Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/12211/Gau-30465.inp -scrdir=/home/scan-user-1/run/12211/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 30466. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 26-Jan-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2306079.cx1/rwf -------------------------------------- # b3lyp/6-31G(d) opt(maxcycle=30) freq -------------------------------------- 1/6=30,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=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; 1/6=30,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=30,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- exo2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.27783 0.53961 -0.22844 C -6.32314 -0.68889 -0.02834 C -5.17406 -1.47712 -0.57545 C -3.84425 -0.84761 -0.25869 C -3.83197 0.55908 0.26195 C -5.15013 1.26347 0.43889 C -2.58848 -1.38219 -0.89295 C -1.3332 -0.95891 -0.14152 C -1.32022 0.52872 0.40916 C -2.56454 1.3584 0.12139 C -3.50984 -0.58306 1.17943 Cl -4.64445 -1.04135 2.44443 H -7.01822 1.05886 -0.8547 H -7.15339 -1.16372 0.51499 H -5.19964 -2.49869 -0.13441 H -5.28004 -1.50785 -1.68297 H -5.07155 2.28354 0.00065 H -5.37016 1.30341 1.52919 H -2.52543 -1.00098 -1.93673 H -2.6414 -2.49362 -0.86677 H -0.46833 -1.07324 -0.83266 H -1.28752 -1.61233 0.75833 H -0.44972 1.05218 -0.04581 H -1.26968 0.43805 1.51731 H -2.5014 1.74757 -0.91944 H -2.60056 2.18569 0.86507 H -2.67913 -0.83223 1.83306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2455 estimate D2E/DX2 ! ! R2 R(1,6) 1.497 estimate D2E/DX2 ! ! R3 R(1,13) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.497 estimate D2E/DX2 ! ! R5 R(2,14) 1.1 estimate D2E/DX2 ! ! R6 R(3,4) 1.505 estimate D2E/DX2 ! ! R7 R(3,15) 1.113 estimate D2E/DX2 ! ! R8 R(3,16) 1.113 estimate D2E/DX2 ! ! R9 R(4,5) 1.5 estimate D2E/DX2 ! ! R10 R(4,7) 1.505 estimate D2E/DX2 ! ! R11 R(4,11) 1.5 estimate D2E/DX2 ! ! R12 R(5,6) 1.505 estimate D2E/DX2 ! ! R13 R(5,10) 1.505 estimate D2E/DX2 ! ! R14 R(5,11) 1.5 estimate D2E/DX2 ! ! R15 R(6,17) 1.113 estimate D2E/DX2 ! ! R16 R(6,18) 1.113 estimate D2E/DX2 ! ! R17 R(7,8) 1.523 estimate D2E/DX2 ! ! R18 R(7,19) 1.113 estimate D2E/DX2 ! ! R19 R(7,20) 1.113 estimate D2E/DX2 ! ! R20 R(8,9) 1.5863 estimate D2E/DX2 ! ! R21 R(8,21) 1.113 estimate D2E/DX2 ! ! R22 R(8,22) 1.113 estimate D2E/DX2 ! ! R23 R(9,10) 1.523 estimate D2E/DX2 ! ! R24 R(9,23) 1.113 estimate D2E/DX2 ! ! R25 R(9,24) 1.113 estimate D2E/DX2 ! ! R26 R(10,25) 1.113 estimate D2E/DX2 ! ! R27 R(10,26) 1.113 estimate D2E/DX2 ! ! R28 R(11,12) 1.76 estimate D2E/DX2 ! ! R29 R(11,27) 1.086 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.6402 estimate D2E/DX2 ! ! A2 A(2,1,13) 122.18 estimate D2E/DX2 ! ! A3 A(6,1,13) 122.1799 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.6402 estimate D2E/DX2 ! ! A5 A(1,2,14) 122.1799 estimate D2E/DX2 ! ! A6 A(3,2,14) 122.1799 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.4 estimate D2E/DX2 ! ! A8 A(2,3,15) 108.7129 estimate D2E/DX2 ! ! A9 A(2,3,16) 107.7652 estimate D2E/DX2 ! ! A10 A(4,3,15) 108.7128 estimate D2E/DX2 ! ! A11 A(4,3,16) 107.7652 estimate D2E/DX2 ! ! A12 A(15,3,16) 111.5171 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.2 estimate D2E/DX2 ! ! A14 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A15 A(3,4,11) 118.2 estimate D2E/DX2 ! ! A16 A(5,4,7) 118.2 estimate D2E/DX2 ! ! A17 A(7,4,11) 106.3003 estimate D2E/DX2 ! ! A18 A(4,5,6) 118.2 estimate D2E/DX2 ! ! A19 A(4,5,10) 118.2 estimate D2E/DX2 ! ! A20 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,11) 118.2 estimate D2E/DX2 ! ! A22 A(10,5,11) 106.3003 estimate D2E/DX2 ! ! A23 A(1,6,5) 112.4 estimate D2E/DX2 ! ! A24 A(1,6,17) 108.7129 estimate D2E/DX2 ! ! A25 A(1,6,18) 107.7652 estimate D2E/DX2 ! ! A26 A(5,6,17) 108.7128 estimate D2E/DX2 ! ! A27 A(5,6,18) 107.7652 estimate D2E/DX2 ! ! A28 A(17,6,18) 111.5172 estimate D2E/DX2 ! ! A29 A(4,7,8) 112.4 estimate D2E/DX2 ! ! A30 A(4,7,19) 108.7129 estimate D2E/DX2 ! ! A31 A(4,7,20) 107.7652 estimate D2E/DX2 ! ! A32 A(8,7,19) 108.7128 estimate D2E/DX2 ! ! A33 A(8,7,20) 107.7652 estimate D2E/DX2 ! ! A34 A(19,7,20) 111.5171 estimate D2E/DX2 ! ! A35 A(7,8,9) 116.0182 estimate D2E/DX2 ! ! A36 A(7,8,21) 107.7905 estimate D2E/DX2 ! ! A37 A(7,8,22) 105.6383 estimate D2E/DX2 ! ! A38 A(9,8,21) 107.7904 estimate D2E/DX2 ! ! A39 A(9,8,22) 105.6383 estimate D2E/DX2 ! ! A40 A(21,8,22) 114.1949 estimate D2E/DX2 ! ! A41 A(8,9,10) 116.0141 estimate D2E/DX2 ! ! A42 A(8,9,23) 107.7915 estimate D2E/DX2 ! ! A43 A(8,9,24) 105.6407 estimate D2E/DX2 ! ! A44 A(10,9,23) 107.7915 estimate D2E/DX2 ! ! A45 A(10,9,24) 105.6407 estimate D2E/DX2 ! ! A46 A(23,9,24) 114.1918 estimate D2E/DX2 ! ! A47 A(5,10,9) 112.4 estimate D2E/DX2 ! ! A48 A(5,10,25) 108.7128 estimate D2E/DX2 ! ! A49 A(5,10,26) 107.7652 estimate D2E/DX2 ! ! A50 A(9,10,25) 108.7129 estimate D2E/DX2 ! ! A51 A(9,10,26) 107.7653 estimate D2E/DX2 ! ! A52 A(25,10,26) 111.5171 estimate D2E/DX2 ! ! A53 A(4,11,12) 119.9638 estimate D2E/DX2 ! ! A54 A(4,11,27) 135.0 estimate D2E/DX2 ! ! A55 A(5,11,12) 119.9637 estimate D2E/DX2 ! ! A56 A(5,11,27) 135.0 estimate D2E/DX2 ! ! A57 A(12,11,27) 90.0444 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.6523 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 115.3477 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 115.3477 estimate D2E/DX2 ! ! D4 D(13,1,2,14) -64.6522 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 46.3063 estimate D2E/DX2 ! ! D6 D(2,1,6,17) 166.7034 estimate D2E/DX2 ! ! D7 D(2,1,6,18) -72.2878 estimate D2E/DX2 ! ! D8 D(13,1,6,5) -133.6937 estimate D2E/DX2 ! ! D9 D(13,1,6,17) -13.2967 estimate D2E/DX2 ! ! D10 D(13,1,6,18) 107.7122 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 46.3063 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 166.7034 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -72.2878 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -133.6938 estimate D2E/DX2 ! ! D15 D(14,2,3,15) -13.2966 estimate D2E/DX2 ! ! D16 D(14,2,3,16) 107.7122 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -12.8401 estimate D2E/DX2 ! ! D18 D(2,3,4,7) -171.0758 estimate D2E/DX2 ! ! D19 D(2,3,4,11) 56.29 estimate D2E/DX2 ! ! D20 D(15,3,4,5) -133.2373 estimate D2E/DX2 ! ! D21 D(15,3,4,7) 68.527 estimate D2E/DX2 ! ! D22 D(15,3,4,11) -64.1072 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 105.754 estimate D2E/DX2 ! ! D24 D(16,3,4,7) -52.4817 estimate D2E/DX2 ! ! D25 D(16,3,4,11) 174.8841 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D27 D(3,4,5,10) -158.6318 estimate D2E/DX2 ! ! D28 D(7,4,5,6) 158.6318 estimate D2E/DX2 ! ! D29 D(7,4,5,10) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,7,8) -161.1706 estimate D2E/DX2 ! ! D31 D(3,4,7,19) 78.4323 estimate D2E/DX2 ! ! D32 D(3,4,7,20) -42.5765 estimate D2E/DX2 ! ! D33 D(5,4,7,8) 40.5937 estimate D2E/DX2 ! ! D34 D(5,4,7,19) -79.8034 estimate D2E/DX2 ! ! D35 D(5,4,7,20) 159.1878 estimate D2E/DX2 ! ! D36 D(11,4,7,8) -23.6653 estimate D2E/DX2 ! ! D37 D(11,4,7,19) -144.0625 estimate D2E/DX2 ! ! D38 D(11,4,7,20) 94.9288 estimate D2E/DX2 ! ! D39 D(3,4,11,12) 1.4082 estimate D2E/DX2 ! ! D40 D(3,4,11,27) 126.7022 estimate D2E/DX2 ! ! D41 D(7,4,11,12) -137.0006 estimate D2E/DX2 ! ! D42 D(7,4,11,27) -11.7066 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -12.8401 estimate D2E/DX2 ! ! D44 D(4,5,6,17) -133.2372 estimate D2E/DX2 ! ! D45 D(4,5,6,18) 105.754 estimate D2E/DX2 ! ! D46 D(10,5,6,1) 145.3957 estimate D2E/DX2 ! ! D47 D(10,5,6,17) 24.9986 estimate D2E/DX2 ! ! D48 D(10,5,6,18) -96.0102 estimate D2E/DX2 ! ! D49 D(11,5,6,1) -81.9702 estimate D2E/DX2 ! ! D50 D(11,5,6,17) 157.6327 estimate D2E/DX2 ! ! D51 D(11,5,6,18) 36.6239 estimate D2E/DX2 ! ! D52 D(4,5,10,9) -40.5974 estimate D2E/DX2 ! ! D53 D(4,5,10,25) 79.7998 estimate D2E/DX2 ! ! D54 D(4,5,10,26) -159.1915 estimate D2E/DX2 ! ! D55 D(6,5,10,9) 161.1667 estimate D2E/DX2 ! ! D56 D(6,5,10,25) -78.4361 estimate D2E/DX2 ! ! D57 D(6,5,10,26) 42.5726 estimate D2E/DX2 ! ! D58 D(11,5,10,9) 23.6616 estimate D2E/DX2 ! ! D59 D(11,5,10,25) 144.0587 estimate D2E/DX2 ! ! D60 D(11,5,10,26) -94.9326 estimate D2E/DX2 ! ! D61 D(6,5,11,12) -1.4082 estimate D2E/DX2 ! ! D62 D(6,5,11,27) -126.7021 estimate D2E/DX2 ! ! D63 D(10,5,11,12) 137.0005 estimate D2E/DX2 ! ! D64 D(10,5,11,27) 11.7066 estimate D2E/DX2 ! ! D65 D(4,7,8,9) -39.649 estimate D2E/DX2 ! ! D66 D(4,7,8,21) -160.5595 estimate D2E/DX2 ! ! D67 D(4,7,8,22) 76.9749 estimate D2E/DX2 ! ! D68 D(19,7,8,9) 80.7482 estimate D2E/DX2 ! ! D69 D(19,7,8,21) -40.1623 estimate D2E/DX2 ! ! D70 D(19,7,8,22) -162.6279 estimate D2E/DX2 ! ! D71 D(20,7,8,9) -158.2431 estimate D2E/DX2 ! ! D72 D(20,7,8,21) 80.8464 estimate D2E/DX2 ! ! D73 D(20,7,8,22) -41.6192 estimate D2E/DX2 ! ! D74 D(7,8,9,10) -0.0055 estimate D2E/DX2 ! ! D75 D(7,8,9,23) -120.9154 estimate D2E/DX2 ! ! D76 D(7,8,9,24) 116.6208 estimate D2E/DX2 ! ! D77 D(21,8,9,10) 120.9049 estimate D2E/DX2 ! ! D78 D(21,8,9,23) -0.0049 estimate D2E/DX2 ! ! D79 D(21,8,9,24) -122.4687 estimate D2E/DX2 ! ! D80 D(22,8,9,10) -116.6294 estimate D2E/DX2 ! ! D81 D(22,8,9,23) 122.4607 estimate D2E/DX2 ! ! D82 D(22,8,9,24) -0.0031 estimate D2E/DX2 ! ! D83 D(8,9,10,5) 39.6575 estimate D2E/DX2 ! ! D84 D(8,9,10,25) -80.7397 estimate D2E/DX2 ! ! D85 D(8,9,10,26) 158.2516 estimate D2E/DX2 ! ! D86 D(23,9,10,5) 160.5674 estimate D2E/DX2 ! ! D87 D(23,9,10,25) 40.1702 estimate D2E/DX2 ! ! D88 D(23,9,10,26) -80.8385 estimate D2E/DX2 ! ! D89 D(24,9,10,5) -76.9688 estimate D2E/DX2 ! ! D90 D(24,9,10,25) 162.634 estimate D2E/DX2 ! ! D91 D(24,9,10,26) 41.6253 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 30 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.277832 0.539611 -0.228436 2 6 0 -6.323135 -0.688886 -0.028340 3 6 0 -5.174064 -1.477122 -0.575449 4 6 0 -3.844250 -0.847611 -0.258690 5 6 0 -3.831965 0.559081 0.261951 6 6 0 -5.150129 1.263468 0.438892 7 6 0 -2.588477 -1.382191 -0.892948 8 6 0 -1.333204 -0.958908 -0.141517 9 6 0 -1.320217 0.528715 0.409160 10 6 0 -2.564542 1.358398 0.121393 11 6 0 -3.509838 -0.583055 1.179426 12 17 0 -4.644445 -1.041346 2.444431 13 1 0 -7.018218 1.058860 -0.854702 14 1 0 -7.153388 -1.163723 0.514993 15 1 0 -5.199644 -2.498690 -0.134412 16 1 0 -5.280043 -1.507849 -1.682966 17 1 0 -5.071551 2.283537 0.000653 18 1 0 -5.370159 1.303413 1.529194 19 1 0 -2.525434 -1.000979 -1.936726 20 1 0 -2.641395 -2.493624 -0.866767 21 1 0 -0.468326 -1.073240 -0.832663 22 1 0 -1.287516 -1.612334 0.758325 23 1 0 -0.449724 1.052178 -0.045809 24 1 0 -1.269675 0.438047 1.517308 25 1 0 -2.501395 1.747571 -0.919437 26 1 0 -2.600560 2.185693 0.865069 27 1 0 -2.679132 -0.832231 1.833059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.245510 0.000000 3 C 2.325066 1.497000 0.000000 4 C 2.801361 2.494619 1.505000 0.000000 5 C 2.494619 2.801360 2.578486 1.500000 0.000000 6 C 1.497000 2.325067 2.922378 2.578487 1.505000 7 C 4.212629 3.895624 2.606737 1.505000 2.578486 8 C 5.167442 4.998513 3.899878 2.516241 2.951421 9 C 4.998459 5.167509 4.454770 2.951447 2.516241 10 C 3.818549 4.282618 3.916040 2.578486 1.505000 11 C 3.302158 3.063419 2.578486 1.500000 1.500000 12 Cl 3.508788 3.009456 3.096784 2.825723 2.825723 13 H 1.100000 2.054417 3.148030 3.750191 3.413049 14 H 2.054418 1.100000 2.281448 3.413049 3.750191 15 H 3.225307 2.132809 1.113000 2.139766 3.373072 16 H 2.702468 2.120502 1.113000 2.127435 3.186194 17 H 2.132809 3.225306 3.805911 3.373072 2.139766 18 H 2.120502 2.702468 3.492757 3.186194 2.127434 19 H 4.401382 4.261675 3.015796 2.139767 2.995829 20 H 4.778248 4.185122 2.744550 2.127434 3.465612 21 H 6.059434 5.922284 4.730037 3.431795 3.895731 22 H 5.523388 5.179677 4.111264 2.855873 3.381664 23 H 5.853454 6.126056 5.384911 3.895808 3.431824 24 H 5.304675 5.403375 4.826154 3.381645 2.855854 25 H 4.024690 4.619099 4.202396 2.995800 2.139767 26 H 4.174646 4.787374 4.702577 3.465621 2.127434 27 H 4.368335 4.094400 3.527248 2.394400 2.394400 6 7 8 9 10 6 C 0.000000 7 C 3.916040 0.000000 8 C 4.454744 1.522999 0.000000 9 C 3.899868 2.637334 1.586328 0.000000 10 C 2.606737 2.922377 2.637275 1.523000 0.000000 11 C 2.578486 2.404633 2.573692 2.573671 2.404633 12 Cl 3.096784 3.934626 4.202171 4.202132 3.934625 13 H 2.281448 5.057944 6.074488 5.860513 4.569214 14 H 3.148030 4.782096 5.860674 6.074655 5.251050 15 H 3.805911 2.939412 4.161771 4.950819 4.678282 16 H 3.492758 2.807926 4.272580 4.919838 4.341086 17 H 1.113000 4.516829 4.950646 4.161584 2.674987 18 H 1.112999 4.562565 4.919998 4.272782 3.139493 19 H 4.202417 1.113000 2.155448 3.048884 3.131141 20 H 4.702577 1.113000 2.143060 3.536670 3.977492 21 H 5.384825 2.143391 1.113000 2.198659 3.349210 22 H 4.826184 2.114750 1.113000 2.169580 3.295713 23 H 4.730051 3.349337 2.198673 1.113000 2.143404 24 H 4.111231 3.295730 2.169613 1.112999 2.114783 25 H 3.015826 3.131085 3.048747 2.155449 1.113001 26 H 2.744527 3.977508 3.536654 2.143060 1.113000 27 H 3.527249 2.782407 2.393015 2.392971 2.782407 11 12 13 14 15 11 C 0.000000 12 Cl 1.760000 0.000000 13 H 4.375190 4.574925 0.000000 14 H 3.748880 3.167413 2.614232 0.000000 15 H 2.872503 3.013723 4.059826 2.453768 0.000000 16 H 3.490295 4.202025 3.208624 2.908413 1.840176 17 H 3.470706 4.148411 2.453768 4.059827 4.785848 18 H 2.672432 2.619583 2.908413 3.208624 4.153631 19 H 3.294558 4.866865 5.059528 5.239787 3.555682 20 H 2.931104 4.133443 5.637097 4.902650 2.661016 21 H 3.679617 5.308515 6.888209 6.820148 4.990474 22 H 2.485047 3.799731 6.525188 5.888032 4.109422 23 H 3.679604 5.308467 6.618116 7.082643 5.931126 24 H 2.484984 3.799636 6.249607 6.179675 5.176607 25 H 3.294541 4.866860 4.569486 5.672236 5.091910 26 H 2.931138 4.133477 4.872686 5.662984 5.449554 27 H 1.086001 2.068806 5.443156 4.676126 3.605691 16 17 18 19 20 16 H 0.000000 17 H 4.153631 0.000000 18 H 4.269577 1.840176 0.000000 19 H 2.812327 4.585215 5.041357 0.000000 20 H 2.932643 5.429488 5.253977 1.840176 0.000000 21 H 4.905560 5.757781 5.937577 2.335780 2.596321 22 H 4.680928 5.483685 5.075805 3.028118 2.291415 23 H 5.706663 4.783272 5.172469 3.478447 4.248542 24 H 5.487378 4.490026 4.190820 3.946907 4.019966 25 H 4.347599 2.782001 3.797746 2.930867 4.243832 26 H 5.226315 2.619654 2.981637 4.243887 4.989682 27 H 4.425339 4.334673 3.448904 3.776689 3.170286 21 22 23 24 25 21 H 0.000000 22 H 1.868940 0.000000 23 H 2.266470 2.906570 0.000000 24 H 2.906632 2.186421 1.868906 0.000000 25 H 3.478200 3.946815 2.335841 3.028153 0.000000 26 H 4.248454 4.020011 2.596276 2.291492 1.840176 27 H 3.471573 1.923593 3.471513 1.923506 3.776666 26 27 26 H 0.000000 27 H 3.170338 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210286 -1.377845 -0.201902 2 6 0 -2.346392 -0.517761 0.688617 3 6 0 -1.170491 -0.333698 1.596573 4 6 0 0.128215 -0.242003 0.841602 5 6 0 0.134582 -0.629376 -0.607502 6 6 0 -1.158084 -1.088395 -1.226647 7 6 0 1.435129 -0.257885 1.587757 8 6 0 2.585821 0.290976 0.754579 9 6 0 2.592538 -0.118617 -0.777944 10 6 0 1.447535 -1.012582 -1.235462 11 6 0 0.260175 0.813242 -0.216246 12 17 0 -1.069929 1.925246 -0.519351 13 1 0 -2.823298 -2.290658 -0.233351 14 1 0 -3.270444 0.068398 0.800633 15 1 0 -1.312158 0.604341 2.178624 16 1 0 -1.113687 -1.223143 2.263229 17 1 0 -0.964552 -2.015412 -1.811415 18 1 0 -1.533928 -0.266752 -1.876578 19 1 0 1.670269 -1.307486 1.873792 20 1 0 1.323001 0.393846 2.482991 21 1 0 3.536150 -0.070470 1.207348 22 1 0 2.465561 1.397367 0.768906 23 1 0 3.545781 -0.655597 -0.982269 24 1 0 2.474763 0.832809 -1.343350 25 1 0 1.682745 -2.064369 -0.957630 26 1 0 1.344161 -0.894789 -2.337373 27 1 0 0.971986 1.606391 -0.425142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592999 0.7655640 0.7166613 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 862.4830067711 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) 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 integrals in memory in canonical form, NReq= 270821364. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.196152877 A.U. after 15 cycles Convg = 0.4060D-08 -V/T = 2.0054 S**2 = 0.0000 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52039 -10.22605 -10.20211 -10.20177 -10.19088 Alpha occ. eigenvalues -- -10.18952 -10.18930 -10.18896 -10.18849 -10.18813 Alpha occ. eigenvalues -- -10.16452 -10.16039 -9.43788 -7.20107 -7.19228 Alpha occ. eigenvalues -- -7.19219 -0.92459 -0.82727 -0.82083 -0.77324 Alpha occ. eigenvalues -- -0.76558 -0.71747 -0.66593 -0.64146 -0.59358 Alpha occ. eigenvalues -- -0.57517 -0.52906 -0.49900 -0.49444 -0.47842 Alpha occ. eigenvalues -- -0.47040 -0.45372 -0.43703 -0.41947 -0.41622 Alpha occ. eigenvalues -- -0.39343 -0.38926 -0.37978 -0.36978 -0.35930 Alpha occ. eigenvalues -- -0.35313 -0.33159 -0.32720 -0.32293 -0.31897 Alpha occ. eigenvalues -- -0.29585 -0.26266 -0.24205 -0.17479 Alpha virt. eigenvalues -- -0.03019 0.05306 0.06254 0.09248 0.10618 Alpha virt. eigenvalues -- 0.11933 0.12801 0.13164 0.13984 0.14469 Alpha virt. eigenvalues -- 0.14880 0.16123 0.16747 0.17872 0.18837 Alpha virt. eigenvalues -- 0.19451 0.20244 0.21365 0.22225 0.22687 Alpha virt. eigenvalues -- 0.24584 0.25622 0.25768 0.28491 0.30137 Alpha virt. eigenvalues -- 0.30999 0.33131 0.35302 0.38407 0.41473 Alpha virt. eigenvalues -- 0.42284 0.45276 0.48777 0.49789 0.51076 Alpha virt. eigenvalues -- 0.52336 0.54020 0.55103 0.56511 0.57153 Alpha virt. eigenvalues -- 0.58940 0.60160 0.60336 0.61306 0.61964 Alpha virt. eigenvalues -- 0.63387 0.65533 0.66073 0.66482 0.68010 Alpha virt. eigenvalues -- 0.68454 0.70230 0.71949 0.73902 0.75760 Alpha virt. eigenvalues -- 0.76587 0.79150 0.81171 0.82147 0.82711 Alpha virt. eigenvalues -- 0.83270 0.83911 0.84682 0.85452 0.85997 Alpha virt. eigenvalues -- 0.86338 0.87555 0.88115 0.89050 0.90410 Alpha virt. eigenvalues -- 0.90701 0.90975 0.92240 0.93349 0.94419 Alpha virt. eigenvalues -- 0.95020 0.96083 0.96512 0.97262 0.98788 Alpha virt. eigenvalues -- 1.01200 1.04519 1.07280 1.08819 1.13788 Alpha virt. eigenvalues -- 1.14590 1.23530 1.24591 1.30527 1.32425 Alpha virt. eigenvalues -- 1.35181 1.36920 1.42673 1.47323 1.52441 Alpha virt. eigenvalues -- 1.55874 1.58922 1.61845 1.65048 1.70545 Alpha virt. eigenvalues -- 1.72525 1.73327 1.75133 1.77220 1.78544 Alpha virt. eigenvalues -- 1.80811 1.82274 1.85133 1.88303 1.89810 Alpha virt. eigenvalues -- 1.91450 1.93512 1.95166 1.97316 1.98501 Alpha virt. eigenvalues -- 2.01279 2.04148 2.05255 2.06936 2.10638 Alpha virt. eigenvalues -- 2.13969 2.14549 2.15905 2.17016 2.18721 Alpha virt. eigenvalues -- 2.20969 2.22260 2.26271 2.27968 2.30289 Alpha virt. eigenvalues -- 2.33815 2.35258 2.36161 2.39756 2.41689 Alpha virt. eigenvalues -- 2.44171 2.47375 2.49288 2.53073 2.54436 Alpha virt. eigenvalues -- 2.60788 2.62342 2.64025 2.67904 2.73121 Alpha virt. eigenvalues -- 2.76887 2.80448 2.81924 2.84310 2.87474 Alpha virt. eigenvalues -- 2.89633 2.98105 3.03493 4.11867 4.19050 Alpha virt. eigenvalues -- 4.23665 4.29127 4.34808 4.34842 4.41812 Alpha virt. eigenvalues -- 4.45766 4.53117 4.57585 4.67895 4.75368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059247 0.578399 -0.074681 0.003462 -0.027083 0.389657 2 C 0.578399 5.071355 0.385619 -0.038930 -0.016402 -0.059391 3 C -0.074681 0.385619 5.077724 0.382140 -0.027994 -0.040635 4 C 0.003462 -0.038930 0.382140 4.971663 0.363096 -0.044274 5 C -0.027083 -0.016402 -0.027994 0.363096 4.985804 0.368724 6 C 0.389657 -0.059391 -0.040635 -0.044274 0.368724 5.094629 7 C -0.001252 0.005642 -0.040145 0.369423 -0.035567 0.003845 8 C 0.000030 -0.000177 0.003935 -0.030628 -0.014427 0.000100 9 C -0.000193 0.000054 0.000130 -0.013500 -0.033967 0.004428 10 C 0.003125 -0.000250 0.003876 -0.033579 0.394801 -0.039536 11 C -0.013327 0.005213 -0.041708 0.168616 0.138359 -0.016972 12 Cl -0.009729 0.001714 -0.010667 -0.047858 -0.052773 -0.006071 13 H 0.342709 -0.048081 0.008769 0.000506 0.004748 -0.049714 14 H -0.047162 0.345819 -0.045708 0.003454 0.000236 0.008140 15 H 0.011837 -0.040401 0.332185 -0.019954 0.006039 0.000662 16 H -0.027432 -0.031411 0.381192 -0.039007 -0.003548 0.001766 17 H -0.038971 0.010837 0.000740 0.002025 -0.036340 0.345457 18 H -0.028938 -0.033010 0.001093 0.002934 -0.028965 0.370641 19 H 0.000031 -0.000032 -0.003118 -0.041268 -0.007824 0.000173 20 H 0.000031 0.000017 -0.003909 -0.039312 0.006233 -0.000130 21 H -0.000001 0.000002 -0.000132 0.004366 0.000032 0.000013 22 H 0.000001 -0.000004 -0.000110 -0.007935 0.000426 -0.000017 23 H 0.000003 -0.000001 0.000012 0.000053 0.004556 -0.000136 24 H -0.000004 0.000001 -0.000019 0.000251 -0.007463 -0.000105 25 H 0.000102 0.000056 0.000076 -0.007844 -0.041628 -0.002021 26 H 0.000149 -0.000065 -0.000096 0.006050 -0.038692 -0.005018 27 H -0.000140 0.000500 0.001086 -0.014509 -0.015968 0.000607 7 8 9 10 11 12 1 C -0.001252 0.000030 -0.000193 0.003125 -0.013327 -0.009729 2 C 0.005642 -0.000177 0.000054 -0.000250 0.005213 0.001714 3 C -0.040145 0.003935 0.000130 0.003876 -0.041708 -0.010667 4 C 0.369423 -0.030628 -0.013500 -0.033579 0.168616 -0.047858 5 C -0.035567 -0.014427 -0.033967 0.394801 0.138359 -0.052773 6 C 0.003845 0.000100 0.004428 -0.039536 -0.016972 -0.006071 7 C 5.067136 0.367610 -0.045993 -0.015288 -0.057783 0.004897 8 C 0.367610 5.077164 0.352405 -0.045824 -0.018196 0.000725 9 C -0.045993 0.352405 5.088439 0.365239 -0.020515 0.000825 10 C -0.015288 -0.045824 0.365239 5.042184 -0.056366 0.004861 11 C -0.057783 -0.018196 -0.020515 -0.056366 5.666234 0.194734 12 Cl 0.004897 0.000725 0.000825 0.004861 0.194734 17.062261 13 H 0.000015 0.000000 0.000003 -0.000071 -0.000131 -0.000042 14 H -0.000166 0.000003 -0.000001 0.000004 0.000654 0.002347 15 H -0.003571 0.000012 0.000001 -0.000160 -0.015375 0.007491 16 H -0.002747 0.000006 0.000004 0.000010 0.007448 0.000213 17 H 0.000095 -0.000010 0.000330 -0.008182 0.005640 0.000357 18 H -0.000329 0.000007 -0.000245 0.002739 -0.019039 0.015094 19 H 0.359986 -0.041913 -0.001574 0.003408 0.009540 -0.000216 20 H 0.367788 -0.034810 0.004945 -0.000041 -0.007035 0.000280 21 H -0.034031 0.366946 -0.034098 0.002173 0.001268 -0.000035 22 H -0.042111 0.375602 -0.042669 0.003818 0.001755 -0.000076 23 H 0.002269 -0.034194 0.365690 -0.033506 0.001348 -0.000038 24 H 0.003808 -0.042514 0.374888 -0.042097 0.002002 -0.000114 25 H 0.003247 -0.001354 -0.043649 0.360801 0.009416 -0.000221 26 H -0.000015 0.004872 -0.035833 0.368889 -0.006572 0.000230 27 H -0.010024 -0.001812 -0.000646 -0.011252 0.386319 -0.086635 13 14 15 16 17 18 1 C 0.342709 -0.047162 0.011837 -0.027432 -0.038971 -0.028938 2 C -0.048081 0.345819 -0.040401 -0.031411 0.010837 -0.033010 3 C 0.008769 -0.045708 0.332185 0.381192 0.000740 0.001093 4 C 0.000506 0.003454 -0.019954 -0.039007 0.002025 0.002934 5 C 0.004748 0.000236 0.006039 -0.003548 -0.036340 -0.028965 6 C -0.049714 0.008140 0.000662 0.001766 0.345457 0.370641 7 C 0.000015 -0.000166 -0.003571 -0.002747 0.000095 -0.000329 8 C 0.000000 0.000003 0.000012 0.000006 -0.000010 0.000007 9 C 0.000003 -0.000001 0.000001 0.000004 0.000330 -0.000245 10 C -0.000071 0.000004 -0.000160 0.000010 -0.008182 0.002739 11 C -0.000131 0.000654 -0.015375 0.007448 0.005640 -0.019039 12 Cl -0.000042 0.002347 0.007491 0.000213 0.000357 0.015094 13 H 0.623740 -0.006556 -0.000452 0.000838 -0.001940 -0.000112 14 H -0.006556 0.600950 -0.001065 0.000410 -0.000423 0.001019 15 H -0.000452 -0.001065 0.619878 -0.041067 -0.000014 0.000195 16 H 0.000838 0.000410 -0.041067 0.594181 0.000020 -0.000128 17 H -0.001940 -0.000423 -0.000014 0.000020 0.623806 -0.038281 18 H -0.000112 0.001019 0.000195 -0.000128 -0.038281 0.573942 19 H -0.000002 0.000003 -0.000376 0.003385 -0.000032 0.000000 20 H 0.000000 -0.000004 0.004445 -0.000364 0.000001 0.000008 21 H 0.000000 0.000000 -0.000003 0.000005 0.000000 0.000000 22 H 0.000000 0.000000 -0.000010 0.000009 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 -0.000001 -0.000006 0.000003 24 H 0.000000 0.000000 0.000000 -0.000001 0.000012 -0.000007 25 H -0.000026 0.000001 -0.000001 -0.000050 0.002815 -0.000235 26 H 0.000002 0.000000 0.000005 -0.000002 0.001174 0.001833 27 H 0.000006 -0.000004 0.000127 -0.000021 -0.000008 0.000589 19 20 21 22 23 24 1 C 0.000031 0.000031 -0.000001 0.000001 0.000003 -0.000004 2 C -0.000032 0.000017 0.000002 -0.000004 -0.000001 0.000001 3 C -0.003118 -0.003909 -0.000132 -0.000110 0.000012 -0.000019 4 C -0.041268 -0.039312 0.004366 -0.007935 0.000053 0.000251 5 C -0.007824 0.006233 0.000032 0.000426 0.004556 -0.007463 6 C 0.000173 -0.000130 0.000013 -0.000017 -0.000136 -0.000105 7 C 0.359986 0.367788 -0.034031 -0.042111 0.002269 0.003808 8 C -0.041913 -0.034810 0.366946 0.375602 -0.034194 -0.042514 9 C -0.001574 0.004945 -0.034098 -0.042669 0.365690 0.374888 10 C 0.003408 -0.000041 0.002173 0.003818 -0.033506 -0.042097 11 C 0.009540 -0.007035 0.001268 0.001755 0.001348 0.002002 12 Cl -0.000216 0.000280 -0.000035 -0.000076 -0.000038 -0.000114 13 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000003 -0.000004 0.000000 0.000000 0.000000 0.000000 15 H -0.000376 0.004445 -0.000003 -0.000010 0.000000 0.000000 16 H 0.003385 -0.000364 0.000005 0.000009 -0.000001 -0.000001 17 H -0.000032 0.000001 0.000000 -0.000001 -0.000006 0.000012 18 H 0.000000 0.000008 0.000000 0.000000 0.000003 -0.000007 19 H 0.624179 -0.031436 -0.005785 0.006109 0.000275 -0.000197 20 H -0.031436 0.600602 0.000032 -0.008824 -0.000123 -0.000205 21 H -0.005785 0.000032 0.593041 -0.023507 -0.009369 0.003556 22 H 0.006109 -0.008824 -0.023507 0.603933 0.003581 -0.014147 23 H 0.000275 -0.000123 -0.009369 0.003581 0.592791 -0.023299 24 H -0.000197 -0.000205 0.003556 -0.014147 -0.023299 0.604379 25 H -0.000784 -0.000080 0.000243 -0.000197 -0.005377 0.006119 26 H -0.000079 0.000014 -0.000127 -0.000199 0.000139 -0.008879 27 H 0.000186 0.001021 0.000404 0.001582 0.000288 0.001462 25 26 27 1 C 0.000102 0.000149 -0.000140 2 C 0.000056 -0.000065 0.000500 3 C 0.000076 -0.000096 0.001086 4 C -0.007844 0.006050 -0.014509 5 C -0.041628 -0.038692 -0.015968 6 C -0.002021 -0.005018 0.000607 7 C 0.003247 -0.000015 -0.010024 8 C -0.001354 0.004872 -0.001812 9 C -0.043649 -0.035833 -0.000646 10 C 0.360801 0.368889 -0.011252 11 C 0.009416 -0.006572 0.386319 12 Cl -0.000221 0.000230 -0.086635 13 H -0.000026 0.000002 0.000006 14 H 0.000001 0.000000 -0.000004 15 H -0.000001 0.000005 0.000127 16 H -0.000050 -0.000002 -0.000021 17 H 0.002815 0.001174 -0.000008 18 H -0.000235 0.001833 0.000589 19 H -0.000784 -0.000079 0.000186 20 H -0.000080 0.000014 0.001021 21 H 0.000243 -0.000127 0.000404 22 H -0.000197 -0.000199 0.001582 23 H -0.005377 0.000139 0.000288 24 H 0.006119 -0.008879 0.001462 25 H 0.621989 -0.030889 0.000165 26 H -0.030889 0.600154 0.001005 27 H 0.000165 0.001005 0.543670 Mulliken atomic charges: 1 1 C -0.119869 2 C -0.137072 3 C -0.289654 4 C 0.100560 5 C 0.115589 6 C -0.324820 7 C -0.266740 8 C -0.283557 9 C -0.284496 10 C -0.269776 11 C -0.325527 12 Cl -0.081554 13 H 0.125794 14 H 0.138051 15 H 0.139575 16 H 0.156292 17 H 0.130902 18 H 0.179192 19 H 0.127362 20 H 0.140858 21 H 0.135007 22 H 0.142994 23 H 0.135041 24 H 0.142574 25 H 0.129324 26 H 0.141951 27 H 0.202001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005925 2 C 0.000979 3 C 0.006212 4 C 0.100560 5 C 0.115589 6 C -0.014726 7 C 0.001479 8 C -0.005557 9 C -0.006881 10 C 0.001500 11 C -0.123527 12 Cl -0.081554 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 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1987.2434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5705 Y= -1.3943 Z= 0.4327 Tot= 2.1443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.9036 YY= -81.4006 ZZ= -79.5718 XY= 1.6426 XZ= -0.7172 YZ= 0.6645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3884 YY= -1.1086 ZZ= 0.7202 XY= 1.6426 XZ= -0.7172 YZ= 0.6645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1340 YYY= 0.3634 ZZZ= -2.2413 XYY= 2.0992 XXY= 0.9079 XXZ= 0.8444 XZZ= -0.8933 YZZ= 2.4806 YYZ= 0.9637 XYZ= -1.7904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1439.3947 YYYY= -648.0438 ZZZZ= -615.7823 XXXY= -33.6550 XXXZ= 4.2646 YYYX= 4.3496 YYYZ= -4.7047 ZZZX= 1.7612 ZZZY= -3.0444 XXYY= -340.3950 XXZZ= -352.0367 YYZZ= -211.4431 XXYZ= -3.0751 YYXZ= -0.2333 ZZXY= -3.1248 N-N= 8.624830067711D+02 E-N=-3.809227704331D+03 KE= 8.834231294624D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008962445 0.152689888 -0.021493744 2 6 -0.020332304 -0.148212415 0.016051698 3 6 0.017713897 -0.024115588 0.029865066 4 6 0.022669664 -0.015899122 0.013965701 5 6 0.023676286 0.000703851 0.022154568 6 6 0.018520612 0.027092180 -0.035881654 7 6 -0.001455493 0.000660657 -0.026418158 8 6 0.012052135 0.009373867 0.003498820 9 6 0.011885653 -0.009439080 -0.003552778 10 6 -0.000581420 0.016580793 -0.019227455 11 6 -0.042057153 -0.016232100 0.039491810 12 17 -0.038121899 -0.008765544 0.024586020 13 1 -0.017490285 0.014215264 0.035298315 14 1 -0.013108519 -0.013396616 -0.035745639 15 1 0.004409395 0.003241925 -0.011835494 16 1 -0.003419095 -0.006484164 0.010529277 17 1 0.002856995 -0.004029344 0.011451473 18 1 -0.003432082 0.007442427 -0.010853207 19 1 -0.000405790 -0.011167997 0.003397196 20 1 0.000563198 0.009612565 -0.009101182 21 1 -0.005238487 -0.006904194 0.014106483 22 1 0.014684297 0.001644366 -0.016439447 23 1 -0.005241872 -0.003856599 0.015204559 24 1 0.014743741 0.009129953 -0.013572838 25 1 -0.000779946 0.006207187 0.009968865 26 1 0.000479715 -0.001410934 -0.013168663 27 1 0.016371203 0.011318773 -0.032279590 ------------------------------------------------------------------- Cartesian Forces: Max 0.152689888 RMS 0.028945174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.169460326 RMS 0.017532817 Search for a local minimum. Step number 1 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00400 0.00800 0.00813 0.01167 0.01371 Eigenvalues --- 0.01704 0.02081 0.02400 0.02588 0.02764 Eigenvalues --- 0.02977 0.03622 0.03791 0.04190 0.04361 Eigenvalues --- 0.04554 0.04572 0.04727 0.04997 0.05210 Eigenvalues --- 0.05532 0.05560 0.06049 0.06106 0.07020 Eigenvalues --- 0.08217 0.08223 0.08578 0.08598 0.08786 Eigenvalues --- 0.09051 0.09289 0.09320 0.10169 0.10345 Eigenvalues --- 0.10966 0.11506 0.12356 0.15515 0.16000 Eigenvalues --- 0.16000 0.17246 0.17996 0.19175 0.19570 Eigenvalues --- 0.20309 0.22136 0.22810 0.24199 0.28355 Eigenvalues --- 0.29520 0.29539 0.30086 0.30195 0.30498 Eigenvalues --- 0.31413 0.32023 0.32278 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32284 0.32285 0.32285 Eigenvalues --- 0.32402 0.33682 0.33682 0.35279 0.78271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23944677D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04665414 RMS(Int)= 0.00082554 Iteration 2 RMS(Cart)= 0.00100741 RMS(Int)= 0.00030509 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00030509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35367 0.16946 0.00000 0.08434 0.08400 2.43767 R2 2.82892 0.02148 0.00000 0.02480 0.02447 2.85339 R3 2.07870 -0.00162 0.00000 -0.00157 -0.00157 2.07713 R4 2.82892 0.02341 0.00000 0.02686 0.02654 2.85546 R5 2.07870 -0.00198 0.00000 -0.00192 -0.00192 2.07678 R6 2.84404 0.01381 0.00000 0.00944 0.00967 2.85371 R7 2.10327 -0.00777 0.00000 -0.00778 -0.00778 2.09549 R8 2.10327 -0.00997 0.00000 -0.00999 -0.00999 2.09328 R9 2.83459 0.02487 0.00000 0.01262 0.01170 2.84629 R10 2.84404 0.02804 0.00000 0.02905 0.02915 2.87319 R11 2.83459 0.00272 0.00000 0.00611 0.00695 2.84154 R12 2.84404 0.01907 0.00000 0.01458 0.01481 2.85885 R13 2.84404 0.02651 0.00000 0.02866 0.02876 2.87280 R14 2.83459 0.01357 0.00000 0.01545 0.01623 2.85082 R15 2.10326 -0.00800 0.00000 -0.00801 -0.00801 2.09525 R16 2.10326 -0.00968 0.00000 -0.00969 -0.00969 2.09357 R17 2.87805 0.02201 0.00000 0.02064 0.02053 2.89858 R18 2.10327 -0.00703 0.00000 -0.00704 -0.00704 2.09623 R19 2.10327 -0.00984 0.00000 -0.00985 -0.00985 2.09341 R20 2.99773 0.00307 0.00000 0.00046 0.00024 2.99797 R21 2.10326 -0.01212 0.00000 -0.01213 -0.01213 2.09113 R22 2.10326 -0.01366 0.00000 -0.01368 -0.01368 2.08959 R23 2.87805 0.01949 0.00000 0.02060 0.02052 2.89857 R24 2.10326 -0.01213 0.00000 -0.01214 -0.01214 2.09112 R25 2.10326 -0.01359 0.00000 -0.01361 -0.01361 2.08966 R26 2.10327 -0.00720 0.00000 -0.00721 -0.00721 2.09606 R27 2.10326 -0.00986 0.00000 -0.00988 -0.00988 2.09339 R28 3.32592 0.04453 0.00000 0.04751 0.04751 3.37343 R29 2.05224 -0.00950 0.00000 -0.00892 -0.00892 2.04333 A1 2.01830 -0.00595 0.00000 0.01551 0.01444 2.03274 A2 2.13244 0.01351 0.00000 0.00884 0.00934 2.14178 A3 2.13244 -0.00755 0.00000 -0.02435 -0.02384 2.10860 A4 2.01830 -0.00547 0.00000 0.01452 0.01361 2.03191 A5 2.13244 0.01379 0.00000 0.01016 0.01059 2.14304 A6 2.13244 -0.00832 0.00000 -0.02468 -0.02424 2.10820 A7 1.96175 0.00095 0.00000 0.00791 0.00763 1.96938 A8 1.89740 0.00015 0.00000 0.01181 0.01172 1.90912 A9 1.88086 0.00180 0.00000 -0.00962 -0.00965 1.87121 A10 1.89740 0.00974 0.00000 0.01319 0.01310 1.91050 A11 1.88086 -0.00806 0.00000 -0.01221 -0.01221 1.86865 A12 1.94634 -0.00487 0.00000 -0.01174 -0.01168 1.93467 A13 2.06298 0.01660 0.00000 0.01126 0.01114 2.07412 A14 2.09440 -0.00549 0.00000 -0.00758 -0.00819 2.08621 A15 2.06298 -0.02516 0.00000 -0.03127 -0.03103 2.03195 A16 2.06298 -0.01427 0.00000 -0.01461 -0.01436 2.04862 A17 1.85529 0.03190 0.00000 0.05190 0.05253 1.90782 A18 2.06298 0.01526 0.00000 0.01123 0.01115 2.07413 A19 2.06298 -0.00768 0.00000 -0.01248 -0.01226 2.05071 A20 2.09440 -0.01012 0.00000 -0.00620 -0.00650 2.08789 A21 2.06298 -0.02028 0.00000 -0.03466 -0.03450 2.02848 A22 1.85529 0.03365 0.00000 0.05197 0.05239 1.90768 A23 1.96175 0.00077 0.00000 0.00751 0.00723 1.96898 A24 1.89740 -0.00181 0.00000 0.00650 0.00650 1.90390 A25 1.88086 0.00279 0.00000 -0.00634 -0.00642 1.87444 A26 1.89740 0.01030 0.00000 0.01451 0.01445 1.91184 A27 1.88086 -0.00735 0.00000 -0.01096 -0.01088 1.86998 A28 1.94634 -0.00496 0.00000 -0.01182 -0.01178 1.93456 A29 1.96175 0.01774 0.00000 0.02582 0.02585 1.98760 A30 1.89740 -0.00271 0.00000 -0.00422 -0.00435 1.89304 A31 1.88086 -0.00482 0.00000 -0.00293 -0.00301 1.87785 A32 1.89740 -0.00747 0.00000 -0.01224 -0.01209 1.88531 A33 1.88086 -0.00004 0.00000 0.00501 0.00469 1.88555 A34 1.94634 -0.00247 0.00000 -0.01124 -0.01126 1.93508 A35 2.02490 -0.00344 0.00000 -0.00899 -0.00897 2.01593 A36 1.88130 0.00158 0.00000 0.00248 0.00247 1.88377 A37 1.84374 0.00388 0.00000 0.01120 0.01122 1.85496 A38 1.88130 0.00109 0.00000 0.00362 0.00378 1.88508 A39 1.84374 0.00476 0.00000 0.01071 0.01056 1.85430 A40 1.99308 -0.00847 0.00000 -0.02051 -0.02050 1.97258 A41 2.02483 -0.00648 0.00000 -0.00902 -0.00896 2.01587 A42 1.88132 0.00243 0.00000 0.00399 0.00414 1.88545 A43 1.84378 0.00502 0.00000 0.01023 0.01007 1.85385 A44 1.88132 0.00121 0.00000 0.00194 0.00194 1.88325 A45 1.84378 0.00595 0.00000 0.01182 0.01183 1.85560 A46 1.99302 -0.00886 0.00000 -0.02045 -0.02043 1.97259 A47 1.96175 0.01842 0.00000 0.02606 0.02605 1.98780 A48 1.89740 -0.00366 0.00000 -0.00549 -0.00561 1.89178 A49 1.88086 -0.00454 0.00000 -0.00244 -0.00251 1.87834 A50 1.89740 -0.00883 0.00000 -0.01162 -0.01141 1.88599 A51 1.88086 0.00126 0.00000 0.00490 0.00456 1.88542 A52 1.94634 -0.00237 0.00000 -0.01120 -0.01123 1.93511 A53 2.09376 0.01078 0.00000 0.00601 0.00624 2.10001 A54 2.35619 -0.02564 0.00000 -0.03537 -0.03632 2.31987 A55 2.09376 0.01401 0.00000 0.00656 0.00659 2.10035 A56 2.35619 -0.02892 0.00000 -0.03526 -0.03600 2.32020 A57 1.57157 0.01923 0.00000 0.04179 0.04240 1.61397 D1 -1.12840 0.03104 0.00000 0.07668 0.07697 -1.05142 D2 2.01320 0.02385 0.00000 0.06750 0.06755 2.08074 D3 2.01320 0.02367 0.00000 0.06508 0.06517 2.07837 D4 -1.12839 0.01647 0.00000 0.05589 0.05575 -1.07265 D5 0.80820 -0.02413 0.00000 -0.05534 -0.05541 0.75279 D6 2.90952 -0.01196 0.00000 -0.02799 -0.02792 2.88161 D7 -1.26166 -0.01733 0.00000 -0.04219 -0.04211 -1.30377 D8 -2.33340 -0.01676 0.00000 -0.04374 -0.04385 -2.37724 D9 -0.23207 -0.00459 0.00000 -0.01638 -0.01636 -0.24843 D10 1.87993 -0.00996 0.00000 -0.03058 -0.03055 1.84938 D11 0.80820 -0.02360 0.00000 -0.05035 -0.05055 0.75764 D12 2.90952 -0.01068 0.00000 -0.02080 -0.02078 2.88874 D13 -1.26166 -0.01539 0.00000 -0.03377 -0.03380 -1.29546 D14 -2.33340 -0.01640 0.00000 -0.04116 -0.04133 -2.37472 D15 -0.23207 -0.00348 0.00000 -0.01161 -0.01155 -0.24362 D16 1.87993 -0.00820 0.00000 -0.02458 -0.02457 1.85536 D17 -0.22410 -0.00370 0.00000 0.00287 0.00318 -0.22093 D18 -2.98584 0.00848 0.00000 0.03762 0.03798 -2.94786 D19 0.98245 -0.00697 0.00000 -0.00157 -0.00156 0.98089 D20 -2.32543 -0.01108 0.00000 -0.02588 -0.02582 -2.35125 D21 1.19602 0.00110 0.00000 0.00888 0.00898 1.20500 D22 -1.11888 -0.01436 0.00000 -0.03031 -0.03056 -1.14944 D23 1.84576 -0.00611 0.00000 -0.01218 -0.01207 1.83368 D24 -0.91598 0.00607 0.00000 0.02257 0.02273 -0.89325 D25 3.05230 -0.00938 0.00000 -0.01662 -0.01681 3.03549 D26 0.00000 -0.00401 0.00000 0.00624 0.00659 0.00659 D27 -2.76865 0.00544 0.00000 0.02876 0.02907 -2.73958 D28 2.76865 -0.01420 0.00000 -0.02646 -0.02627 2.74238 D29 0.00000 -0.00474 0.00000 -0.00394 -0.00378 -0.00378 D30 -2.81296 -0.00433 0.00000 -0.02798 -0.02792 -2.84088 D31 1.36890 -0.00439 0.00000 -0.02615 -0.02620 1.34270 D32 -0.74310 0.00298 0.00000 -0.00847 -0.00849 -0.75159 D33 0.70849 0.00125 0.00000 0.00124 0.00093 0.70942 D34 -1.39283 0.00118 0.00000 0.00306 0.00266 -1.39018 D35 2.77835 0.00855 0.00000 0.02075 0.02036 2.79871 D36 -0.41304 -0.01220 0.00000 -0.02419 -0.02338 -0.43642 D37 -2.51436 -0.01226 0.00000 -0.02237 -0.02166 -2.53602 D38 1.65682 -0.00489 0.00000 -0.00468 -0.00395 1.65287 D39 0.02458 -0.01547 0.00000 -0.02225 -0.02226 0.00231 D40 2.21137 0.00434 0.00000 0.02113 0.02047 2.23184 D41 -2.39111 -0.01701 0.00000 -0.03692 -0.03654 -2.42765 D42 -0.20432 0.00280 0.00000 0.00646 0.00620 -0.19812 D43 -0.22410 -0.00355 0.00000 0.00775 0.00790 -0.21620 D44 -2.32543 -0.00873 0.00000 -0.01498 -0.01511 -2.34054 D45 1.84575 -0.00439 0.00000 -0.00270 -0.00278 1.84297 D46 2.53763 -0.01251 0.00000 -0.01648 -0.01622 2.52141 D47 0.43631 -0.01770 0.00000 -0.03921 -0.03923 0.39708 D48 -1.67569 -0.01335 0.00000 -0.02692 -0.02690 -1.70260 D49 -1.43065 0.00632 0.00000 0.02025 0.02070 -1.40995 D50 2.75121 0.00114 0.00000 -0.00248 -0.00230 2.74891 D51 0.63921 0.00548 0.00000 0.00980 0.01002 0.64923 D52 -0.70856 0.00398 0.00000 0.00431 0.00452 -0.70404 D53 1.39277 0.00212 0.00000 0.00256 0.00289 1.39566 D54 -2.77842 -0.00551 0.00000 -0.01553 -0.01520 -2.79362 D55 2.81289 0.00803 0.00000 0.02345 0.02332 2.83621 D56 -1.36897 0.00617 0.00000 0.02171 0.02169 -1.34728 D57 0.74303 -0.00146 0.00000 0.00362 0.00360 0.74664 D58 0.41297 0.01112 0.00000 0.02342 0.02267 0.43564 D59 2.51430 0.00926 0.00000 0.02168 0.02103 2.53533 D60 -1.65689 0.00163 0.00000 0.00359 0.00295 -1.65394 D61 -0.02458 0.01452 0.00000 0.02244 0.02255 -0.00203 D62 -2.21137 -0.00593 0.00000 -0.02199 -0.02123 -2.23260 D63 2.39111 0.01599 0.00000 0.03579 0.03545 2.42657 D64 0.20432 -0.00446 0.00000 -0.00864 -0.00832 0.19599 D65 -0.69201 -0.00216 0.00000 -0.00149 -0.00108 -0.69309 D66 -2.80229 -0.00247 0.00000 -0.00208 -0.00188 -2.80417 D67 1.34347 0.00451 0.00000 0.01451 0.01471 1.35818 D68 1.40932 0.00065 0.00000 0.00132 0.00153 1.41085 D69 -0.70096 0.00033 0.00000 0.00072 0.00073 -0.70023 D70 -2.83839 0.00731 0.00000 0.01732 0.01733 -2.82106 D71 -2.76186 -0.00665 0.00000 -0.01633 -0.01616 -2.77802 D72 1.41104 -0.00697 0.00000 -0.01693 -0.01695 1.39408 D73 -0.72639 0.00001 0.00000 -0.00033 -0.00036 -0.72675 D74 -0.00010 -0.00135 0.00000 -0.00066 -0.00065 -0.00074 D75 -2.11037 -0.00045 0.00000 -0.00021 -0.00032 -2.11069 D76 2.03542 0.00589 0.00000 0.01604 0.01594 2.05136 D77 2.11019 -0.00076 0.00000 -0.00068 -0.00056 2.10963 D78 -0.00009 0.00013 0.00000 -0.00023 -0.00023 -0.00032 D79 -2.13748 0.00648 0.00000 0.01603 0.01603 -2.12145 D80 -2.03557 -0.00752 0.00000 -0.01694 -0.01682 -2.05239 D81 2.13734 -0.00662 0.00000 -0.01649 -0.01649 2.12085 D82 -0.00005 -0.00028 0.00000 -0.00023 -0.00023 -0.00028 D83 0.69215 0.00094 0.00000 0.00030 -0.00009 0.69206 D84 -1.40917 -0.00018 0.00000 -0.00149 -0.00172 -1.41089 D85 2.76201 0.00703 0.00000 0.01582 0.01563 2.77764 D86 2.80243 0.00070 0.00000 0.00095 0.00077 2.80320 D87 0.70110 -0.00042 0.00000 -0.00084 -0.00085 0.70025 D88 -1.41090 0.00679 0.00000 0.01647 0.01649 -1.39441 D89 -1.34336 -0.00578 0.00000 -0.01551 -0.01570 -1.35906 D90 2.83850 -0.00690 0.00000 -0.01730 -0.01732 2.82118 D91 0.72650 0.00031 0.00000 0.00000 0.00002 0.72652 Item Value Threshold Converged? Maximum Force 0.169460 0.000450 NO RMS Force 0.017533 0.000300 NO Maximum Displacement 0.301007 0.001800 NO RMS Displacement 0.046474 0.001200 NO Predicted change in Energy=-4.861573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.300586 0.565578 -0.211890 2 6 0 -6.351692 -0.713343 -0.051435 3 6 0 -5.170390 -1.503143 -0.565234 4 6 0 -3.845293 -0.863287 -0.225876 5 6 0 -3.832463 0.553063 0.286373 6 6 0 -5.148149 1.281464 0.450935 7 6 0 -2.573570 -1.382627 -0.877566 8 6 0 -1.287865 -0.952492 -0.160153 9 6 0 -1.274504 0.538158 0.382641 10 6 0 -2.548725 1.349389 0.116221 11 6 0 -3.584475 -0.596858 1.230845 12 17 0 -4.803731 -1.033812 2.459345 13 1 0 -7.041214 1.119885 -0.805513 14 1 0 -7.196033 -1.218427 0.438201 15 1 0 -5.203339 -2.529231 -0.146090 16 1 0 -5.246894 -1.525959 -1.670069 17 1 0 -5.062716 2.302007 0.026033 18 1 0 -5.364613 1.323367 1.536642 19 1 0 -2.530447 -1.000071 -1.917894 20 1 0 -2.619114 -2.489411 -0.865605 21 1 0 -0.447136 -1.065342 -0.870755 22 1 0 -1.194666 -1.605630 0.727223 23 1 0 -0.427916 1.068405 -0.093418 24 1 0 -1.176383 0.465761 1.481695 25 1 0 -2.505496 1.724961 -0.926551 26 1 0 -2.577235 2.189665 0.837529 27 1 0 -2.763611 -0.845288 1.889356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.289960 0.000000 3 C 2.383653 1.511042 0.000000 4 C 2.840830 2.516932 1.510120 0.000000 5 C 2.517946 2.839791 2.596780 1.506190 0.000000 6 C 1.509948 2.383306 2.964310 2.599127 1.512838 7 C 4.257849 3.924874 2.618311 1.520426 2.585819 8 C 5.237804 5.070636 3.942247 2.559827 2.990160 9 C 5.061198 5.247143 4.499256 2.990534 2.559813 10 C 3.846879 4.329611 3.933758 2.587287 1.520221 11 C 3.287857 3.052098 2.561714 1.503678 1.508590 12 Cl 3.454580 2.966968 3.082659 2.856237 2.860653 13 H 1.099169 2.098761 3.230788 3.805635 3.436508 14 H 2.099314 1.098984 2.278415 3.434324 3.804581 15 H 3.284224 2.150610 1.108884 2.150819 3.401008 16 H 2.758819 2.121532 1.107716 2.118800 3.186002 17 H 2.145720 3.280213 3.852318 3.400685 2.154091 18 H 2.123124 2.764869 3.527714 3.193158 2.122269 19 H 4.424439 4.262370 3.008666 2.147198 2.994372 20 H 4.828410 4.213007 2.751719 2.134725 3.472163 21 H 6.112028 5.971513 4.753330 3.464703 3.926655 22 H 5.627300 5.291257 4.181786 2.912953 3.436899 23 H 5.895348 6.186074 5.415397 3.927778 3.464211 24 H 5.397745 5.524907 4.900877 3.435876 2.913962 25 H 4.032074 4.637282 4.201532 2.997504 2.146013 26 H 4.195508 4.843990 4.725361 3.472653 2.134910 27 H 4.349250 4.081471 3.500053 2.375829 2.380627 6 7 8 9 10 6 C 0.000000 7 C 3.935829 0.000000 8 C 4.501753 1.533862 0.000000 9 C 3.944907 2.639149 1.586456 0.000000 10 C 2.621764 2.907257 2.639092 1.533856 0.000000 11 C 2.565430 2.466730 2.708462 2.709922 2.470434 12 Cl 3.084289 4.028680 4.385167 4.386255 4.031740 13 H 2.277820 5.121289 6.149167 5.916508 4.591810 14 H 3.231633 4.808885 5.944342 6.176827 5.319288 15 H 3.857575 2.960649 4.221047 5.012402 4.707385 16 H 3.519948 2.792001 4.275818 4.924843 4.328807 17 H 1.108759 4.537496 4.987577 4.193910 2.689938 18 H 1.107869 4.576104 4.967748 4.321720 3.153966 19 H 4.203465 1.109275 2.153120 3.039079 3.107720 20 H 4.727451 1.107785 2.152210 3.540095 3.962994 21 H 5.417922 2.149985 1.106578 2.196987 3.349884 22 H 4.903231 2.127547 1.105763 2.172772 3.307407 23 H 4.756292 3.350563 2.197268 1.106574 2.149589 24 H 4.183630 3.306778 2.172449 1.105798 2.128061 25 H 3.012934 3.108720 3.039530 2.153561 1.109187 26 H 2.753885 3.962680 3.539915 2.152094 1.107774 27 H 3.504019 2.825013 2.527806 2.530128 2.829628 11 12 13 14 15 11 C 0.000000 12 Cl 1.785140 0.000000 13 H 4.363830 4.506000 0.000000 14 H 3.749398 3.137230 2.653017 0.000000 15 H 2.872409 3.030553 4.138680 2.455694 0.000000 16 H 3.470183 4.182184 3.311726 2.887650 1.825093 17 H 3.469898 4.137120 2.450171 4.136953 4.836348 18 H 2.636222 2.592732 2.887575 3.319848 4.207149 19 H 3.344864 4.932462 5.106724 5.231306 3.552741 20 H 2.984758 4.236344 5.708379 4.925800 2.682817 21 H 3.805141 5.483655 6.947038 6.876367 5.028874 22 H 2.642431 4.043831 6.630222 6.020787 4.205374 23 H 3.806657 5.484858 6.651725 7.163772 5.979165 24 H 2.644048 4.045018 6.328937 6.337315 5.275986 25 H 3.348044 4.935281 4.577500 5.703265 5.097610 26 H 2.988971 4.240092 4.875564 5.753943 5.489254 27 H 1.081282 2.126622 5.424215 4.678830 3.595966 16 17 18 19 20 16 H 0.000000 17 H 4.190943 0.000000 18 H 4.291330 1.825053 0.000000 19 H 2.777960 4.592925 5.036337 0.000000 20 H 2.912152 5.451963 5.276915 1.825734 0.000000 21 H 4.887612 5.783325 5.973531 2.332583 2.597208 22 H 4.708918 5.542843 5.159713 3.024509 2.312407 23 H 5.695533 4.797647 5.205101 3.468132 4.249197 24 H 5.519930 4.538098 4.275485 3.942000 4.040339 25 H 4.317009 2.789225 3.795149 2.899860 4.216344 26 H 5.217374 2.617014 3.001451 4.215325 4.979576 27 H 4.393121 4.320107 3.404803 3.817522 3.211515 21 22 23 24 25 21 H 0.000000 22 H 1.845060 0.000000 23 H 2.271012 2.900313 0.000000 24 H 2.900017 2.204592 1.845092 0.000000 25 H 3.467816 3.942852 2.332705 3.025190 0.000000 26 H 4.248603 4.040783 2.596817 2.312830 1.825671 27 H 3.610081 2.095294 3.612351 2.098649 3.821274 26 27 26 H 0.000000 27 H 3.217455 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162958 -1.467770 -0.096446 2 6 0 -2.320550 -0.545127 0.791186 3 6 0 -1.117416 -0.222543 1.646555 4 6 0 0.162657 -0.138682 0.849784 5 6 0 0.171030 -0.648761 -0.567381 6 6 0 -1.105503 -1.219083 -1.145201 7 6 0 1.495859 -0.075420 1.577978 8 6 0 2.656840 0.419077 0.706010 9 6 0 2.664856 -0.115020 -0.787817 10 6 0 1.511085 -1.055007 -1.159232 11 6 0 0.175126 0.835185 -0.295848 12 17 0 -1.268419 1.821767 -0.655788 13 1 0 -2.750146 -2.396953 -0.098187 14 1 0 -3.268216 -0.005394 0.926776 15 1 0 -1.287789 0.737765 2.174197 16 1 0 -0.996706 -1.053387 2.369161 17 1 0 -0.882904 -2.170939 -1.668429 18 1 0 -1.509320 -0.466488 -1.850825 19 1 0 1.747491 -1.093585 1.939243 20 1 0 1.380840 0.627269 2.426616 21 1 0 3.602353 0.104135 1.186980 22 1 0 2.549720 1.517724 0.641109 23 1 0 3.613854 -0.660086 -0.951554 24 1 0 2.560543 0.775658 -1.434811 25 1 0 1.762828 -2.070565 -0.791043 26 1 0 1.406062 -1.049748 -2.262003 27 1 0 0.848359 1.633459 -0.576362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628155 0.7360404 0.6962458 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 854.3561777758 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821364. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.241119717 A.U. after 13 cycles Convg = 0.9131D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003394396 0.081992825 -0.006337789 2 6 -0.009370309 -0.078176204 0.000278467 3 6 0.010645838 -0.013139618 0.024920014 4 6 0.020190886 -0.013889250 0.015961016 5 6 0.020454848 -0.001189977 0.021649257 6 6 0.012950392 0.018094102 -0.036813067 7 6 -0.003249669 0.002829861 -0.017050098 8 6 0.001357468 0.011271279 0.004383834 9 6 0.001102504 -0.011454555 -0.003940295 10 6 -0.002644165 0.008240310 -0.013878270 11 6 -0.030075065 -0.011051670 0.029112403 12 17 -0.023707608 -0.004723538 0.013396361 13 1 -0.015493859 0.008712599 0.033340822 14 1 -0.010412478 -0.008006709 -0.033801186 15 1 0.004433944 0.002890584 -0.008811152 16 1 -0.004562507 -0.006523816 0.006794575 17 1 0.003006603 -0.003263933 0.008691426 18 1 -0.004196742 0.007283842 -0.007903802 19 1 -0.001708028 -0.009384814 0.002165112 20 1 0.000727028 0.006641950 -0.007784058 21 1 -0.003039293 -0.006656299 0.010842353 22 1 0.010928528 0.000425736 -0.011181109 23 1 -0.002936710 -0.001877913 0.012582401 24 1 0.010936469 0.006720577 -0.008866268 25 1 -0.001871506 0.005779180 0.007813352 26 1 0.000595505 -0.000147720 -0.010284716 27 1 0.019332319 0.008603174 -0.025279585 ------------------------------------------------------------------- Cartesian Forces: Max 0.081992825 RMS 0.018085357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092759261 RMS 0.010329223 Search for a local minimum. Step number 2 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.25D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41460. Iteration 1 RMS(Cart)= 0.06549711 RMS(Int)= 0.00183192 Iteration 2 RMS(Cart)= 0.00203578 RMS(Int)= 0.00101387 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00101386 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43767 0.09276 0.11882 0.00000 0.11757 2.55524 R2 2.85339 0.01226 0.03461 0.00000 0.03354 2.88692 R3 2.07713 -0.00317 -0.00222 0.00000 -0.00222 2.07491 R4 2.85546 0.01298 0.03754 0.00000 0.03648 2.89194 R5 2.07678 -0.00338 -0.00272 0.00000 -0.00272 2.07406 R6 2.85371 0.00930 0.01369 0.00000 0.01451 2.86822 R7 2.09549 -0.00614 -0.01100 0.00000 -0.01100 2.08448 R8 2.09328 -0.00633 -0.01413 0.00000 -0.01413 2.07915 R9 2.84629 0.01483 0.01655 0.00000 0.01336 2.85965 R10 2.87319 0.01123 0.04124 0.00000 0.04150 2.91468 R11 2.84154 0.00237 0.00983 0.00000 0.01266 2.85420 R12 2.85885 0.01306 0.02095 0.00000 0.02176 2.88061 R13 2.87280 0.01011 0.04069 0.00000 0.04095 2.91375 R14 2.85082 0.00902 0.02296 0.00000 0.02552 2.87635 R15 2.09525 -0.00611 -0.01134 0.00000 -0.01134 2.08392 R16 2.09357 -0.00665 -0.01371 0.00000 -0.01371 2.07986 R17 2.89858 0.01119 0.02904 0.00000 0.02875 2.92733 R18 2.09623 -0.00533 -0.00996 0.00000 -0.00996 2.08627 R19 2.09341 -0.00675 -0.01394 0.00000 -0.01394 2.07947 R20 2.99797 -0.00095 0.00034 0.00000 -0.00024 2.99772 R21 2.09113 -0.00859 -0.01717 0.00000 -0.01717 2.07396 R22 2.08959 -0.00830 -0.01935 0.00000 -0.01935 2.07024 R23 2.89857 0.01007 0.02902 0.00000 0.02882 2.92739 R24 2.09112 -0.00856 -0.01718 0.00000 -0.01718 2.07394 R25 2.08966 -0.00828 -0.01925 0.00000 -0.01925 2.07040 R26 2.09606 -0.00546 -0.01019 0.00000 -0.01019 2.08587 R27 2.09339 -0.00682 -0.01397 0.00000 -0.01397 2.07942 R28 3.37343 0.02657 0.06720 0.00000 0.06720 3.44063 R29 2.04333 -0.00270 -0.01261 0.00000 -0.01261 2.03071 A1 2.03274 -0.00112 0.02043 0.00000 0.01685 2.04959 A2 2.14178 0.00723 0.01321 0.00000 0.01489 2.15668 A3 2.10860 -0.00616 -0.03373 0.00000 -0.03204 2.07656 A4 2.03191 -0.00092 0.01925 0.00000 0.01618 2.04809 A5 2.14304 0.00768 0.01499 0.00000 0.01644 2.15948 A6 2.10820 -0.00679 -0.03429 0.00000 -0.03282 2.07538 A7 1.96938 0.00157 0.01079 0.00000 0.00998 1.97936 A8 1.90912 0.00177 0.01658 0.00000 0.01620 1.92532 A9 1.87121 -0.00122 -0.01365 0.00000 -0.01377 1.85745 A10 1.91050 0.00634 0.01853 0.00000 0.01816 1.92866 A11 1.86865 -0.00495 -0.01727 0.00000 -0.01727 1.85138 A12 1.93467 -0.00399 -0.01652 0.00000 -0.01626 1.91841 A13 2.07412 0.00899 0.01576 0.00000 0.01528 2.08940 A14 2.08621 -0.00595 -0.01158 0.00000 -0.01367 2.07254 A15 2.03195 -0.00805 -0.04389 0.00000 -0.04289 1.98906 A16 2.04862 -0.00606 -0.02031 0.00000 -0.01935 2.02927 A17 1.90782 0.01609 0.07431 0.00000 0.07614 1.98396 A18 2.07413 0.00825 0.01577 0.00000 0.01543 2.08956 A19 2.05071 -0.00282 -0.01735 0.00000 -0.01651 2.03421 A20 2.08789 -0.00744 -0.00920 0.00000 -0.01026 2.07764 A21 2.02848 -0.00648 -0.04881 0.00000 -0.04807 1.98040 A22 1.90768 0.01667 0.07410 0.00000 0.07523 1.98291 A23 1.96898 0.00117 0.01022 0.00000 0.00937 1.97835 A24 1.90390 -0.00049 0.00920 0.00000 0.00916 1.91305 A25 1.87444 0.00052 -0.00908 0.00000 -0.00938 1.86506 A26 1.91184 0.00716 0.02044 0.00000 0.02016 1.93200 A27 1.86998 -0.00464 -0.01539 0.00000 -0.01513 1.85484 A28 1.93456 -0.00410 -0.01666 0.00000 -0.01650 1.91807 A29 1.98760 0.00557 0.03657 0.00000 0.03649 2.02409 A30 1.89304 -0.00054 -0.00616 0.00000 -0.00656 1.88649 A31 1.87785 -0.00119 -0.00426 0.00000 -0.00446 1.87339 A32 1.88531 -0.00133 -0.01710 0.00000 -0.01655 1.86876 A33 1.88555 0.00085 0.00664 0.00000 0.00561 1.89116 A34 1.93508 -0.00355 -0.01593 0.00000 -0.01602 1.91906 A35 2.01593 -0.00053 -0.01269 0.00000 -0.01257 2.00335 A36 1.88377 0.00024 0.00350 0.00000 0.00346 1.88723 A37 1.85496 0.00261 0.01588 0.00000 0.01594 1.87090 A38 1.88508 0.00085 0.00535 0.00000 0.00590 1.89098 A39 1.85430 0.00289 0.01494 0.00000 0.01440 1.86870 A40 1.97258 -0.00645 -0.02899 0.00000 -0.02895 1.94363 A41 2.01587 -0.00183 -0.01268 0.00000 -0.01246 2.00341 A42 1.88545 0.00147 0.00585 0.00000 0.00637 1.89182 A43 1.85385 0.00299 0.01424 0.00000 0.01367 1.86752 A44 1.88325 0.00002 0.00274 0.00000 0.00272 1.88597 A45 1.85560 0.00357 0.01673 0.00000 0.01673 1.87233 A46 1.97259 -0.00663 -0.02890 0.00000 -0.02884 1.94376 A47 1.98780 0.00598 0.03685 0.00000 0.03662 2.02442 A48 1.89178 -0.00112 -0.00794 0.00000 -0.00833 1.88346 A49 1.87834 -0.00107 -0.00356 0.00000 -0.00373 1.87461 A50 1.88599 -0.00187 -0.01614 0.00000 -0.01542 1.87057 A51 1.88542 0.00140 0.00645 0.00000 0.00534 1.89076 A52 1.93511 -0.00350 -0.01588 0.00000 -0.01600 1.91911 A53 2.10001 0.00473 0.00883 0.00000 0.00951 2.10952 A54 2.31987 -0.01715 -0.05139 0.00000 -0.05442 2.26545 A55 2.10035 0.00620 0.00932 0.00000 0.00929 2.10964 A56 2.32020 -0.01845 -0.05092 0.00000 -0.05323 2.26697 A57 1.61397 0.01553 0.05998 0.00000 0.06191 1.67589 D1 -1.05142 0.02456 0.10889 0.00000 0.10975 -0.94167 D2 2.08074 0.02052 0.09555 0.00000 0.09566 2.17640 D3 2.07837 0.02029 0.09219 0.00000 0.09247 2.17084 D4 -1.07265 0.01625 0.07886 0.00000 0.07838 -0.99427 D5 0.75279 -0.01846 -0.07838 0.00000 -0.07851 0.67428 D6 2.88161 -0.00889 -0.03949 0.00000 -0.03919 2.84242 D7 -1.30377 -0.01377 -0.05957 0.00000 -0.05928 -1.36305 D8 -2.37724 -0.01438 -0.06203 0.00000 -0.06237 -2.43961 D9 -0.24843 -0.00481 -0.02314 0.00000 -0.02305 -0.27148 D10 1.84938 -0.00969 -0.04322 0.00000 -0.04314 1.80624 D11 0.75764 -0.01789 -0.07151 0.00000 -0.07213 0.68551 D12 2.88874 -0.00743 -0.02939 0.00000 -0.02927 2.85947 D13 -1.29546 -0.01194 -0.04781 0.00000 -0.04788 -1.34334 D14 -2.37472 -0.01402 -0.05846 0.00000 -0.05901 -2.43374 D15 -0.24362 -0.00356 -0.01634 0.00000 -0.01615 -0.25977 D16 1.85536 -0.00807 -0.03476 0.00000 -0.03476 1.82060 D17 -0.22093 -0.00106 0.00449 0.00000 0.00548 -0.21545 D18 -2.94786 0.00835 0.05372 0.00000 0.05476 -2.89310 D19 0.98089 -0.00120 -0.00220 0.00000 -0.00211 0.97878 D20 -2.35125 -0.00895 -0.03653 0.00000 -0.03635 -2.38760 D21 1.20500 0.00046 0.01270 0.00000 0.01293 1.21793 D22 -1.14944 -0.00910 -0.04322 0.00000 -0.04394 -1.19338 D23 1.83368 -0.00481 -0.01708 0.00000 -0.01671 1.81697 D24 -0.89325 0.00460 0.03215 0.00000 0.03257 -0.86068 D25 3.03549 -0.00496 -0.02378 0.00000 -0.02430 3.01119 D26 0.00659 -0.00048 0.00932 0.00000 0.01046 0.01705 D27 -2.73958 0.00666 0.04112 0.00000 0.04217 -2.69740 D28 2.74238 -0.00977 -0.03715 0.00000 -0.03656 2.70582 D29 -0.00378 -0.00262 -0.00535 0.00000 -0.00485 -0.00863 D30 -2.84088 -0.00406 -0.03950 0.00000 -0.03929 -2.88017 D31 1.34270 -0.00558 -0.03706 0.00000 -0.03712 1.30558 D32 -0.75159 -0.00037 -0.01202 0.00000 -0.01206 -0.76366 D33 0.70942 0.00170 0.00131 0.00000 0.00026 0.70968 D34 -1.39018 0.00017 0.00376 0.00000 0.00242 -1.38776 D35 2.79871 0.00539 0.02880 0.00000 0.02748 2.82619 D36 -0.43642 -0.00416 -0.03308 0.00000 -0.03042 -0.46684 D37 -2.53602 -0.00568 -0.03064 0.00000 -0.02826 -2.56428 D38 1.65287 -0.00047 -0.00559 0.00000 -0.00320 1.64967 D39 0.00231 -0.00705 -0.03150 0.00000 -0.03149 -0.02917 D40 2.23184 0.00666 0.02896 0.00000 0.02669 2.25853 D41 -2.42765 -0.00750 -0.05169 0.00000 -0.05045 -2.47810 D42 -0.19812 0.00621 0.00876 0.00000 0.00773 -0.19039 D43 -0.21620 -0.00067 0.01118 0.00000 0.01166 -0.20454 D44 -2.34054 -0.00595 -0.02137 0.00000 -0.02180 -2.36234 D45 1.84297 -0.00233 -0.00393 0.00000 -0.00419 1.83878 D46 2.52141 -0.00680 -0.02295 0.00000 -0.02207 2.49934 D47 0.39708 -0.01208 -0.05550 0.00000 -0.05553 0.34154 D48 -1.70260 -0.00846 -0.03806 0.00000 -0.03792 -1.74052 D49 -1.40995 0.00390 0.02929 0.00000 0.03073 -1.37922 D50 2.74891 -0.00138 -0.00326 0.00000 -0.00274 2.74617 D51 0.64923 0.00224 0.01418 0.00000 0.01487 0.66410 D52 -0.70404 0.00145 0.00640 0.00000 0.00717 -0.69687 D53 1.39566 0.00214 0.00409 0.00000 0.00518 1.40084 D54 -2.79362 -0.00326 -0.02150 0.00000 -0.02039 -2.81401 D55 2.83621 0.00496 0.03299 0.00000 0.03261 2.86882 D56 -1.34728 0.00565 0.03069 0.00000 0.03062 -1.31666 D57 0.74664 0.00025 0.00510 0.00000 0.00505 0.75168 D58 0.43564 0.00352 0.03206 0.00000 0.02955 0.46519 D59 2.53533 0.00421 0.02976 0.00000 0.02756 2.56289 D60 -1.65394 -0.00119 0.00417 0.00000 0.00199 -1.65195 D61 -0.00203 0.00669 0.03189 0.00000 0.03218 0.03014 D62 -2.23260 -0.00752 -0.03004 0.00000 -0.02746 -2.26006 D63 2.42657 0.00716 0.05015 0.00000 0.04905 2.47562 D64 0.19599 -0.00706 -0.01178 0.00000 -0.01058 0.18541 D65 -0.69309 -0.00190 -0.00153 0.00000 -0.00014 -0.69323 D66 -2.80417 -0.00283 -0.00266 0.00000 -0.00199 -2.80616 D67 1.35818 0.00321 0.02082 0.00000 0.02151 1.37969 D68 1.41085 0.00004 0.00217 0.00000 0.00290 1.41376 D69 -0.70023 -0.00090 0.00104 0.00000 0.00106 -0.69917 D70 -2.82106 0.00515 0.02452 0.00000 0.02456 -2.79651 D71 -2.77802 -0.00448 -0.02285 0.00000 -0.02221 -2.80022 D72 1.39408 -0.00541 -0.02398 0.00000 -0.02405 1.37003 D73 -0.72675 0.00063 -0.00050 0.00000 -0.00055 -0.72730 D74 -0.00074 -0.00067 -0.00092 0.00000 -0.00087 -0.00162 D75 -2.11069 -0.00057 -0.00046 0.00000 -0.00084 -2.11153 D76 2.05136 0.00479 0.02255 0.00000 0.02220 2.07355 D77 2.10963 -0.00008 -0.00079 0.00000 -0.00037 2.10926 D78 -0.00032 0.00002 -0.00033 0.00000 -0.00034 -0.00066 D79 -2.12145 0.00539 0.02268 0.00000 0.02269 -2.09876 D80 -2.05239 -0.00563 -0.02379 0.00000 -0.02339 -2.07577 D81 2.12085 -0.00553 -0.02333 0.00000 -0.02335 2.09750 D82 -0.00028 -0.00016 -0.00032 0.00000 -0.00032 -0.00060 D83 0.69206 0.00124 -0.00013 0.00000 -0.00151 0.69055 D84 -1.41089 0.00015 -0.00243 0.00000 -0.00322 -1.41411 D85 2.77764 0.00459 0.02210 0.00000 0.02140 2.79904 D86 2.80320 0.00193 0.00109 0.00000 0.00047 2.80367 D87 0.70025 0.00084 -0.00121 0.00000 -0.00123 0.69901 D88 -1.39441 0.00528 0.02333 0.00000 0.02339 -1.37102 D89 -1.35906 -0.00391 -0.02221 0.00000 -0.02286 -1.38192 D90 2.82118 -0.00500 -0.02451 0.00000 -0.02457 2.79661 D91 0.72652 -0.00056 0.00003 0.00000 0.00005 0.72657 Item Value Threshold Converged? Maximum Force 0.092759 0.000450 NO RMS Force 0.010329 0.000300 NO Maximum Displacement 0.423734 0.001800 NO RMS Displacement 0.065018 0.001200 NO Predicted change in Energy=-2.935402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.330638 0.600764 -0.187326 2 6 0 -6.388571 -0.746405 -0.086542 3 6 0 -5.164039 -1.539277 -0.548965 4 6 0 -3.846131 -0.884866 -0.176705 5 6 0 -3.832667 0.543456 0.322972 6 6 0 -5.144819 1.305341 0.469375 7 6 0 -2.553014 -1.383476 -0.853599 8 6 0 -1.225500 -0.943471 -0.187458 9 6 0 -1.211578 0.551137 0.343943 10 6 0 -2.526907 1.335560 0.110872 11 6 0 -3.691472 -0.614140 1.301141 12 17 0 -5.027962 -1.018195 2.469683 13 1 0 -7.070196 1.201085 -0.733459 14 1 0 -7.248755 -1.290375 0.324297 15 1 0 -5.206602 -2.570743 -0.160363 16 1 0 -5.198330 -1.551330 -1.648605 17 1 0 -5.049988 2.326361 0.063657 18 1 0 -5.357233 1.349277 1.548401 19 1 0 -2.538548 -1.000634 -1.888998 20 1 0 -2.589473 -2.483259 -0.860343 21 1 0 -0.420016 -1.055567 -0.924428 22 1 0 -1.066778 -1.594404 0.679300 23 1 0 -0.399830 1.090527 -0.160628 24 1 0 -1.047776 0.504801 1.426248 25 1 0 -2.512517 1.693140 -0.933295 26 1 0 -2.545841 2.192375 0.801052 27 1 0 -2.883080 -0.860898 1.964764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352176 0.000000 3 C 2.464045 1.530346 0.000000 4 C 2.894821 2.547803 1.517799 0.000000 5 C 2.550205 2.892073 2.621183 1.513262 0.000000 6 C 1.527695 2.462849 3.021463 2.626979 1.524351 7 C 4.318747 3.963046 2.633349 1.542385 2.595169 8 C 5.333582 5.167816 3.999720 2.621308 3.044473 9 C 5.146793 5.354455 4.559502 3.045331 2.621184 10 C 3.885513 4.391582 3.956581 2.598719 1.541889 11 C 3.264464 3.036034 2.539139 1.510377 1.522098 12 Cl 3.373083 2.908507 3.066314 2.901356 2.911332 13 H 1.097995 2.162367 3.343211 3.880176 3.468446 14 H 2.163587 1.097547 2.273891 3.463133 3.877189 15 H 3.364913 2.175019 1.103062 2.166410 3.437956 16 H 2.837071 2.122408 1.100240 2.106919 3.184380 17 H 2.163502 3.355034 3.915542 3.437881 2.174365 18 H 2.126155 2.851067 3.574915 3.201689 2.115496 19 H 4.454224 4.258656 2.996502 2.157574 2.991951 20 H 4.894944 4.248362 2.759791 2.145091 3.479479 21 H 6.182411 6.035005 4.783378 3.510910 3.969770 22 H 5.768711 5.443077 4.277758 2.993491 3.513909 23 H 5.951056 6.264569 5.455673 3.972332 3.509634 24 H 5.524623 5.690179 5.002334 3.511612 2.995719 25 H 4.040767 4.657484 4.198428 2.999511 2.154710 26 H 4.223127 4.918416 4.754233 3.480829 2.145557 27 H 4.318982 4.063180 3.461475 2.348176 2.359959 6 7 8 9 10 6 C 0.000000 7 C 3.962001 0.000000 8 C 4.566142 1.549078 0.000000 9 C 4.006862 2.641265 1.586327 0.000000 10 C 2.642517 2.885142 2.641334 1.549107 0.000000 11 C 2.547246 2.555557 2.899207 2.902408 2.564036 12 Cl 3.068177 4.159688 4.639471 4.641805 4.166464 13 H 2.272610 5.205702 6.249617 5.992214 4.623035 14 H 3.344449 4.842117 6.054902 6.311819 5.407118 15 H 3.927393 2.988597 4.300921 5.095162 4.744843 16 H 3.556582 2.767292 4.276426 4.927961 4.308873 17 H 1.102761 4.564989 5.038012 4.238321 2.711061 18 H 1.100612 4.593603 5.033996 4.390239 3.174495 19 H 4.203819 1.104006 2.150024 3.025701 3.075292 20 H 4.759353 1.100408 2.164288 3.543509 3.940882 21 H 5.462631 2.159218 1.097495 2.194728 3.350870 22 H 5.008294 2.145499 1.095525 2.176414 3.322616 23 H 4.791448 3.352179 2.195359 1.097483 2.158289 24 H 4.282783 3.320999 2.175575 1.095611 2.146672 25 H 3.007804 3.077915 3.027278 2.151268 1.103792 26 H 2.766139 3.940131 3.543160 2.163993 1.100381 27 H 3.470482 2.885343 2.717802 2.723017 2.896239 11 12 13 14 15 11 C 0.000000 12 Cl 1.820702 0.000000 13 H 4.341707 4.399550 0.000000 14 H 3.750437 3.099788 2.712583 0.000000 15 H 2.874005 3.059323 4.245952 2.458582 0.000000 16 H 3.442375 4.156146 3.452125 2.857391 1.803922 17 H 3.467489 4.120134 2.445993 4.240671 4.904726 18 H 2.586679 2.561661 2.857112 3.470454 4.278916 19 H 3.414030 5.019521 5.169011 5.212358 3.545692 20 H 3.062682 4.379693 5.802360 4.953308 2.710534 21 H 3.981261 5.723159 7.025230 6.945943 5.078480 22 H 2.869951 4.385026 6.771386 6.199620 4.335483 23 H 3.984667 5.725806 6.695830 7.267161 6.042347 24 H 2.873466 4.387499 6.435735 6.548976 5.410373 25 H 3.421430 5.025839 4.588517 5.737146 5.102570 26 H 3.072310 4.387826 4.879259 5.871477 5.539969 27 H 1.074608 2.209118 5.391115 4.683450 3.583084 16 17 18 19 20 16 H 0.000000 17 H 4.241501 0.000000 18 H 4.319678 1.803762 0.000000 19 H 2.726810 4.603160 5.028199 0.000000 20 H 2.880275 5.480909 5.305741 1.805243 0.000000 21 H 4.858240 5.818109 6.022813 2.328432 2.597875 22 H 4.742437 5.622933 5.275282 3.019077 2.340761 23 H 5.676186 4.816799 5.250102 3.454611 4.249246 24 H 5.559630 4.603524 4.393117 3.934412 4.066182 25 H 4.272218 2.798863 3.790708 2.858403 4.177746 26 H 5.201138 2.613896 3.028741 4.175132 4.962226 27 H 4.346667 4.297478 3.343600 3.871655 3.271008 21 22 23 24 25 21 H 0.000000 22 H 1.811240 0.000000 23 H 2.278052 2.891221 0.000000 24 H 2.890417 2.228218 1.811377 0.000000 25 H 3.454567 3.936823 2.328864 3.020772 0.000000 26 H 4.248004 4.067204 2.596971 2.341575 1.805078 27 H 3.801580 2.342947 3.806821 2.350207 3.880616 26 27 26 H 0.000000 27 H 3.284879 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.107352 1.527904 0.279010 2 6 0 2.283142 0.400727 1.004922 3 6 0 1.049207 -0.197621 1.684145 4 6 0 -0.203356 -0.126525 0.829894 5 6 0 -0.213995 0.732747 -0.415698 6 6 0 1.040353 1.501907 -0.814008 7 6 0 -1.571124 -0.379595 1.496316 8 6 0 -2.754957 -0.649220 0.534296 9 6 0 -2.764112 0.245111 -0.775865 10 6 0 -1.589020 1.248544 -0.885466 11 6 0 -0.059396 -0.777502 -0.525371 12 17 0 1.520807 -1.519834 -1.041955 13 1 0 2.668198 2.455693 0.452945 14 1 0 3.248232 -0.110882 1.112004 15 1 0 1.248295 -1.237933 1.992139 16 1 0 0.849604 0.423816 2.569867 17 1 0 0.787452 2.533956 -1.108962 18 1 0 1.473646 0.963112 -1.670339 19 1 0 -1.833270 0.513123 2.090591 20 1 0 -1.457108 -1.251196 2.158290 21 1 0 -3.688437 -0.468482 1.082425 22 1 0 -2.677954 -1.692994 0.210596 23 1 0 -3.701609 0.815208 -0.799459 24 1 0 -2.690149 -0.437121 -1.629945 25 1 0 -1.851121 2.125996 -0.269237 26 1 0 -1.486037 1.547126 -1.939545 27 1 0 -0.688018 -1.501109 -1.011180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2757941 0.6953980 0.6688133 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 843.8247636801 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.273983654 A.U. after 16 cycles Convg = 0.4131D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003783042 0.007236063 0.003023931 2 6 0.004678997 -0.004060674 -0.010244678 3 6 0.002265659 0.001858237 0.017507777 4 6 0.015269838 -0.011600045 0.017224111 5 6 0.014075939 -0.003144421 0.020211356 6 6 0.006167918 0.006148315 -0.037691939 7 6 -0.004962852 0.004998619 -0.004675620 8 6 -0.011043927 0.014269781 0.005102619 9 6 -0.011407619 -0.013985744 -0.005063507 10 6 -0.004568060 -0.001626837 -0.006266289 11 6 -0.015846007 -0.004758830 0.015830394 12 17 -0.004257516 -0.001127477 0.002405432 13 1 -0.013383139 0.001873723 0.029707642 14 1 -0.007564600 -0.001343338 -0.030186997 15 1 0.004269980 0.001915605 -0.004426392 16 1 -0.005813824 -0.006619903 0.001146337 17 1 0.003211542 -0.001806514 0.004699648 18 1 -0.005116472 0.007218860 -0.003604912 19 1 -0.003609521 -0.006741474 0.000454165 20 1 0.001095443 0.002167387 -0.006202037 21 1 0.000027128 -0.006072483 0.005419590 22 1 0.007519110 -0.002149415 -0.004307162 23 1 0.000209664 0.001138904 0.008000359 24 1 0.007433061 0.004379197 -0.002012638 25 1 -0.003391532 0.005016202 0.004641762 26 1 0.000924037 0.002009439 -0.006245357 27 1 0.020033711 0.004806824 -0.014447595 ------------------------------------------------------------------- Cartesian Forces: Max 0.037691939 RMS 0.010005829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016813185 RMS 0.004967043 Search for a local minimum. Step number 3 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00405 0.00783 0.00792 0.01146 0.01343 Eigenvalues --- 0.01780 0.02223 0.02398 0.02540 0.02785 Eigenvalues --- 0.02804 0.03433 0.03615 0.03879 0.04158 Eigenvalues --- 0.04303 0.04405 0.04927 0.05057 0.05394 Eigenvalues --- 0.05463 0.05774 0.06097 0.06107 0.07232 Eigenvalues --- 0.08487 0.08493 0.08838 0.08844 0.09130 Eigenvalues --- 0.09436 0.09469 0.09735 0.10384 0.10859 Eigenvalues --- 0.11325 0.11808 0.12406 0.15826 0.15995 Eigenvalues --- 0.16364 0.17052 0.18609 0.19170 0.20147 Eigenvalues --- 0.21262 0.21878 0.24315 0.24410 0.28224 Eigenvalues --- 0.29523 0.29669 0.30139 0.30295 0.30522 Eigenvalues --- 0.31711 0.32057 0.32241 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32284 Eigenvalues --- 0.32284 0.32285 0.32285 0.32305 0.32385 Eigenvalues --- 0.33314 0.33682 0.34210 0.35756 0.68562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.37093407D-02. Quartic linear search produced a step of 0.69803. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.05956032 RMS(Int)= 0.00291657 Iteration 2 RMS(Cart)= 0.00385376 RMS(Int)= 0.00121172 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00121171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55524 0.00994 0.08207 -0.02585 0.05369 2.60893 R2 2.88692 0.00134 0.02341 -0.00914 0.01264 2.89956 R3 2.07491 -0.00474 -0.00155 -0.00814 -0.00969 2.06522 R4 2.89194 0.00046 0.02546 -0.01171 0.01241 2.90435 R5 2.07406 -0.00470 -0.00190 -0.00791 -0.00980 2.06426 R6 2.86822 0.00374 0.01013 0.00353 0.01512 2.88334 R7 2.08448 -0.00352 -0.00768 -0.00337 -0.01105 2.07343 R8 2.07915 -0.00089 -0.00986 0.00279 -0.00707 2.07208 R9 2.85965 0.00452 0.00933 -0.00185 0.00642 2.86607 R10 2.91468 -0.00748 0.02897 -0.02564 0.00350 2.91819 R11 2.85420 0.00045 0.00884 0.00109 0.01188 2.86608 R12 2.88061 0.00544 0.01519 0.00457 0.02093 2.90154 R13 2.91375 -0.00781 0.02858 -0.02569 0.00296 2.91671 R14 2.87635 0.00249 0.01782 0.00279 0.02263 2.89898 R15 2.08392 -0.00313 -0.00791 -0.00250 -0.01041 2.07350 R16 2.07986 -0.00225 -0.00957 -0.00008 -0.00965 2.07021 R17 2.92733 -0.00061 0.02007 -0.01081 0.00920 2.93653 R18 2.08627 -0.00281 -0.00695 -0.00235 -0.00930 2.07697 R19 2.07947 -0.00217 -0.00973 0.00020 -0.00953 2.06994 R20 2.99772 -0.00440 -0.00017 -0.01306 -0.01351 2.98421 R21 2.07396 -0.00300 -0.01198 -0.00031 -0.01229 2.06167 R22 2.07024 -0.00105 -0.01350 0.00397 -0.00954 2.06071 R23 2.92739 -0.00046 0.02012 -0.00999 0.00996 2.93734 R24 2.07394 -0.00296 -0.01199 -0.00026 -0.01225 2.06169 R25 2.07040 -0.00106 -0.01344 0.00391 -0.00953 2.06087 R26 2.08587 -0.00281 -0.00712 -0.00227 -0.00938 2.07648 R27 2.07942 -0.00237 -0.00975 -0.00021 -0.00996 2.06946 R28 3.44063 0.00492 0.04691 -0.00960 0.03731 3.47794 R29 2.03071 0.00505 -0.00880 0.01273 0.00393 2.03464 A1 2.04959 0.00463 0.01176 0.02590 0.03133 2.08092 A2 2.15668 -0.00065 0.01040 -0.01379 -0.00030 2.15638 A3 2.07656 -0.00401 -0.02237 -0.01201 -0.03126 2.04530 A4 2.04809 0.00401 0.01130 0.02611 0.03157 2.07966 A5 2.15948 0.00021 0.01148 -0.01248 0.00187 2.16136 A6 2.07538 -0.00422 -0.02291 -0.01352 -0.03354 2.04184 A7 1.97936 0.00182 0.00697 0.02268 0.02738 2.00674 A8 1.92532 0.00338 0.01131 0.01842 0.02873 1.95405 A9 1.85745 -0.00432 -0.00961 -0.02851 -0.03750 1.81994 A10 1.92866 0.00254 0.01268 0.00265 0.01445 1.94311 A11 1.85138 -0.00118 -0.01206 -0.00194 -0.01373 1.83765 A12 1.91841 -0.00292 -0.01135 -0.01680 -0.02783 1.89058 A13 2.08940 0.00072 0.01067 -0.00897 0.00018 2.08958 A14 2.07254 -0.00571 -0.00954 -0.02176 -0.03429 2.03825 A15 1.98906 0.01049 -0.02994 0.06600 0.03733 2.02639 A16 2.02927 0.00185 -0.01351 0.00816 -0.00521 2.02406 A17 1.98396 -0.00253 0.05315 -0.02101 0.03263 2.01658 A18 2.08956 0.00066 0.01077 -0.00394 0.00600 2.09556 A19 2.03421 0.00173 -0.01152 0.00587 -0.00504 2.02917 A20 2.07764 -0.00414 -0.00716 -0.01606 -0.02478 2.05286 A21 1.98040 0.00879 -0.03356 0.05325 0.02044 2.00085 A22 1.98291 -0.00283 0.05251 -0.02211 0.03068 2.01359 A23 1.97835 0.00098 0.00654 0.01964 0.02364 2.00198 A24 1.91305 0.00021 0.00639 0.00331 0.00952 1.92257 A25 1.86506 -0.00088 -0.00654 -0.01170 -0.01777 1.84729 A26 1.93200 0.00404 0.01407 0.00266 0.01690 1.94890 A27 1.85484 -0.00169 -0.01056 0.00072 -0.00941 1.84543 A28 1.91807 -0.00309 -0.01152 -0.01649 -0.02807 1.89000 A29 2.02409 -0.00574 0.02547 -0.02387 0.00157 2.02566 A30 1.88649 0.00068 -0.00458 0.00064 -0.00423 1.88226 A31 1.87339 0.00267 -0.00311 0.01243 0.00921 1.88261 A32 1.86876 0.00428 -0.01155 0.02071 0.00953 1.87829 A33 1.89116 0.00206 0.00391 0.00766 0.01092 1.90207 A34 1.91906 -0.00420 -0.01118 -0.01878 -0.02998 1.88908 A35 2.00335 0.00207 -0.00878 0.00546 -0.00310 2.00025 A36 1.88723 -0.00135 0.00242 -0.00572 -0.00334 1.88390 A37 1.87090 0.00126 0.01112 0.00851 0.01939 1.89029 A38 1.89098 0.00058 0.00412 0.00416 0.00853 1.89951 A39 1.86870 0.00133 0.01005 0.00878 0.01829 1.88698 A40 1.94363 -0.00412 -0.02021 -0.02245 -0.04250 1.90114 A41 2.00341 0.00240 -0.00870 0.00723 -0.00139 2.00202 A42 1.89182 0.00052 0.00445 0.00372 0.00849 1.90031 A43 1.86752 0.00118 0.00954 0.00819 0.01717 1.88469 A44 1.88597 -0.00146 0.00190 -0.00541 -0.00356 1.88241 A45 1.87233 0.00120 0.01168 0.00734 0.01885 1.89118 A46 1.94376 -0.00406 -0.02013 -0.02234 -0.04233 1.90142 A47 2.02442 -0.00556 0.02556 -0.02345 0.00198 2.02640 A48 1.88346 0.00058 -0.00581 0.00148 -0.00464 1.87882 A49 1.87461 0.00262 -0.00261 0.01146 0.00881 1.88342 A50 1.87057 0.00433 -0.01076 0.02180 0.01142 1.88199 A51 1.89076 0.00193 0.00373 0.00617 0.00929 1.90005 A52 1.91911 -0.00416 -0.01117 -0.01865 -0.02985 1.88926 A53 2.10952 -0.00135 0.00664 0.00589 0.01280 2.12232 A54 2.26545 -0.00619 -0.03799 -0.02810 -0.06986 2.19559 A55 2.10964 -0.00119 0.00648 0.00626 0.01269 2.12233 A56 2.26697 -0.00600 -0.03716 -0.02574 -0.06646 2.20051 A57 1.67589 0.00893 0.04322 0.02876 0.07442 1.75030 D1 -0.94167 0.01681 0.07661 0.11049 0.18790 -0.75377 D2 2.17640 0.01628 0.06677 0.11613 0.18295 2.35936 D3 2.17084 0.01571 0.06455 0.11450 0.17913 2.34997 D4 -0.99427 0.01518 0.05471 0.12014 0.17419 -0.82009 D5 0.67428 -0.01247 -0.05480 -0.07386 -0.12961 0.54467 D6 2.84242 -0.00632 -0.02736 -0.05363 -0.08130 2.76112 D7 -1.36305 -0.01039 -0.04138 -0.07824 -0.11963 -1.48268 D8 -2.43961 -0.01147 -0.04353 -0.07762 -0.12185 -2.56146 D9 -0.27148 -0.00532 -0.01609 -0.05738 -0.07354 -0.34501 D10 1.80624 -0.00940 -0.03011 -0.08199 -0.11186 1.69438 D11 0.68551 -0.01152 -0.05035 -0.06993 -0.12172 0.56379 D12 2.85947 -0.00416 -0.02043 -0.03509 -0.05548 2.80399 D13 -1.34334 -0.00836 -0.03342 -0.06196 -0.09568 -1.43902 D14 -2.43374 -0.01107 -0.04119 -0.07527 -0.11753 -2.55127 D15 -0.25977 -0.00372 -0.01127 -0.04043 -0.05129 -0.31107 D16 1.82060 -0.00791 -0.02426 -0.06730 -0.09149 1.72911 D17 -0.21545 0.00088 0.00382 0.00890 0.01364 -0.20181 D18 -2.89310 0.00783 0.03823 0.06027 0.09871 -2.79439 D19 0.97878 0.00564 -0.00147 0.03706 0.03627 1.01505 D20 -2.38760 -0.00695 -0.02537 -0.03457 -0.05986 -2.44746 D21 1.21793 0.00001 0.00903 0.01680 0.02521 1.24314 D22 -1.19338 -0.00218 -0.03067 -0.00641 -0.03723 -1.23061 D23 1.81697 -0.00413 -0.01166 -0.01477 -0.02625 1.79073 D24 -0.86068 0.00283 0.02274 0.03660 0.05882 -0.80186 D25 3.01119 0.00064 -0.01696 0.01339 -0.00361 3.00758 D26 0.01705 0.00257 0.00730 0.01793 0.02622 0.04326 D27 -2.69740 0.00791 0.02944 0.05671 0.08766 -2.60974 D28 2.70582 -0.00616 -0.02552 -0.03979 -0.06569 2.64013 D29 -0.00863 -0.00082 -0.00339 -0.00101 -0.00424 -0.01288 D30 -2.88017 -0.00503 -0.02742 -0.04150 -0.06824 -2.94841 D31 1.30558 -0.00728 -0.02591 -0.05301 -0.07843 1.22715 D32 -0.76366 -0.00414 -0.00842 -0.03793 -0.04583 -0.80949 D33 0.70968 0.00190 0.00018 0.01227 0.01182 0.72150 D34 -1.38776 -0.00035 0.00169 0.00076 0.00163 -1.38612 D35 2.82619 0.00279 0.01918 0.01584 0.03423 2.86042 D36 -0.46684 0.00230 -0.02124 0.01599 -0.00408 -0.47093 D37 -2.56428 0.00005 -0.01973 0.00449 -0.01428 -2.57856 D38 1.64967 0.00319 -0.00223 0.01956 0.01832 1.66799 D39 -0.02917 0.00329 -0.02198 0.04351 0.02274 -0.00643 D40 2.25853 0.00956 0.01863 0.06793 0.08421 2.34274 D41 -2.47810 0.00293 -0.03521 0.02426 -0.01041 -2.48851 D42 -0.19039 0.00920 0.00540 0.04868 0.05106 -0.13933 D43 -0.20454 0.00199 0.00814 0.01203 0.02062 -0.18392 D44 -2.36234 -0.00212 -0.01522 -0.00892 -0.02449 -2.38683 D45 1.83878 0.00039 -0.00293 0.00899 0.00571 1.84450 D46 2.49934 -0.00202 -0.01541 -0.02230 -0.03671 2.46264 D47 0.34154 -0.00613 -0.03876 -0.04325 -0.08182 0.25973 D48 -1.74052 -0.00363 -0.02647 -0.02534 -0.05161 -1.79214 D49 -1.37922 -0.00057 0.02145 -0.01063 0.01146 -1.36775 D50 2.74617 -0.00468 -0.00191 -0.03158 -0.03365 2.71252 D51 0.66410 -0.00218 0.01038 -0.01366 -0.00344 0.66066 D52 -0.69687 -0.00067 0.00500 -0.01034 -0.00478 -0.70165 D53 1.40084 0.00171 0.00361 0.00352 0.00780 1.40864 D54 -2.81401 -0.00147 -0.01423 -0.01150 -0.02506 -2.83907 D55 2.86882 0.00342 0.02276 0.02511 0.04739 2.91621 D56 -1.31666 0.00580 0.02137 0.03898 0.05997 -1.25668 D57 0.75168 0.00262 0.00352 0.02396 0.02711 0.77880 D58 0.46519 -0.00262 0.02063 -0.01639 0.00314 0.46833 D59 2.56289 -0.00024 0.01924 -0.00253 0.01573 2.57862 D60 -1.65195 -0.00342 0.00139 -0.01755 -0.01713 -1.66908 D61 0.03014 -0.00284 0.02246 -0.03298 -0.01130 0.01884 D62 -2.26006 -0.00966 -0.01917 -0.06165 -0.07809 -2.33815 D63 2.47562 -0.00239 0.03424 -0.02160 0.01188 2.48750 D64 0.18541 -0.00922 -0.00738 -0.05028 -0.05491 0.13051 D65 -0.69323 -0.00145 -0.00010 -0.01076 -0.01015 -0.70338 D66 -2.80616 -0.00257 -0.00139 -0.01549 -0.01660 -2.82276 D67 1.37969 0.00236 0.01501 0.00952 0.02493 1.40462 D68 1.41376 -0.00108 0.00203 -0.00986 -0.00738 1.40637 D69 -0.69917 -0.00221 0.00074 -0.01459 -0.01383 -0.71300 D70 -2.79651 0.00272 0.01714 0.01043 0.02769 -2.76881 D71 -2.80022 -0.00262 -0.01550 -0.01666 -0.03180 -2.83202 D72 1.37003 -0.00374 -0.01679 -0.02140 -0.03825 1.33179 D73 -0.72730 0.00119 -0.00039 0.00362 0.00328 -0.72402 D74 -0.00162 -0.00008 -0.00061 0.00034 -0.00032 -0.00194 D75 -2.11153 -0.00017 -0.00058 -0.00025 -0.00109 -2.11261 D76 2.07355 0.00370 0.01549 0.01964 0.03496 2.10851 D77 2.10926 0.00000 -0.00026 -0.00033 -0.00039 2.10886 D78 -0.00066 -0.00010 -0.00024 -0.00092 -0.00115 -0.00181 D79 -2.09876 0.00377 0.01584 0.01897 0.03489 -2.06387 D80 -2.07577 -0.00384 -0.01633 -0.01977 -0.03599 -2.11176 D81 2.09750 -0.00394 -0.01630 -0.02036 -0.03675 2.06075 D82 -0.00060 -0.00006 -0.00022 -0.00047 -0.00071 -0.00131 D83 0.69055 0.00130 -0.00105 0.01041 0.00860 0.69915 D84 -1.41411 0.00090 -0.00225 0.00736 0.00466 -1.40945 D85 2.79904 0.00242 0.01494 0.01418 0.02875 2.82779 D86 2.80367 0.00247 0.00033 0.01597 0.01596 2.81963 D87 0.69901 0.00208 -0.00086 0.01291 0.01202 0.71103 D88 -1.37102 0.00360 0.01632 0.01974 0.03611 -1.33491 D89 -1.38192 -0.00248 -0.01596 -0.00942 -0.02581 -1.40773 D90 2.79661 -0.00287 -0.01715 -0.01247 -0.02975 2.76686 D91 0.72657 -0.00135 0.00004 -0.00564 -0.00566 0.72091 Item Value Threshold Converged? Maximum Force 0.016813 0.000450 NO RMS Force 0.004967 0.000300 NO Maximum Displacement 0.494253 0.001800 NO RMS Displacement 0.059159 0.001200 NO Predicted change in Energy=-2.917075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.352925 0.628849 -0.170713 2 6 0 -6.416919 -0.750161 -0.186531 3 6 0 -5.155029 -1.554308 -0.537372 4 6 0 -3.840609 -0.912439 -0.103354 5 6 0 -3.828366 0.526878 0.374627 6 6 0 -5.142070 1.315326 0.474972 7 6 0 -2.559887 -1.399359 -0.815627 8 6 0 -1.213854 -0.941120 -0.188763 9 6 0 -1.200476 0.553941 0.319584 10 6 0 -2.533939 1.324104 0.107904 11 6 0 -3.695613 -0.625251 1.378795 12 17 0 -5.037749 -1.022381 2.573870 13 1 0 -7.107938 1.273823 -0.627142 14 1 0 -7.314718 -1.320306 0.062750 15 1 0 -5.223219 -2.594657 -0.195462 16 1 0 -5.129487 -1.552710 -1.633570 17 1 0 -5.033210 2.335151 0.085018 18 1 0 -5.369519 1.378769 1.544728 19 1 0 -2.588265 -1.029024 -1.850051 20 1 0 -2.585929 -2.494079 -0.842628 21 1 0 -0.433552 -1.064261 -0.941242 22 1 0 -0.992710 -1.589687 0.659529 23 1 0 -0.413190 1.097945 -0.204368 24 1 0 -0.974749 0.544826 1.386496 25 1 0 -2.562676 1.666535 -0.935809 26 1 0 -2.541010 2.205220 0.758175 27 1 0 -2.830648 -0.844840 1.981179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380585 0.000000 3 C 2.517056 1.536915 0.000000 4 C 2.948193 2.582755 1.525800 0.000000 5 C 2.584800 2.940464 2.631180 1.516657 0.000000 6 C 1.534383 2.515763 3.042993 2.644087 1.535427 7 C 4.349331 3.961554 2.614612 1.544239 2.595405 8 C 5.373563 5.206568 4.003796 2.628299 3.050917 9 C 5.176266 5.400751 4.562628 3.049500 2.628606 10 C 3.891742 4.412119 3.946105 2.598873 1.543454 11 C 3.321905 3.141871 2.581615 1.516663 1.534072 12 Cl 3.462512 3.097746 3.158565 2.934751 2.949488 13 H 1.092869 2.183611 3.438057 3.966048 3.509567 14 H 2.186037 1.092360 2.253699 3.501911 3.957778 15 H 3.415822 2.197080 1.097214 2.179438 3.466207 16 H 2.897577 2.096542 1.096497 2.100646 3.170245 17 H 2.172213 3.392276 3.940824 3.464768 2.192116 18 H 2.114759 2.937116 3.603344 3.209887 2.114239 19 H 4.443128 4.183737 2.930414 2.152420 2.984606 20 H 4.939070 4.260070 2.752567 2.149961 3.485906 21 H 6.204782 6.038951 4.763990 3.511858 3.973411 22 H 5.860299 5.553617 4.331134 3.025092 3.549924 23 H 5.958325 6.281765 5.443378 3.974802 3.510667 24 H 5.599709 5.811077 5.057902 3.543505 3.027760 25 H 4.003518 4.610534 4.153658 2.996198 2.148961 26 H 4.228294 4.964817 4.758737 3.485826 2.149704 27 H 4.382789 4.191571 3.499884 2.317298 2.336249 6 7 8 9 10 6 C 0.000000 7 C 3.962679 0.000000 8 C 4.578534 1.553945 0.000000 9 C 4.017464 2.636680 1.579178 0.000000 10 C 2.633849 2.875905 2.638537 1.554376 0.000000 11 C 2.583596 2.589326 2.952311 2.956033 2.600891 12 Cl 3.143426 4.215520 4.718148 4.721362 4.225641 13 H 2.254111 5.278844 6.311765 6.025996 4.632957 14 H 3.440477 4.835929 6.117808 6.400212 5.463587 15 H 3.967875 2.984406 4.336961 5.134336 4.762451 16 H 3.559739 2.700998 4.218256 4.867229 4.248018 17 H 1.097250 4.568922 5.039483 4.232916 2.696126 18 H 1.095507 4.602532 5.065217 4.422922 3.179302 19 H 4.174162 1.099085 2.157918 3.023086 3.061658 20 H 4.772996 1.095363 2.172972 3.544099 3.935064 21 H 5.462439 2.156239 1.090990 2.190076 3.349123 22 H 5.068564 2.160637 1.090479 2.180337 3.342133 23 H 4.782370 3.349398 2.190683 1.091002 2.155514 24 H 4.334871 3.337943 2.178681 1.090568 2.161746 25 H 2.960899 3.068249 3.029399 2.160894 1.098827 26 H 2.763626 3.933216 3.543655 2.171662 1.095111 27 H 3.503947 2.864075 2.707755 2.715685 2.881234 11 12 13 14 15 11 C 0.000000 12 Cl 1.840447 0.000000 13 H 4.390242 4.450249 0.000000 14 H 3.913182 3.402804 2.692250 0.000000 15 H 2.947953 3.189930 4.324771 2.462724 0.000000 16 H 3.462733 4.241724 3.593947 2.776103 1.778368 17 H 3.496713 4.179405 2.436819 4.309076 4.941434 18 H 2.616407 2.633387 2.783906 3.642124 4.340251 19 H 3.437252 5.056788 5.217860 5.107153 3.483082 20 H 3.107835 4.455309 5.889999 4.955694 2.717396 21 H 4.026953 5.792789 7.079034 6.958736 5.083228 22 H 2.958575 4.510973 6.873952 6.355823 4.431499 23 H 4.031143 5.796631 6.710389 7.317812 6.063973 24 H 2.961797 4.513753 6.496320 6.739898 5.514385 25 H 3.448655 5.066962 4.572626 5.700898 5.077830 26 H 3.119269 4.466303 4.862451 5.975051 5.580545 27 H 1.076685 2.292182 5.439419 4.900339 3.677502 16 17 18 19 20 16 H 0.000000 17 H 4.251856 0.000000 18 H 4.330446 1.777223 0.000000 19 H 2.603636 4.586929 5.005733 0.000000 20 H 2.825146 5.492829 5.333553 1.778002 0.000000 21 H 4.771761 5.810858 6.042534 2.338795 2.585890 22 H 4.729967 5.662160 5.362067 3.026240 2.369123 23 H 5.595717 4.791556 5.263401 3.458788 4.246269 24 H 5.548180 4.622793 4.475991 3.944069 4.098761 25 H 4.175994 2.755481 3.756892 2.846494 4.161722 26 H 5.151960 2.584779 3.049942 4.155166 4.964674 27 H 4.341906 4.308021 3.403056 3.843305 3.279293 21 22 23 24 25 21 H 0.000000 22 H 1.775162 0.000000 23 H 2.284411 2.881931 0.000000 24 H 2.881046 2.254984 1.775426 0.000000 25 H 3.462722 3.951313 2.340638 3.028670 0.000000 26 H 4.244868 4.099790 2.584601 2.367460 1.777703 27 H 3.786127 2.383184 3.794091 2.393570 3.858449 26 27 26 H 0.000000 27 H 3.298862 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117443 -1.578694 -0.196728 2 6 0 -2.272810 -0.793900 0.928427 3 6 0 -1.024179 -0.319268 1.688528 4 6 0 0.204672 -0.072364 0.818453 5 6 0 0.212530 -0.543944 -0.623004 6 6 0 -1.032677 -1.215732 -1.219407 7 6 0 1.573120 -0.061708 1.533932 8 6 0 2.777576 0.450284 0.696142 9 6 0 2.783782 -0.030184 -0.808157 10 6 0 1.586506 -0.938545 -1.205010 11 6 0 0.040784 0.944700 -0.294645 12 17 0 -1.555230 1.816646 -0.576950 13 1 0 -2.706893 -2.478021 -0.391975 14 1 0 -3.241088 -0.460025 1.308183 15 1 0 -1.238381 0.544050 2.330929 16 1 0 -0.758769 -1.168423 2.329463 17 1 0 -0.769798 -2.095537 -1.820069 18 1 0 -1.484215 -0.469414 -1.882174 19 1 0 1.798329 -1.091369 1.845486 20 1 0 1.477044 0.555442 2.433774 21 1 0 3.693341 0.106643 1.179408 22 1 0 2.761298 1.540614 0.703782 23 1 0 3.702933 -0.586691 -0.997225 24 1 0 2.768787 0.855329 -1.444538 25 1 0 1.811450 -1.959107 -0.865490 26 1 0 1.498692 -0.951841 -2.296513 27 1 0 0.735005 1.731474 -0.536089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270076 0.6864705 0.6521993 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 835.7455100031 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.303636514 A.U. after 15 cycles Convg = 0.9334D-08 -V/T = 2.0067 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010538153 -0.027950662 0.002237746 2 6 0.013878553 0.027648248 -0.002593083 3 6 -0.001768612 0.011222002 0.011411034 4 6 0.007049521 -0.008599723 0.013883076 5 6 0.006728059 -0.003271677 0.016225013 6 6 0.001590361 -0.004718366 -0.027666429 7 6 -0.003118774 0.005250256 0.001661670 8 6 -0.013166767 0.011625185 0.002311595 9 6 -0.013334383 -0.010438898 -0.005252860 10 6 -0.003361579 -0.005759174 -0.001560679 11 6 -0.013705170 -0.001232479 0.007657411 12 17 0.005402741 0.002043999 -0.007084907 13 1 -0.012217586 -0.002128110 0.023375431 14 1 -0.005626599 0.003024824 -0.024441077 15 1 0.002597537 0.000434077 0.000466437 16 1 -0.003364941 -0.006668326 -0.002777544 17 1 0.004288381 -0.000331186 0.000696681 18 1 -0.004706401 0.006630174 0.000562675 19 1 -0.002890741 -0.003037458 -0.001238966 20 1 0.001314746 -0.001288794 -0.003456981 21 1 0.002620621 -0.004143721 0.000649169 22 1 0.004129555 -0.003086614 0.000108544 23 1 0.002781984 0.002679505 0.003005920 24 1 0.004040429 0.002560462 0.001944254 25 1 -0.002523648 0.003323444 0.000820651 26 1 0.001139694 0.003081269 -0.001987089 27 1 0.011684864 0.003131739 -0.008957693 ------------------------------------------------------------------- Cartesian Forces: Max 0.027950662 RMS 0.008946267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028641279 RMS 0.004382060 Search for a local minimum. Step number 4 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.02D+00 RLast= 6.35D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.482 Quartic linear search produced a step of 0.94517. Iteration 1 RMS(Cart)= 0.05571684 RMS(Int)= 0.00281463 Iteration 2 RMS(Cart)= 0.00340685 RMS(Int)= 0.00158351 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00158350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60893 -0.02864 0.05074 0.00000 0.04718 2.65610 R2 2.89956 -0.00589 0.01195 0.00000 0.00979 2.90935 R3 2.06522 -0.00258 -0.00916 0.00000 -0.00916 2.05607 R4 2.90435 -0.00616 0.01173 0.00000 0.01008 2.91443 R5 2.06426 -0.00253 -0.00927 0.00000 -0.00927 2.05500 R6 2.88334 -0.00366 0.01429 0.00000 0.01630 2.89965 R7 2.07343 -0.00043 -0.01044 0.00000 -0.01044 2.06299 R8 2.07208 0.00269 -0.00669 0.00000 -0.00669 2.06539 R9 2.86607 -0.00125 0.00606 0.00000 0.00660 2.87267 R10 2.91819 -0.00941 0.00331 0.00000 0.00351 2.92170 R11 2.86608 -0.00458 0.01123 0.00000 0.01256 2.87864 R12 2.90154 -0.00323 0.01978 0.00000 0.02132 2.92285 R13 2.91671 -0.00954 0.00280 0.00000 0.00275 2.91946 R14 2.89898 -0.00510 0.02139 0.00000 0.02323 2.92221 R15 2.07350 -0.00013 -0.00984 0.00000 -0.00984 2.06366 R16 2.07021 0.00191 -0.00912 0.00000 -0.00912 2.06109 R17 2.93653 -0.00489 0.00869 0.00000 0.00877 2.94530 R18 2.07697 0.00022 -0.00879 0.00000 -0.00879 2.06818 R19 2.06994 0.00134 -0.00901 0.00000 -0.00901 2.06092 R20 2.98421 -0.00366 -0.01277 0.00000 -0.01295 2.97127 R21 2.06167 0.00189 -0.01162 0.00000 -0.01162 2.05006 R22 2.06071 0.00276 -0.00901 0.00000 -0.00901 2.05169 R23 2.93734 -0.00424 0.00941 0.00000 0.00919 2.94653 R24 2.06169 0.00190 -0.01158 0.00000 -0.01158 2.05012 R25 2.06087 0.00272 -0.00901 0.00000 -0.00901 2.05187 R26 2.07648 0.00032 -0.00887 0.00000 -0.00887 2.06761 R27 2.06946 0.00129 -0.00941 0.00000 -0.00941 2.06005 R28 3.47794 -0.00898 0.03527 0.00000 0.03527 3.51321 R29 2.03464 0.00374 0.00371 0.00000 0.00371 2.03835 A1 2.08092 0.00624 0.02961 0.00000 0.02096 2.10188 A2 2.15638 -0.00481 -0.00028 0.00000 0.00399 2.16037 A3 2.04530 -0.00139 -0.02954 0.00000 -0.02523 2.02007 A4 2.07966 0.00568 0.02984 0.00000 0.02185 2.10151 A5 2.16136 -0.00446 0.00177 0.00000 0.00573 2.16709 A6 2.04184 -0.00117 -0.03170 0.00000 -0.02771 2.01414 A7 2.00674 -0.00053 0.02588 0.00000 0.02255 2.02929 A8 1.95405 0.00218 0.02716 0.00000 0.02561 1.97967 A9 1.81994 -0.00159 -0.03545 0.00000 -0.03429 1.78565 A10 1.94311 0.00152 0.01366 0.00000 0.01226 1.95538 A11 1.83765 -0.00013 -0.01298 0.00000 -0.01252 1.82513 A12 1.89058 -0.00203 -0.02631 0.00000 -0.02590 1.86468 A13 2.08958 -0.00199 0.00017 0.00000 -0.00218 2.08740 A14 2.03825 -0.00368 -0.03241 0.00000 -0.03641 2.00184 A15 2.02639 0.00870 0.03528 0.00000 0.03688 2.06327 A16 2.02406 0.00318 -0.00492 0.00000 -0.00550 2.01856 A17 2.01658 -0.00304 0.03084 0.00000 0.03047 2.04706 A18 2.09556 -0.00202 0.00567 0.00000 0.00446 2.10002 A19 2.02917 0.00200 -0.00476 0.00000 -0.00425 2.02492 A20 2.05286 -0.00106 -0.02342 0.00000 -0.02564 2.02722 A21 2.00085 0.00574 0.01932 0.00000 0.02024 2.02109 A22 2.01359 -0.00343 0.02900 0.00000 0.02881 2.04240 A23 2.00198 -0.00093 0.02234 0.00000 0.01857 2.02056 A24 1.92257 0.00210 0.00900 0.00000 0.00875 1.93132 A25 1.84729 -0.00109 -0.01680 0.00000 -0.01582 1.83147 A26 1.94890 0.00111 0.01597 0.00000 0.01635 1.96525 A27 1.84543 0.00045 -0.00890 0.00000 -0.00826 1.83717 A28 1.89000 -0.00200 -0.02653 0.00000 -0.02671 1.86329 A29 2.02566 -0.00612 0.00149 0.00000 0.00166 2.02732 A30 1.88226 0.00061 -0.00399 0.00000 -0.00427 1.87799 A31 1.88261 0.00298 0.00871 0.00000 0.00861 1.89122 A32 1.87829 0.00364 0.00901 0.00000 0.00924 1.88754 A33 1.90207 0.00157 0.01032 0.00000 0.00981 1.91188 A34 1.88908 -0.00269 -0.02834 0.00000 -0.02825 1.86083 A35 2.00025 0.00174 -0.00293 0.00000 -0.00263 1.99762 A36 1.88390 -0.00101 -0.00315 0.00000 -0.00318 1.88072 A37 1.89029 0.00017 0.01833 0.00000 0.01783 1.90812 A38 1.89951 0.00031 0.00807 0.00000 0.00814 1.90764 A39 1.88698 0.00067 0.01728 0.00000 0.01666 1.90364 A40 1.90114 -0.00210 -0.04017 0.00000 -0.03990 1.86123 A41 2.00202 0.00255 -0.00131 0.00000 -0.00137 2.00065 A42 1.90031 0.00003 0.00802 0.00000 0.00825 1.90857 A43 1.88469 0.00054 0.01623 0.00000 0.01563 1.90032 A44 1.88241 -0.00105 -0.00336 0.00000 -0.00342 1.87899 A45 1.89118 -0.00032 0.01782 0.00000 0.01752 1.90870 A46 1.90142 -0.00198 -0.04001 0.00000 -0.03980 1.86163 A47 2.02640 -0.00608 0.00187 0.00000 0.00192 2.02832 A48 1.87882 0.00075 -0.00438 0.00000 -0.00470 1.87412 A49 1.88342 0.00290 0.00833 0.00000 0.00835 1.89177 A50 1.88199 0.00386 0.01080 0.00000 0.01095 1.89294 A51 1.90005 0.00128 0.00878 0.00000 0.00844 1.90849 A52 1.88926 -0.00271 -0.02822 0.00000 -0.02815 1.86110 A53 2.12232 -0.00358 0.01210 0.00000 0.01202 2.13434 A54 2.19559 -0.00246 -0.06603 0.00000 -0.07029 2.12531 A55 2.12233 -0.00381 0.01200 0.00000 0.01189 2.13422 A56 2.20051 -0.00202 -0.06281 0.00000 -0.06720 2.13331 A57 1.75030 0.00670 0.07034 0.00000 0.07313 1.82344 D1 -0.75377 0.00943 0.17760 0.00000 0.17819 -0.57558 D2 2.35936 0.01139 0.17292 0.00000 0.17284 2.53220 D3 2.34997 0.01100 0.16931 0.00000 0.16923 2.51920 D4 -0.82009 0.01296 0.16464 0.00000 0.16388 -0.65621 D5 0.54467 -0.00730 -0.12251 0.00000 -0.12376 0.42091 D6 2.76112 -0.00474 -0.07684 0.00000 -0.07743 2.68369 D7 -1.48268 -0.00664 -0.11307 0.00000 -0.11314 -1.59582 D8 -2.56146 -0.00868 -0.11517 0.00000 -0.11603 -2.67749 D9 -0.34501 -0.00612 -0.06950 0.00000 -0.06970 -0.41471 D10 1.69438 -0.00802 -0.10573 0.00000 -0.10541 1.58897 D11 0.56379 -0.00663 -0.11505 0.00000 -0.11694 0.44685 D12 2.80399 -0.00295 -0.05244 0.00000 -0.05237 2.75162 D13 -1.43902 -0.00521 -0.09043 0.00000 -0.09087 -1.52989 D14 -2.55127 -0.00840 -0.11109 0.00000 -0.11249 -2.66376 D15 -0.31107 -0.00472 -0.04848 0.00000 -0.04793 -0.35900 D16 1.72911 -0.00698 -0.08647 0.00000 -0.08643 1.64268 D17 -0.20181 0.00110 0.01289 0.00000 0.01391 -0.18790 D18 -2.79439 0.00486 0.09330 0.00000 0.09273 -2.70166 D19 1.01505 0.00316 0.03428 0.00000 0.03527 1.05032 D20 -2.44746 -0.00290 -0.05658 0.00000 -0.05635 -2.50382 D21 1.24314 0.00087 0.02382 0.00000 0.02247 1.26561 D22 -1.23061 -0.00083 -0.03519 0.00000 -0.03499 -1.26561 D23 1.79073 -0.00118 -0.02481 0.00000 -0.02454 1.76619 D24 -0.80186 0.00258 0.05560 0.00000 0.05428 -0.74757 D25 3.00758 0.00088 -0.00342 0.00000 -0.00318 3.00440 D26 0.04326 0.00328 0.02478 0.00000 0.02560 0.06886 D27 -2.60974 0.00584 0.08286 0.00000 0.08478 -2.52496 D28 2.64013 -0.00251 -0.06209 0.00000 -0.06324 2.57689 D29 -0.01288 0.00005 -0.00401 0.00000 -0.00406 -0.01694 D30 -2.94841 -0.00415 -0.06450 0.00000 -0.06328 -3.01168 D31 1.22715 -0.00527 -0.07413 0.00000 -0.07312 1.15403 D32 -0.80949 -0.00399 -0.04332 0.00000 -0.04226 -0.85175 D33 0.72150 0.00100 0.01117 0.00000 0.01077 0.73227 D34 -1.38612 -0.00011 0.00154 0.00000 0.00092 -1.38520 D35 2.86042 0.00116 0.03235 0.00000 0.03179 2.89221 D36 -0.47093 0.00201 -0.00386 0.00000 -0.00361 -0.47454 D37 -2.57856 0.00089 -0.01349 0.00000 -0.01346 -2.59201 D38 1.66799 0.00217 0.01731 0.00000 0.01740 1.68539 D39 -0.00643 0.00352 0.02149 0.00000 0.02363 0.01719 D40 2.34274 0.00726 0.07959 0.00000 0.07706 2.41980 D41 -2.48851 0.00217 -0.00984 0.00000 -0.00983 -2.49834 D42 -0.13933 0.00591 0.04826 0.00000 0.04360 -0.09573 D43 -0.18392 0.00188 0.01949 0.00000 0.01987 -0.16404 D44 -2.38683 -0.00120 -0.02314 0.00000 -0.02349 -2.41031 D45 1.84450 0.00034 0.00540 0.00000 0.00496 1.84946 D46 2.46264 0.00011 -0.03469 0.00000 -0.03354 2.42910 D47 0.25973 -0.00297 -0.07733 0.00000 -0.07690 0.18283 D48 -1.79214 -0.00143 -0.04878 0.00000 -0.04845 -1.84059 D49 -1.36775 0.00055 0.01084 0.00000 0.01095 -1.35680 D50 2.71252 -0.00254 -0.03180 0.00000 -0.03241 2.68012 D51 0.66066 -0.00099 -0.00325 0.00000 -0.00396 0.65670 D52 -0.70165 -0.00084 -0.00452 0.00000 -0.00409 -0.70575 D53 1.40864 0.00070 0.00737 0.00000 0.00781 1.41645 D54 -2.83907 -0.00058 -0.02368 0.00000 -0.02327 -2.86234 D55 2.91621 0.00196 0.04479 0.00000 0.04416 2.96037 D56 -1.25668 0.00351 0.05669 0.00000 0.05607 -1.20062 D57 0.77880 0.00222 0.02563 0.00000 0.02498 0.80378 D58 0.46833 -0.00202 0.00297 0.00000 0.00277 0.47110 D59 2.57862 -0.00047 0.01487 0.00000 0.01468 2.59330 D60 -1.66908 -0.00176 -0.01619 0.00000 -0.01641 -1.68549 D61 0.01884 -0.00281 -0.01068 0.00000 -0.01222 0.00662 D62 -2.33815 -0.00686 -0.07381 0.00000 -0.07077 -2.40892 D63 2.48750 -0.00154 0.01123 0.00000 0.01066 2.49816 D64 0.13051 -0.00558 -0.05190 0.00000 -0.04788 0.08263 D65 -0.70338 -0.00062 -0.00959 0.00000 -0.00932 -0.71270 D66 -2.82276 -0.00143 -0.01569 0.00000 -0.01568 -2.83844 D67 1.40462 0.00151 0.02356 0.00000 0.02376 1.42838 D68 1.40637 -0.00112 -0.00698 0.00000 -0.00669 1.39968 D69 -0.71300 -0.00192 -0.01308 0.00000 -0.01305 -0.72605 D70 -2.76881 0.00102 0.02617 0.00000 0.02639 -2.74242 D71 -2.83202 -0.00146 -0.03005 0.00000 -0.02987 -2.86189 D72 1.33179 -0.00227 -0.03615 0.00000 -0.03623 1.29556 D73 -0.72402 0.00067 0.00310 0.00000 0.00321 -0.72081 D74 -0.00194 0.00017 -0.00030 0.00000 -0.00043 -0.00237 D75 -2.11261 -0.00021 -0.00103 0.00000 -0.00121 -2.11383 D76 2.10851 0.00183 0.03304 0.00000 0.03298 2.14149 D77 2.10886 0.00027 -0.00037 0.00000 -0.00030 2.10856 D78 -0.00181 -0.00012 -0.00109 0.00000 -0.00108 -0.00289 D79 -2.06387 0.00193 0.03298 0.00000 0.03311 -2.03076 D80 -2.11176 -0.00168 -0.03402 0.00000 -0.03412 -2.14588 D81 2.06075 -0.00207 -0.03474 0.00000 -0.03490 2.02585 D82 -0.00131 -0.00002 -0.00067 0.00000 -0.00070 -0.00202 D83 0.69915 0.00069 0.00812 0.00000 0.00774 0.70689 D84 -1.40945 0.00082 0.00440 0.00000 0.00414 -1.40530 D85 2.82779 0.00122 0.02717 0.00000 0.02700 2.85479 D86 2.81963 0.00164 0.01508 0.00000 0.01490 2.83453 D87 0.71103 0.00177 0.01136 0.00000 0.01131 0.72234 D88 -1.33491 0.00217 0.03413 0.00000 0.03416 -1.30075 D89 -1.40773 -0.00145 -0.02440 0.00000 -0.02472 -1.43245 D90 2.76686 -0.00132 -0.02812 0.00000 -0.02831 2.73855 D91 0.72091 -0.00092 -0.00535 0.00000 -0.00546 0.71545 Item Value Threshold Converged? Maximum Force 0.028641 0.000450 NO RMS Force 0.004382 0.000300 NO Maximum Displacement 0.478888 0.001800 NO RMS Displacement 0.055538 0.001200 NO Predicted change in Energy=-1.356237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.369530 0.651225 -0.157563 2 6 0 -6.430850 -0.747364 -0.283105 3 6 0 -5.146773 -1.566373 -0.525796 4 6 0 -3.836984 -0.938121 -0.031608 5 6 0 -3.825284 0.511525 0.425830 6 6 0 -5.140475 1.323653 0.480806 7 6 0 -2.569863 -1.414618 -0.778446 8 6 0 -1.206634 -0.939511 -0.191018 9 6 0 -1.193306 0.555434 0.295983 10 6 0 -2.543266 1.312471 0.106980 11 6 0 -3.699185 -0.635707 1.455007 12 17 0 -5.045023 -1.025966 2.676772 13 1 0 -7.138016 1.326180 -0.528592 14 1 0 -7.344822 -1.329319 -0.190667 15 1 0 -5.236792 -2.612918 -0.228441 16 1 0 -5.064238 -1.552852 -1.615550 17 1 0 -5.020638 2.342369 0.106090 18 1 0 -5.383531 1.405076 1.540937 19 1 0 -2.639675 -1.056717 -1.810346 20 1 0 -2.587481 -2.504103 -0.824333 21 1 0 -0.451174 -1.073518 -0.957964 22 1 0 -0.927526 -1.584647 0.636424 23 1 0 -0.429996 1.103399 -0.246278 24 1 0 -0.909857 0.581098 1.343820 25 1 0 -2.613504 1.640711 -0.934391 26 1 0 -2.540209 2.214597 0.718979 27 1 0 -2.783625 -0.829223 1.991462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405550 0.000000 3 C 2.558998 1.542248 0.000000 4 C 2.992603 2.613002 1.534428 0.000000 5 C 2.614011 2.979323 2.639997 1.520151 0.000000 6 C 1.539562 2.556900 3.060317 2.660316 1.546707 7 C 4.369287 3.949406 2.593709 1.546095 2.595455 8 C 5.402504 5.228559 4.003713 2.635176 3.056686 9 C 5.196939 5.428121 4.561500 3.054023 2.635545 10 C 3.891983 4.416831 3.932734 2.599630 1.544911 11 C 3.374510 3.239675 2.623972 1.523309 1.546366 12 Cl 3.549753 3.280093 3.249436 2.966883 2.986366 13 H 1.088024 2.204525 3.511683 4.033715 3.542425 14 H 2.207905 1.087457 2.236052 3.533166 4.019443 15 H 3.455828 2.215638 1.091687 2.191609 3.490354 16 H 2.947451 2.071678 1.092959 2.095929 3.156563 17 H 2.179218 3.418570 3.961496 3.490216 2.209773 18 H 2.103661 3.009486 3.627251 3.217962 2.114245 19 H 4.422733 4.098923 2.862753 2.147445 2.977504 20 H 4.970369 4.260345 2.741976 2.154523 3.491286 21 H 6.216295 6.026470 4.741131 3.512859 3.976413 22 H 5.936746 5.642088 4.376429 3.054376 3.582637 23 H 5.957382 6.279883 5.427135 3.977619 3.511413 24 H 5.662782 5.907035 5.104758 3.573220 3.057329 25 H 3.961095 4.549638 4.107285 2.993709 2.143285 26 H 4.228021 4.991440 4.758085 3.490649 2.153557 27 H 4.434946 4.299140 3.530502 2.283470 2.309515 6 7 8 9 10 6 C 0.000000 7 C 3.961299 0.000000 8 C 4.587850 1.558586 0.000000 9 C 4.025477 2.632567 1.572326 0.000000 10 C 2.623998 2.867351 2.635680 1.559236 0.000000 11 C 2.620206 2.621142 3.002417 3.006923 2.636043 12 Cl 3.217466 4.268020 4.792173 4.796322 4.281460 13 H 2.238092 5.333143 6.358348 6.050913 4.638520 14 H 3.514013 4.811756 6.150553 6.452153 5.488405 15 H 4.001112 2.975053 4.363927 5.163647 4.772449 16 H 3.560169 2.634722 4.157714 4.804471 4.187181 17 H 1.092041 4.572051 5.040400 4.228199 2.682921 18 H 1.090681 4.609440 5.093449 4.453065 3.183067 19 H 4.143614 1.094433 2.165540 3.021198 3.049342 20 H 4.782560 1.090594 2.180774 3.543953 3.928809 21 H 5.459490 2.153467 1.084843 2.185550 3.347222 22 H 5.121657 2.174405 1.085709 2.183229 3.359199 23 H 4.771349 3.347035 2.186254 1.084876 2.152768 24 H 4.381132 3.352986 2.180839 1.085801 2.175478 25 H 2.913570 3.059617 3.031408 2.169933 1.094134 26 H 2.758965 3.926112 3.543291 2.178507 1.090129 27 H 3.531529 2.839149 2.694862 2.705741 2.862847 11 12 13 14 15 11 C 0.000000 12 Cl 1.859110 0.000000 13 H 4.428230 4.493057 0.000000 14 H 4.059558 3.688266 2.684891 0.000000 15 H 3.017880 3.315940 4.384203 2.468368 0.000000 16 H 3.483224 4.324582 3.710910 2.698393 1.754305 17 H 3.526294 4.237296 2.432848 4.355593 4.971267 18 H 2.647489 2.704565 2.714294 3.784446 4.392779 19 H 3.458662 5.091254 5.249396 4.983581 3.416021 20 H 3.149950 4.525720 5.955325 4.941046 2.717678 21 H 4.069851 5.858072 7.117356 6.940934 5.079773 22 H 3.041819 4.629139 6.957037 6.475412 4.513879 23 H 4.075102 5.863181 6.717653 7.330486 6.075905 24 H 3.045214 4.632387 6.546070 6.885719 5.603223 25 H 3.474191 5.105286 4.553549 5.635563 5.047114 26 H 3.163731 4.539635 4.846188 6.039131 5.610175 27 H 1.078648 2.371134 5.473312 5.080974 3.758665 16 17 18 19 20 16 H 0.000000 17 H 4.258954 0.000000 18 H 4.337591 1.751855 0.000000 19 H 2.482458 4.571158 4.981994 0.000000 20 H 2.768614 5.502202 5.356685 1.752105 0.000000 21 H 4.684287 5.803490 6.059380 2.348697 2.574537 22 H 4.710073 5.697041 5.441743 3.032631 2.394716 23 H 5.514233 4.767934 5.274719 3.463393 4.242990 24 H 5.529059 4.640320 4.553192 3.952654 4.127200 25 H 4.082758 2.714630 3.722341 2.836212 4.146357 26 H 5.100433 2.558219 3.068456 4.136287 4.964894 27 H 4.328437 4.314840 3.457539 3.811327 3.282133 21 22 23 24 25 21 H 0.000000 22 H 1.740758 0.000000 23 H 2.290396 2.872681 0.000000 24 H 2.871646 2.278415 1.741114 0.000000 25 H 3.470341 3.963953 2.351576 3.035694 0.000000 26 H 4.241214 4.128174 2.572835 2.390982 1.751670 27 H 3.768172 2.419069 3.779163 2.432992 3.832770 26 27 26 H 0.000000 27 H 3.308066 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119815 -1.556263 -0.480302 2 6 0 -2.244554 -1.073171 0.833712 3 6 0 -0.996880 -0.628210 1.623552 4 6 0 0.204757 -0.163919 0.789902 5 6 0 0.209014 -0.392026 -0.713031 6 6 0 -1.026523 -1.004608 -1.413384 7 6 0 1.573939 -0.310127 1.493019 8 6 0 2.795941 0.314237 0.754053 9 6 0 2.798074 0.092582 -0.802570 10 6 0 1.580725 -0.716516 -1.345379 11 6 0 0.019771 1.030577 -0.137152 12 17 0 -1.592349 1.947525 -0.265850 13 1 0 -2.736348 -2.351894 -0.893406 14 1 0 -3.192437 -0.954432 1.353307 15 1 0 -1.222349 0.063380 2.437584 16 1 0 -0.667216 -1.562853 2.084338 17 1 0 -0.756310 -1.744446 -2.169810 18 1 0 -1.498978 -0.174530 -1.940016 19 1 0 1.765528 -1.379513 1.625272 20 1 0 1.494212 0.118422 2.492711 21 1 0 3.695698 -0.117905 1.178993 22 1 0 2.835018 1.379372 0.960749 23 1 0 3.699947 -0.438068 -1.088911 24 1 0 2.836089 1.059502 -1.295100 25 1 0 1.772071 -1.781376 -1.182318 26 1 0 1.504603 -0.574672 -2.423557 27 1 0 0.773720 1.795749 -0.234900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1809865 0.6804869 0.6373368 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 828.7818452944 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.317862906 A.U. after 14 cycles Convg = 0.9196D-08 -V/T = 2.0069 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016396942 -0.053737598 -0.003343648 2 6 0.020342923 0.050268963 0.009372875 3 6 -0.003598408 0.020042134 0.005661337 4 6 -0.000663427 -0.005753222 0.009478179 5 6 0.000120900 -0.002953453 0.012411711 6 6 -0.002039335 -0.014876017 -0.018107135 7 6 -0.000796107 0.005833045 0.007950121 8 6 -0.015370076 0.009354170 -0.000064226 9 6 -0.015294978 -0.007434568 -0.005515845 10 6 -0.001804927 -0.009514728 0.002919851 11 6 -0.011426179 0.002416480 -0.001272701 12 17 0.013822133 0.004522370 -0.014628086 13 1 -0.011738921 -0.004434047 0.016774053 14 1 -0.005454130 0.005641863 -0.018699630 15 1 0.000445306 -0.001577984 0.004742982 16 1 -0.000647690 -0.006642904 -0.006233002 17 1 0.005437820 0.001294113 -0.003145471 18 1 -0.004359951 0.006018719 0.004764364 19 1 -0.002454150 0.000543259 -0.002982865 20 1 0.001662204 -0.004795212 -0.001019966 21 1 0.004888673 -0.002388638 -0.004255467 22 1 0.001535011 -0.004242773 0.004667944 23 1 0.005084627 0.004169430 -0.002053657 24 1 0.001255386 0.000990360 0.006226218 25 1 -0.001878962 0.001476767 -0.002938492 26 1 0.001558289 0.004475868 0.002022265 27 1 0.004977026 0.001303605 -0.002731708 ------------------------------------------------------------------- Cartesian Forces: Max 0.053737598 RMS 0.011256204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057902677 RMS 0.006098604 Search for a local minimum. Step number 5 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00407 0.00766 0.00787 0.01119 0.01279 Eigenvalues --- 0.01867 0.02030 0.02368 0.02468 0.02614 Eigenvalues --- 0.02875 0.03092 0.03458 0.03628 0.03762 Eigenvalues --- 0.03798 0.04338 0.04796 0.04984 0.05303 Eigenvalues --- 0.05374 0.05873 0.06042 0.07325 0.07452 Eigenvalues --- 0.08612 0.08641 0.08997 0.09013 0.09493 Eigenvalues --- 0.09562 0.09834 0.10023 0.10506 0.10950 Eigenvalues --- 0.11210 0.12062 0.12508 0.15883 0.15999 Eigenvalues --- 0.16143 0.16569 0.18249 0.19745 0.20757 Eigenvalues --- 0.21148 0.21745 0.24360 0.24623 0.28120 Eigenvalues --- 0.29656 0.29754 0.30083 0.30390 0.30813 Eigenvalues --- 0.31961 0.32223 0.32271 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32284 Eigenvalues --- 0.32284 0.32285 0.32349 0.32370 0.32759 Eigenvalues --- 0.33681 0.33712 0.34264 0.35634 0.69988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.75655096D-02. Quartic linear search produced a step of 0.60756. Iteration 1 RMS(Cart)= 0.05635549 RMS(Int)= 0.00533695 Iteration 2 RMS(Cart)= 0.00479834 RMS(Int)= 0.00112093 Iteration 3 RMS(Cart)= 0.00004273 RMS(Int)= 0.00112013 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65610 -0.05790 0.02866 -0.10187 -0.07531 2.58079 R2 2.90935 -0.01113 0.00595 -0.04400 -0.03918 2.87018 R3 2.05607 -0.00018 -0.00556 0.00536 -0.00021 2.05586 R4 2.91443 -0.01139 0.00612 -0.04365 -0.03836 2.87606 R5 2.05500 -0.00003 -0.00563 0.00583 0.00020 2.05520 R6 2.89965 -0.00937 0.00991 -0.03053 -0.01959 2.88006 R7 2.06299 0.00277 -0.00635 0.01385 0.00751 2.07050 R8 2.06539 0.00608 -0.00406 0.02107 0.01701 2.08240 R9 2.87267 -0.00591 0.00401 -0.00672 -0.00266 2.87001 R10 2.92170 -0.01091 0.00213 -0.02792 -0.02552 2.89617 R11 2.87864 -0.00873 0.00763 -0.02942 -0.02166 2.85698 R12 2.92285 -0.01058 0.01295 -0.03776 -0.02400 2.89885 R13 2.91946 -0.01081 0.00167 -0.02789 -0.02633 2.89312 R14 2.92221 -0.01144 0.01412 -0.04669 -0.03062 2.89158 R15 2.06366 0.00289 -0.00598 0.01370 0.00772 2.07138 R16 2.06109 0.00605 -0.00554 0.02290 0.01736 2.07845 R17 2.94530 -0.00856 0.00533 -0.03167 -0.02610 2.91920 R18 2.06818 0.00314 -0.00534 0.01410 0.00876 2.07694 R19 2.06092 0.00481 -0.00548 0.01873 0.01326 2.07418 R20 2.97127 -0.00307 -0.00787 -0.01065 -0.01868 2.95258 R21 2.05006 0.00671 -0.00706 0.02584 0.01878 2.06884 R22 2.05169 0.00648 -0.00548 0.02307 0.01760 2.06929 R23 2.94653 -0.00766 0.00558 -0.02974 -0.02453 2.92200 R24 2.05012 0.00671 -0.00703 0.02585 0.01882 2.06894 R25 2.05187 0.00636 -0.00547 0.02269 0.01722 2.06909 R26 2.06761 0.00336 -0.00539 0.01479 0.00940 2.07701 R27 2.06005 0.00484 -0.00572 0.01912 0.01340 2.07345 R28 3.51321 -0.02057 0.02143 -0.08171 -0.06028 3.45292 R29 2.03835 0.00263 0.00225 0.00320 0.00546 2.04381 A1 2.10188 0.00779 0.01273 0.02393 0.02978 2.13166 A2 2.16037 -0.00842 0.00242 -0.04001 -0.03432 2.12604 A3 2.02007 0.00074 -0.01533 0.01733 0.00528 2.02535 A4 2.10151 0.00712 0.01328 0.02334 0.03044 2.13195 A5 2.16709 -0.00841 0.00348 -0.04305 -0.03666 2.13042 A6 2.01414 0.00137 -0.01683 0.02059 0.00666 2.02080 A7 2.02929 -0.00202 0.01370 0.00400 0.01393 2.04321 A8 1.97967 0.00069 0.01556 -0.01577 -0.00023 1.97944 A9 1.78565 0.00113 -0.02084 0.02494 0.00563 1.79128 A10 1.95538 0.00121 0.00745 -0.01146 -0.00303 1.95235 A11 1.82513 0.00014 -0.00761 0.00936 0.00184 1.82696 A12 1.86468 -0.00121 -0.01574 -0.00539 -0.02135 1.84333 A13 2.08740 -0.00391 -0.00132 -0.01314 -0.01558 2.07182 A14 2.00184 -0.00145 -0.02212 -0.00699 -0.03114 1.97070 A15 2.06327 0.00748 0.02241 0.03254 0.05535 2.11862 A16 2.01856 0.00398 -0.00334 0.00967 0.00528 2.02384 A17 2.04706 -0.00434 0.01851 -0.01126 0.00669 2.05374 A18 2.10002 -0.00430 0.00271 -0.00601 -0.00426 2.09577 A19 2.02492 0.00217 -0.00258 0.00393 0.00214 2.02706 A20 2.02722 0.00183 -0.01558 0.00053 -0.01651 2.01071 A21 2.02109 0.00369 0.01230 0.00815 0.02135 2.04244 A22 2.04240 -0.00469 0.01751 -0.00640 0.01117 2.05357 A23 2.02056 -0.00196 0.01128 0.00386 0.01095 2.03150 A24 1.93132 0.00320 0.00532 0.01514 0.02133 1.95265 A25 1.83147 -0.00078 -0.00961 -0.00358 -0.01189 1.81958 A26 1.96525 -0.00138 0.00993 -0.03022 -0.01918 1.94607 A27 1.83717 0.00177 -0.00502 0.01783 0.01359 1.85076 A28 1.86329 -0.00086 -0.01623 -0.00119 -0.01777 1.84552 A29 2.02732 -0.00606 0.00101 -0.01265 -0.01135 2.01597 A30 1.87799 0.00042 -0.00260 -0.00480 -0.00747 1.87052 A31 1.89122 0.00313 0.00523 0.01329 0.01842 1.90963 A32 1.88754 0.00300 0.00562 0.00614 0.01184 1.89937 A33 1.91188 0.00099 0.00596 -0.00360 0.00204 1.91392 A34 1.86083 -0.00120 -0.01716 0.00268 -0.01438 1.84645 A35 1.99762 0.00144 -0.00160 0.00614 0.00486 2.00248 A36 1.88072 -0.00068 -0.00193 0.00006 -0.00191 1.87880 A37 1.90812 -0.00081 0.01083 -0.00955 0.00090 1.90902 A38 1.90764 -0.00001 0.00494 0.00046 0.00530 1.91295 A39 1.90364 0.00016 0.01012 -0.00214 0.00773 1.91137 A40 1.86123 -0.00021 -0.02424 0.00512 -0.01901 1.84223 A41 2.00065 0.00251 -0.00083 0.00903 0.00782 2.00847 A42 1.90857 -0.00046 0.00501 0.00002 0.00518 1.91375 A43 1.90032 0.00011 0.00949 -0.00163 0.00778 1.90810 A44 1.87899 -0.00064 -0.00208 0.00225 0.00011 1.87910 A45 1.90870 -0.00165 0.01065 -0.01482 -0.00415 1.90455 A46 1.86163 -0.00004 -0.02418 0.00504 -0.01913 1.84250 A47 2.02832 -0.00616 0.00117 -0.01440 -0.01309 2.01523 A48 1.87412 0.00083 -0.00285 0.00013 -0.00279 1.87133 A49 1.89177 0.00304 0.00507 0.01165 0.01670 1.90847 A50 1.89294 0.00318 0.00665 0.00815 0.01469 1.90764 A51 1.90849 0.00063 0.00513 -0.00667 -0.00151 1.90697 A52 1.86110 -0.00123 -0.01711 0.00253 -0.01452 1.84658 A53 2.13434 -0.00525 0.00730 -0.02034 -0.01351 2.12083 A54 2.12531 0.00196 -0.04270 0.01403 -0.02937 2.09593 A55 2.13422 -0.00578 0.00723 -0.02321 -0.01613 2.11809 A56 2.13331 0.00241 -0.04083 0.01407 -0.02783 2.10548 A57 1.82344 0.00339 0.04443 0.00412 0.04939 1.87283 D1 -0.57558 0.00432 0.10826 0.08462 0.19370 -0.38188 D2 2.53220 0.00745 0.10501 0.11790 0.22248 2.75468 D3 2.51920 0.00734 0.10282 0.11885 0.22182 2.74102 D4 -0.65621 0.01047 0.09957 0.15213 0.25060 -0.40561 D5 0.42091 -0.00328 -0.07519 -0.06400 -0.13958 0.28133 D6 2.68369 -0.00398 -0.04704 -0.08934 -0.13673 2.54697 D7 -1.59582 -0.00391 -0.06874 -0.08557 -0.15412 -1.74994 D8 -2.67749 -0.00581 -0.07049 -0.09407 -0.16509 -2.84258 D9 -0.41471 -0.00651 -0.04234 -0.11941 -0.16224 -0.57694 D10 1.58897 -0.00644 -0.06405 -0.11564 -0.17963 1.40934 D11 0.44685 -0.00321 -0.07105 -0.04865 -0.12092 0.32593 D12 2.75162 -0.00271 -0.03182 -0.07857 -0.11127 2.64035 D13 -1.52989 -0.00318 -0.05521 -0.07744 -0.13319 -1.66308 D14 -2.66376 -0.00588 -0.06835 -0.07793 -0.14716 -2.81092 D15 -0.35900 -0.00539 -0.02912 -0.10785 -0.13750 -0.49650 D16 1.64268 -0.00585 -0.05251 -0.10672 -0.15943 1.48326 D17 -0.18790 0.00088 0.00845 -0.00521 0.00367 -0.18423 D18 -2.70166 0.00160 0.05634 0.00776 0.06268 -2.63898 D19 1.05032 0.00059 0.02143 -0.01037 0.00998 1.06030 D20 -2.50382 0.00061 -0.03424 0.02643 -0.00696 -2.51078 D21 1.26561 0.00132 0.01365 0.03940 0.05204 1.31765 D22 -1.26561 0.00031 -0.02126 0.02127 -0.00065 -1.26626 D23 1.76619 0.00138 -0.01491 0.03295 0.01855 1.78474 D24 -0.74757 0.00209 0.03298 0.04591 0.07756 -0.67002 D25 3.00440 0.00108 -0.00193 0.02779 0.02486 3.02926 D26 0.06886 0.00341 0.01555 0.02754 0.04255 0.11141 D27 -2.52496 0.00333 0.05151 0.03020 0.08202 -2.44294 D28 2.57689 0.00079 -0.03842 0.00864 -0.03094 2.54595 D29 -0.01694 0.00070 -0.00247 0.01130 0.00854 -0.00840 D30 -3.01168 -0.00331 -0.03844 -0.03214 -0.06950 -3.08119 D31 1.15403 -0.00347 -0.04443 -0.02795 -0.07164 1.08239 D32 -0.85175 -0.00386 -0.02568 -0.03532 -0.06016 -0.91191 D33 0.73227 0.00021 0.00654 -0.01153 -0.00496 0.72731 D34 -1.38520 0.00006 0.00056 -0.00735 -0.00709 -1.39229 D35 2.89221 -0.00033 0.01931 -0.01471 0.00438 2.89659 D36 -0.47454 0.00201 -0.00219 0.00183 -0.00038 -0.47492 D37 -2.59201 0.00185 -0.00818 0.00601 -0.00251 -2.59452 D38 1.68539 0.00146 0.01057 -0.00135 0.00896 1.69436 D39 0.01719 0.00381 0.01435 0.01733 0.03325 0.05044 D40 2.41980 0.00530 0.04682 0.01545 0.06248 2.48228 D41 -2.49834 0.00163 -0.00597 -0.00329 -0.00995 -2.50828 D42 -0.09573 0.00312 0.02649 -0.00516 0.01929 -0.07644 D43 -0.16404 0.00105 0.01208 0.00914 0.02050 -0.14354 D44 -2.41031 -0.00045 -0.01427 0.01253 -0.00199 -2.41230 D45 1.84946 0.00022 0.00301 0.01863 0.02088 1.87033 D46 2.42910 0.00123 -0.02038 0.00749 -0.01308 2.41601 D47 0.18283 -0.00027 -0.04672 0.01088 -0.03557 0.14725 D48 -1.84059 0.00040 -0.02944 0.01697 -0.01271 -1.85330 D49 -1.35680 0.00069 0.00665 0.00844 0.01495 -1.34185 D50 2.68012 -0.00081 -0.01969 0.01183 -0.00754 2.67257 D51 0.65670 -0.00014 -0.00241 0.01792 0.01532 0.67202 D52 -0.70575 -0.00091 -0.00249 -0.00330 -0.00550 -0.71125 D53 1.41645 -0.00026 0.00475 -0.00226 0.00268 1.41913 D54 -2.86234 0.00025 -0.01414 0.00657 -0.00741 -2.86975 D55 2.96037 0.00099 0.02683 0.00141 0.02846 2.98883 D56 -1.20062 0.00163 0.03406 0.00245 0.03664 -1.16397 D57 0.80378 0.00214 0.01518 0.01128 0.02656 0.83034 D58 0.47110 -0.00165 0.00168 -0.00506 -0.00349 0.46761 D59 2.59330 -0.00101 0.00892 -0.00402 0.00469 2.59799 D60 -1.68549 -0.00050 -0.00997 0.00481 -0.00540 -1.69089 D61 0.00662 -0.00323 -0.00743 -0.00034 -0.00875 -0.00213 D62 -2.40892 -0.00454 -0.04300 0.00644 -0.03620 -2.44512 D63 2.49816 -0.00127 0.00648 0.00330 0.00968 2.50784 D64 0.08263 -0.00259 -0.02909 0.01008 -0.01778 0.06485 D65 -0.71270 0.00008 -0.00566 0.00406 -0.00165 -0.71435 D66 -2.83844 -0.00035 -0.00953 -0.00061 -0.01027 -2.84870 D67 1.42838 0.00069 0.01444 -0.00170 0.01269 1.44107 D68 1.39968 -0.00117 -0.00406 -0.00605 -0.01003 1.38966 D69 -0.72605 -0.00161 -0.00793 -0.01073 -0.01865 -0.74470 D70 -2.74242 -0.00057 0.01604 -0.01181 0.00431 -2.73811 D71 -2.86189 -0.00041 -0.01815 -0.00139 -0.01950 -2.88139 D72 1.29556 -0.00085 -0.02201 -0.00607 -0.02811 1.26745 D73 -0.72081 0.00019 0.00195 -0.00715 -0.00516 -0.72596 D74 -0.00237 0.00033 -0.00026 0.00387 0.00339 0.00102 D75 -2.11383 -0.00022 -0.00074 -0.00525 -0.00610 -2.11993 D76 2.14149 0.00002 0.02004 -0.01038 0.00957 2.15106 D77 2.10856 0.00042 -0.00018 0.00846 0.00822 2.11678 D78 -0.00289 -0.00013 -0.00066 -0.00066 -0.00128 -0.00417 D79 -2.03076 0.00012 0.02012 -0.00579 0.01440 -2.01636 D80 -2.14588 0.00025 -0.02073 0.01365 -0.00727 -2.15315 D81 2.02585 -0.00030 -0.02120 0.00453 -0.01676 2.00909 D82 -0.00202 -0.00005 -0.00043 -0.00060 -0.00109 -0.00310 D83 0.70689 0.00016 0.00470 -0.00375 0.00079 0.70768 D84 -1.40530 0.00083 0.00252 -0.00036 0.00215 -1.40315 D85 2.85479 0.00020 0.01640 -0.00426 0.01218 2.86696 D86 2.83453 0.00076 0.00906 0.00390 0.01278 2.84731 D87 0.72234 0.00143 0.00687 0.00729 0.01413 0.73648 D88 -1.30075 0.00079 0.02076 0.00340 0.02416 -1.27659 D89 -1.43245 -0.00050 -0.01502 0.00337 -0.01180 -1.44425 D90 2.73855 0.00017 -0.01720 0.00675 -0.01044 2.72810 D91 0.71545 -0.00046 -0.00332 0.00286 -0.00042 0.71503 Item Value Threshold Converged? Maximum Force 0.057903 0.000450 NO RMS Force 0.006099 0.000300 NO Maximum Displacement 0.508588 0.001800 NO RMS Displacement 0.058810 0.001200 NO Predicted change in Energy=-1.918052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.346988 0.630302 -0.116991 2 6 0 -6.388986 -0.711605 -0.367293 3 6 0 -5.125973 -1.545455 -0.527962 4 6 0 -3.831408 -0.955794 0.018996 5 6 0 -3.821068 0.497266 0.460689 6 6 0 -5.127343 1.300953 0.490910 7 6 0 -2.589697 -1.434753 -0.740991 8 6 0 -1.236678 -0.939309 -0.184039 9 6 0 -1.226286 0.553974 0.275546 10 6 0 -2.568587 1.301981 0.103459 11 6 0 -3.673515 -0.628477 1.486517 12 17 0 -4.995232 -0.993702 2.694144 13 1 0 -7.181649 1.285077 -0.358176 14 1 0 -7.327928 -1.252554 -0.459800 15 1 0 -5.254755 -2.592317 -0.231370 16 1 0 -4.985454 -1.561914 -1.620800 17 1 0 -4.983575 2.316058 0.103113 18 1 0 -5.385692 1.421189 1.553222 19 1 0 -2.692655 -1.091437 -1.779977 20 1 0 -2.590701 -2.531386 -0.787238 21 1 0 -0.482210 -1.089126 -0.963066 22 1 0 -0.929930 -1.580511 0.648930 23 1 0 -0.464195 1.106078 -0.283971 24 1 0 -0.917431 0.608096 1.324600 25 1 0 -2.674720 1.621761 -0.942731 26 1 0 -2.547599 2.224448 0.697182 27 1 0 -2.728001 -0.802060 1.982089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365698 0.000000 3 C 2.528575 1.521947 0.000000 4 C 2.976967 2.598087 1.524061 0.000000 5 C 2.594549 2.956540 2.617808 1.518744 0.000000 6 C 1.518831 2.525598 3.023266 2.644816 1.534008 7 C 4.332558 3.885510 2.547613 1.532588 2.587085 8 C 5.346349 5.160593 3.951243 2.602714 3.026301 9 C 5.136292 5.354289 4.501199 3.021900 2.601996 10 C 3.843964 4.344144 3.879021 2.588319 1.530975 11 C 3.362026 3.288967 2.647377 1.511848 1.530161 12 Cl 3.516691 3.375578 3.271619 2.917592 2.930865 13 H 1.087916 2.148287 3.502362 4.048194 3.547491 14 H 2.150560 1.087564 2.222396 3.541605 4.025822 15 H 3.404604 2.200462 1.095660 2.183302 3.475620 16 H 2.986809 2.064996 1.101959 2.094788 3.150971 17 H 2.179246 3.370935 3.915331 3.469809 2.187987 18 H 2.083075 3.040360 3.633147 3.227955 2.120215 19 H 4.368530 3.975276 2.773935 2.133415 2.969492 20 H 4.955320 4.232603 2.732561 2.161448 3.499123 21 H 6.169918 5.948737 4.686373 3.492756 3.961274 22 H 5.900749 5.620409 4.358105 3.034083 3.565286 23 H 5.904362 6.197908 5.368644 3.959952 3.491957 24 H 5.617719 5.877247 5.077558 3.555505 3.031457 25 H 3.892350 4.423969 4.026405 2.984398 2.132648 26 H 4.199944 4.950734 4.728759 3.496003 2.158890 27 H 4.422088 4.350930 3.550107 2.257183 2.279847 6 7 8 9 10 6 C 0.000000 7 C 3.929543 0.000000 8 C 4.540000 1.544773 0.000000 9 C 3.977763 2.616730 1.562441 0.000000 10 C 2.587924 2.864132 2.622978 1.546253 0.000000 11 C 2.612958 2.605097 2.970782 2.975495 2.619233 12 Cl 3.183887 4.216785 4.734303 4.738129 4.227341 13 H 2.222920 5.350705 6.349874 6.033445 4.636133 14 H 3.502402 4.750063 6.105530 6.405803 5.430859 15 H 3.961751 2.949950 4.345069 5.136602 4.742696 16 H 3.560261 2.555364 4.062665 4.712161 4.125071 17 H 1.096127 4.528989 4.971832 4.153540 2.619260 18 H 1.099868 4.608406 5.079798 4.436798 3.170505 19 H 4.099776 1.099071 2.165648 3.013767 3.048142 20 H 4.770224 1.097609 2.175302 3.537031 3.935547 21 H 5.422525 2.147156 1.094783 2.188055 3.347810 22 H 5.093729 2.169782 1.095020 2.187068 3.360281 23 H 4.731105 3.344017 2.188681 1.094833 2.148708 24 H 4.347234 3.352070 2.184576 1.094913 2.167713 25 H 2.858951 3.064344 3.033588 2.173091 1.099107 26 H 2.747811 3.931903 3.536159 2.171204 1.097221 27 H 3.521806 2.799034 2.633437 2.646935 2.825182 11 12 13 14 15 11 C 0.000000 12 Cl 1.827208 0.000000 13 H 4.401316 4.392028 0.000000 14 H 4.187166 3.931392 2.543874 0.000000 15 H 3.050922 3.343883 4.331649 2.478950 0.000000 16 H 3.499701 4.352207 3.810886 2.632643 1.750649 17 H 3.507185 4.203343 2.471282 4.306721 4.927227 18 H 2.671541 2.699233 2.626296 3.869553 4.394331 19 H 3.441860 5.032810 5.274505 4.822301 3.348908 20 H 3.156503 4.501807 5.985507 4.917718 2.722111 21 H 4.049330 5.809617 7.133387 6.866137 5.056891 22 H 3.022445 4.588455 6.950528 6.501632 4.528001 23 H 4.055002 5.814511 6.720247 7.259813 6.052302 24 H 3.025116 4.590193 6.521538 6.909455 5.610354 25 H 3.458671 5.045026 4.557134 5.490652 4.992101 26 H 3.167004 4.509463 4.844648 6.023263 5.602868 27 H 1.081536 2.384132 5.446830 5.227341 3.806429 16 17 18 19 20 16 H 0.000000 17 H 4.243883 0.000000 18 H 4.374187 1.750802 0.000000 19 H 2.345978 4.517230 4.967490 0.000000 20 H 2.714691 5.478712 5.377042 1.751965 0.000000 21 H 4.575516 5.744067 6.056197 2.356568 2.560618 22 H 4.647504 5.649177 5.448097 3.040720 2.392676 23 H 5.417294 4.694537 5.262671 3.468882 4.243401 24 H 5.471118 4.576319 4.547389 3.959575 4.137154 25 H 3.991874 2.628051 3.690445 2.839497 4.156906 26 H 5.064851 2.509042 3.071287 4.141552 4.982300 27 H 4.319060 4.282619 3.491430 3.773344 3.267811 21 22 23 24 25 21 H 0.000000 22 H 1.743686 0.000000 23 H 2.297915 2.881835 0.000000 24 H 2.881561 2.290564 1.743820 0.000000 25 H 3.486605 3.978971 2.363538 3.042428 0.000000 26 H 4.242879 4.134838 2.560075 2.379852 1.751772 27 H 3.714824 2.369885 3.728382 2.387257 3.798989 26 27 26 H 0.000000 27 H 3.292914 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132710 -1.416502 -0.663996 2 6 0 -2.192200 -1.252795 0.690549 3 6 0 -0.973876 -0.858307 1.512978 4 6 0 0.195641 -0.231525 0.763219 5 6 0 0.187555 -0.259037 -0.755254 6 6 0 -1.045249 -0.775076 -1.508300 7 6 0 1.547596 -0.503432 1.431883 8 6 0 2.766483 0.174518 0.767788 9 6 0 2.756673 0.151429 -0.794451 10 6 0 1.531139 -0.543261 -1.431925 11 6 0 0.037998 1.063641 -0.000572 12 17 0 -1.539378 1.985907 -0.001666 13 1 0 -2.854060 -2.029821 -1.199771 14 1 0 -3.115063 -1.391824 1.248930 15 1 0 -1.224136 -0.297769 2.420523 16 1 0 -0.592710 -1.831817 1.861265 17 1 0 -0.761703 -1.406940 -2.357913 18 1 0 -1.528408 0.111686 -1.944097 19 1 0 1.699862 -1.591884 1.425189 20 1 0 1.495850 -0.215520 2.489793 21 1 0 3.667043 -0.326773 1.136904 22 1 0 2.842124 1.209321 1.117833 23 1 0 3.654505 -0.356863 -1.160780 24 1 0 2.824621 1.176782 -1.172433 25 1 0 1.680622 -1.632008 -1.413960 26 1 0 1.469689 -0.267573 -2.492166 27 1 0 0.836908 1.792653 -0.002520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1795633 0.6976081 0.6491413 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 834.6203267148 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.340661906 A.U. after 14 cycles Convg = 0.6179D-08 -V/T = 2.0066 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009857842 -0.028005792 -0.009840787 2 6 0.009314560 0.025977471 0.012798521 3 6 -0.003890383 0.008061988 -0.002846546 4 6 -0.001862460 -0.002178011 0.000825345 5 6 0.000614929 -0.000599776 0.006825677 6 6 -0.004464005 -0.005658476 -0.001924344 7 6 0.000782832 0.001627156 0.001643402 8 6 -0.002428255 0.001349469 -0.001227618 9 6 -0.002445236 -0.000493510 -0.001707725 10 6 -0.000664827 -0.001209386 0.000863604 11 6 -0.009494166 -0.000179043 0.000922527 12 17 0.009625304 0.001883602 -0.007647393 13 1 -0.006582387 -0.003710891 0.011647626 14 1 -0.001605484 0.004453539 -0.012449454 15 1 -0.000628267 0.000076473 0.004326247 16 1 0.000235710 -0.005819621 -0.000930926 17 1 0.002617091 -0.001205156 -0.003481236 18 1 -0.000841834 0.005768091 0.000630226 19 1 -0.000873222 0.000368234 -0.000344223 20 1 0.000753723 -0.000647758 0.000370886 21 1 0.000820535 -0.000609877 -0.000000458 22 1 -0.000504076 -0.000141314 0.001041611 23 1 0.000769985 0.000398998 0.000272673 24 1 -0.000530444 -0.000240151 0.000976373 25 1 -0.000627429 -0.000130237 -0.000619455 26 1 0.000752249 0.000507723 0.000502019 27 1 0.001297716 0.000356254 -0.000626574 ------------------------------------------------------------------- Cartesian Forces: Max 0.028005792 RMS 0.005948464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030071532 RMS 0.003039999 Search for a local minimum. Step number 6 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.19D+00 RLast= 7.43D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00406 0.00758 0.00787 0.01025 0.01215 Eigenvalues --- 0.01834 0.01873 0.02293 0.02421 0.02606 Eigenvalues --- 0.02947 0.03100 0.03412 0.03663 0.03721 Eigenvalues --- 0.03827 0.04367 0.04760 0.04962 0.05303 Eigenvalues --- 0.05366 0.05826 0.05986 0.07327 0.07585 Eigenvalues --- 0.08705 0.08760 0.08919 0.08931 0.09435 Eigenvalues --- 0.09700 0.09763 0.09996 0.10548 0.11082 Eigenvalues --- 0.11361 0.12099 0.12541 0.15667 0.15998 Eigenvalues --- 0.16033 0.16482 0.17870 0.20005 0.21272 Eigenvalues --- 0.21413 0.21853 0.24240 0.24370 0.28096 Eigenvalues --- 0.28117 0.29630 0.30055 0.30397 0.31005 Eigenvalues --- 0.31926 0.32024 0.32268 0.32272 0.32284 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32284 Eigenvalues --- 0.32285 0.32285 0.32295 0.32370 0.32753 Eigenvalues --- 0.33651 0.33685 0.34161 0.35566 0.61016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.95956128D-03. Quartic linear search produced a step of 0.95564. Iteration 1 RMS(Cart)= 0.05590019 RMS(Int)= 0.01632269 Iteration 2 RMS(Cart)= 0.01115004 RMS(Int)= 0.00124575 Iteration 3 RMS(Cart)= 0.00028936 RMS(Int)= 0.00120413 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00120413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58079 -0.03007 -0.07197 -0.00780 -0.08117 2.49962 R2 2.87018 -0.00465 -0.03744 0.00230 -0.03585 2.83433 R3 2.05586 0.00023 -0.00020 0.00135 0.00116 2.05702 R4 2.87606 -0.00498 -0.03666 0.00073 -0.03653 2.83953 R5 2.05520 0.00023 0.00019 0.00095 0.00114 2.05634 R6 2.88006 -0.00224 -0.01872 0.01240 -0.00572 2.87434 R7 2.07050 0.00117 0.00718 -0.00089 0.00629 2.07679 R8 2.08240 0.00103 0.01625 -0.01017 0.00608 2.08848 R9 2.87001 -0.00140 -0.00254 0.01435 0.01152 2.88153 R10 2.89617 -0.00222 -0.02439 0.01519 -0.00896 2.88721 R11 2.85698 -0.00287 -0.02070 0.00381 -0.01716 2.83982 R12 2.89885 -0.00333 -0.02293 0.00998 -0.01240 2.88646 R13 2.89312 -0.00249 -0.02517 0.01335 -0.01202 2.88110 R14 2.89158 -0.00390 -0.02927 0.00349 -0.02382 2.86776 R15 2.07138 0.00046 0.00738 -0.00528 0.00210 2.07348 R16 2.07845 0.00144 0.01659 -0.00786 0.00873 2.08718 R17 2.91920 -0.00234 -0.02494 0.01118 -0.01335 2.90585 R18 2.07694 0.00053 0.00838 -0.00552 0.00286 2.07980 R19 2.07418 0.00063 0.01267 -0.00926 0.00341 2.07759 R20 2.95258 -0.00082 -0.01785 0.00602 -0.01187 2.94071 R21 2.06884 0.00065 0.01795 -0.01418 0.00377 2.07261 R22 2.06929 0.00073 0.01682 -0.01305 0.00377 2.07306 R23 2.92200 -0.00189 -0.02345 0.01023 -0.01366 2.90833 R24 2.06894 0.00060 0.01798 -0.01449 0.00349 2.07243 R25 2.06909 0.00077 0.01646 -0.01252 0.00394 2.07302 R26 2.07701 0.00062 0.00898 -0.00557 0.00341 2.08043 R27 2.07345 0.00071 0.01281 -0.00890 0.00390 2.07735 R28 3.45292 -0.01240 -0.05761 -0.01794 -0.07555 3.37737 R29 2.04381 0.00079 0.00521 -0.00194 0.00327 2.04708 A1 2.13166 0.00509 0.02846 0.01415 0.03523 2.16688 A2 2.12604 -0.00488 -0.03280 -0.00866 -0.03949 2.08656 A3 2.02535 -0.00017 0.00504 -0.00452 0.00240 2.02774 A4 2.13195 0.00485 0.02909 0.01360 0.03587 2.16783 A5 2.13042 -0.00508 -0.03504 -0.01071 -0.04365 2.08677 A6 2.02080 0.00024 0.00637 -0.00268 0.00563 2.02643 A7 2.04321 -0.00310 0.01331 -0.02367 -0.01556 2.02766 A8 1.97944 0.00037 -0.00022 -0.01882 -0.01872 1.96072 A9 1.79128 0.00223 0.00538 0.04232 0.04979 1.84107 A10 1.95235 0.00158 -0.00289 -0.00700 -0.00851 1.94384 A11 1.82696 0.00014 0.00175 0.01821 0.02042 1.84739 A12 1.84333 -0.00099 -0.02040 0.00134 -0.01930 1.82403 A13 2.07182 -0.00144 -0.01489 0.01440 -0.00103 2.07079 A14 1.97070 0.00031 -0.02976 0.01828 -0.01169 1.95901 A15 2.11862 0.00270 0.05290 -0.02209 0.03004 2.14866 A16 2.02384 0.00083 0.00505 -0.00560 -0.00183 2.02200 A17 2.05374 -0.00226 0.00639 -0.01144 -0.00573 2.04801 A18 2.09577 -0.00185 -0.00407 0.00259 -0.00249 2.09328 A19 2.02706 0.00071 0.00204 -0.00406 -0.00103 2.02603 A20 2.01071 0.00115 -0.01578 0.00123 -0.01605 1.99466 A21 2.04244 0.00095 0.02041 0.00020 0.02171 2.06415 A22 2.05357 -0.00171 0.01068 0.00055 0.01134 2.06491 A23 2.03150 -0.00287 0.01046 -0.01898 -0.01395 2.01755 A24 1.95265 0.00156 0.02038 -0.02448 -0.00390 1.94875 A25 1.81958 0.00116 -0.01136 0.04437 0.03458 1.85416 A26 1.94607 -0.00008 -0.01833 -0.01578 -0.03298 1.91309 A27 1.85076 0.00137 0.01299 0.02725 0.04128 1.89204 A28 1.84552 -0.00089 -0.01698 -0.00200 -0.01898 1.82654 A29 2.01597 -0.00142 -0.01084 0.00657 -0.00407 2.01190 A30 1.87052 0.00007 -0.00714 0.00417 -0.00294 1.86758 A31 1.90963 0.00066 0.01760 -0.01100 0.00654 1.91618 A32 1.89937 0.00072 0.01131 -0.00184 0.00958 1.90895 A33 1.91392 0.00011 0.00195 -0.00626 -0.00455 1.90937 A34 1.84645 -0.00003 -0.01374 0.00911 -0.00455 1.84190 A35 2.00248 0.00026 0.00465 -0.00229 0.00277 2.00525 A36 1.87880 0.00019 -0.00183 0.01230 0.01031 1.88912 A37 1.90902 -0.00036 0.00086 -0.00658 -0.00604 1.90298 A38 1.91295 -0.00005 0.00507 0.00288 0.00767 1.92062 A39 1.91137 -0.00011 0.00739 -0.01192 -0.00466 1.90671 A40 1.84223 0.00007 -0.01817 0.00684 -0.01121 1.83102 A41 2.00847 0.00092 0.00747 -0.00279 0.00411 2.01258 A42 1.91375 -0.00027 0.00495 0.00260 0.00754 1.92128 A43 1.90810 -0.00020 0.00744 -0.01108 -0.00350 1.90460 A44 1.87910 0.00015 0.00010 0.01170 0.01168 1.89077 A45 1.90455 -0.00082 -0.00397 -0.00618 -0.00994 1.89461 A46 1.84250 0.00017 -0.01828 0.00695 -0.01136 1.83113 A47 2.01523 -0.00190 -0.01251 0.00443 -0.00803 2.00720 A48 1.87133 0.00025 -0.00267 0.00210 -0.00049 1.87084 A49 1.90847 0.00097 0.01596 -0.00636 0.00956 1.91803 A50 1.90764 0.00115 0.01404 -0.00206 0.01177 1.91941 A51 1.90697 -0.00017 -0.00145 -0.00561 -0.00678 1.90019 A52 1.84658 -0.00014 -0.01388 0.00813 -0.00570 1.84088 A53 2.12083 -0.00110 -0.01291 0.01173 -0.00207 2.11876 A54 2.09593 0.00068 -0.02807 -0.00190 -0.02923 2.06670 A55 2.11809 -0.00088 -0.01541 0.02347 0.00800 2.12609 A56 2.10548 0.00074 -0.02660 -0.00186 -0.02839 2.07709 A57 1.87283 0.00001 0.04720 -0.02129 0.02604 1.89886 D1 -0.38188 0.00158 0.18511 -0.01277 0.17502 -0.20686 D2 2.75468 0.00409 0.21261 0.04067 0.25338 3.00806 D3 2.74102 0.00426 0.21198 0.05176 0.26439 3.00541 D4 -0.40561 0.00678 0.23948 0.10519 0.34275 -0.06286 D5 0.28133 -0.00132 -0.13338 0.00248 -0.13017 0.15117 D6 2.54697 -0.00260 -0.13066 -0.06230 -0.19314 2.35383 D7 -1.74994 -0.00229 -0.14728 -0.05132 -0.19809 -1.94803 D8 -2.84258 -0.00381 -0.15776 -0.05850 -0.21635 -3.05893 D9 -0.57694 -0.00509 -0.15504 -0.12327 -0.27933 -0.85627 D10 1.40934 -0.00478 -0.17166 -0.11229 -0.28428 1.12506 D11 0.32593 -0.00165 -0.11556 -0.00973 -0.12531 0.20062 D12 2.64035 -0.00209 -0.10633 -0.06615 -0.17306 2.46729 D13 -1.66308 -0.00182 -0.12728 -0.04862 -0.17603 -1.83911 D14 -2.81092 -0.00400 -0.14063 -0.06000 -0.20108 -3.01200 D15 -0.49650 -0.00444 -0.13140 -0.11641 -0.24882 -0.74532 D16 1.48326 -0.00417 -0.15235 -0.09888 -0.25179 1.23147 D17 -0.18423 0.00053 0.00351 0.02958 0.03269 -0.15153 D18 -2.63898 0.00057 0.05990 -0.00501 0.05297 -2.58601 D19 1.06030 0.00001 0.00954 0.02513 0.03253 1.09283 D20 -2.51078 0.00147 -0.00666 0.09031 0.08453 -2.42625 D21 1.31765 0.00150 0.04973 0.05572 0.10481 1.42246 D22 -1.26626 0.00094 -0.00062 0.08586 0.08437 -1.18189 D23 1.78474 0.00182 0.01773 0.08188 0.09994 1.88468 D24 -0.67002 0.00185 0.07411 0.04729 0.12022 -0.54980 D25 3.02926 0.00129 0.02376 0.07743 0.09978 3.12904 D26 0.11141 0.00157 0.04066 -0.03120 0.00738 0.11879 D27 -2.44294 0.00113 0.07838 -0.03110 0.04625 -2.39669 D28 2.54595 0.00130 -0.02956 0.01377 -0.01732 2.52863 D29 -0.00840 0.00087 0.00816 0.01387 0.02155 0.01315 D30 -3.08119 -0.00126 -0.06642 0.03591 -0.02939 -3.11057 D31 1.08239 -0.00131 -0.06846 0.03087 -0.03684 1.04555 D32 -0.91191 -0.00164 -0.05749 0.02348 -0.03320 -0.94511 D33 0.72731 -0.00029 -0.00474 -0.00565 -0.01020 0.71712 D34 -1.39229 -0.00034 -0.00678 -0.01069 -0.01765 -1.40995 D35 2.89659 -0.00067 0.00418 -0.01808 -0.01401 2.88257 D36 -0.47492 0.00095 -0.00036 0.00281 0.00233 -0.47259 D37 -2.59452 0.00090 -0.00240 -0.00223 -0.00513 -2.59965 D38 1.69436 0.00057 0.00857 -0.00962 -0.00149 1.69287 D39 0.05044 0.00286 0.03177 0.00082 0.03376 0.08420 D40 2.48228 0.00222 0.05971 -0.02574 0.03505 2.51733 D41 -2.50828 0.00140 -0.00951 0.02363 0.01335 -2.49494 D42 -0.07644 0.00076 0.01843 -0.00292 0.01464 -0.06181 D43 -0.14354 0.00014 0.01959 0.01903 0.03705 -0.10649 D44 -2.41230 0.00062 -0.00190 0.08770 0.08515 -2.32715 D45 1.87033 0.00094 0.01995 0.08250 0.10164 1.97198 D46 2.41601 0.00044 -0.01250 0.01724 0.00353 2.41954 D47 0.14725 0.00092 -0.03400 0.08591 0.05163 0.19888 D48 -1.85330 0.00125 -0.01214 0.08072 0.06812 -1.78517 D49 -1.34185 0.00044 0.01428 0.02049 0.03417 -1.30769 D50 2.67257 0.00092 -0.00721 0.08916 0.08227 2.75484 D51 0.67202 0.00124 0.01464 0.08397 0.09876 0.77078 D52 -0.71125 -0.00059 -0.00526 -0.01263 -0.01761 -0.72886 D53 1.41913 -0.00019 0.00256 -0.01077 -0.00814 1.41099 D54 -2.86975 0.00026 -0.00708 -0.00331 -0.01032 -2.88007 D55 2.98883 0.00000 0.02720 -0.01312 0.01481 3.00364 D56 -1.16397 0.00041 0.03502 -0.01125 0.02428 -1.13970 D57 0.83034 0.00086 0.02538 -0.00379 0.02210 0.85244 D58 0.46761 -0.00098 -0.00333 -0.01627 -0.01966 0.44795 D59 2.59799 -0.00057 0.00448 -0.01440 -0.01019 2.58780 D60 -1.69089 -0.00012 -0.00516 -0.00694 -0.01236 -1.70325 D61 -0.00213 -0.00201 -0.00836 -0.00481 -0.01420 -0.01634 D62 -2.44512 -0.00180 -0.03460 0.00263 -0.03285 -2.47798 D63 2.50784 -0.00096 0.00925 -0.00123 0.00815 2.51599 D64 0.06485 -0.00075 -0.01699 0.00621 -0.01050 0.05435 D65 -0.71435 -0.00006 -0.00157 -0.00605 -0.00773 -0.72208 D66 -2.84870 -0.00031 -0.00981 -0.01740 -0.02741 -2.87611 D67 1.44107 -0.00030 0.01213 -0.02860 -0.01659 1.42449 D68 1.38966 -0.00039 -0.00958 0.00242 -0.00710 1.38256 D69 -0.74470 -0.00064 -0.01782 -0.00893 -0.02678 -0.77148 D70 -2.73811 -0.00063 0.00412 -0.02013 -0.01595 -2.75406 D71 -2.88139 0.00004 -0.01863 0.00886 -0.00972 -2.89111 D72 1.26745 -0.00021 -0.02687 -0.00249 -0.02940 1.23805 D73 -0.72596 -0.00020 -0.00493 -0.01369 -0.01857 -0.74454 D74 0.00102 0.00021 0.00324 0.00582 0.00881 0.00983 D75 -2.11993 -0.00043 -0.00583 -0.00954 -0.01550 -2.13543 D76 2.15106 -0.00037 0.00915 -0.01310 -0.00409 2.14697 D77 2.11678 0.00060 0.00785 0.02241 0.03020 2.14698 D78 -0.00417 -0.00004 -0.00122 0.00705 0.00589 0.00172 D79 -2.01636 0.00002 0.01376 0.00349 0.01730 -1.99906 D80 -2.15315 0.00058 -0.00694 0.02554 0.01840 -2.13474 D81 2.00909 -0.00006 -0.01602 0.01018 -0.00590 2.00319 D82 -0.00310 0.00001 -0.00104 0.00662 0.00551 0.00240 D83 0.70768 0.00006 0.00076 0.00287 0.00351 0.71118 D84 -1.40315 0.00017 0.00206 -0.00137 0.00077 -1.40238 D85 2.86696 -0.00020 0.01164 -0.00685 0.00490 2.87186 D86 2.84731 0.00044 0.01221 0.01323 0.02526 2.87257 D87 0.73648 0.00056 0.01351 0.00899 0.02253 0.75901 D88 -1.27659 0.00019 0.02309 0.00351 0.02665 -1.24994 D89 -1.44425 0.00030 -0.01128 0.02437 0.01296 -1.43129 D90 2.72810 0.00042 -0.00998 0.02013 0.01022 2.73833 D91 0.71503 0.00005 -0.00040 0.01465 0.01435 0.72938 Item Value Threshold Converged? Maximum Force 0.030072 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.490680 0.001800 NO RMS Displacement 0.064400 0.001200 NO Predicted change in Energy=-1.286990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.319441 0.603472 -0.074246 2 6 0 -6.343709 -0.671715 -0.424900 3 6 0 -5.122864 -1.540642 -0.536060 4 6 0 -3.836186 -0.966467 0.036936 5 6 0 -3.822592 0.490320 0.487186 6 6 0 -5.120718 1.295109 0.503931 7 6 0 -2.600972 -1.438861 -0.728185 8 6 0 -1.256128 -0.933201 -0.180233 9 6 0 -1.249160 0.557966 0.264737 10 6 0 -2.588368 1.299009 0.103575 11 6 0 -3.661755 -0.635203 1.492324 12 17 0 -4.930538 -1.015303 2.692279 13 1 0 -7.230232 1.195897 -0.140482 14 1 0 -7.285835 -1.129693 -0.719457 15 1 0 -5.302538 -2.562011 -0.172332 16 1 0 -4.943533 -1.660277 -1.620009 17 1 0 -4.953391 2.273716 0.036746 18 1 0 -5.374151 1.526372 1.553781 19 1 0 -2.719977 -1.103944 -1.769797 20 1 0 -2.587704 -2.537327 -0.771816 21 1 0 -0.488771 -1.100632 -0.945771 22 1 0 -0.954155 -1.564159 0.664839 23 1 0 -0.479868 1.111883 -0.286695 24 1 0 -0.941361 0.617928 1.315959 25 1 0 -2.719257 1.615970 -0.942568 26 1 0 -2.553192 2.228495 0.689448 27 1 0 -2.691863 -0.799919 1.945804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322743 0.000000 3 C 2.498458 1.502615 0.000000 4 C 2.940004 2.566679 1.521033 0.000000 5 C 2.561691 2.922029 2.619646 1.524840 0.000000 6 C 1.499863 2.495362 3.020442 2.642505 1.527448 7 C 4.292525 3.832567 2.531247 1.527848 2.586739 8 C 5.292422 5.100168 3.930299 2.589395 3.009750 9 C 5.081804 5.286033 4.477837 3.011395 2.583915 10 C 3.799513 4.273830 3.859588 2.587252 1.524613 11 C 3.324418 3.296962 2.658760 1.502770 1.517555 12 Cl 3.493300 3.439754 3.276453 2.872427 2.890827 13 H 1.088529 2.086814 3.476511 4.028256 3.536073 14 H 2.086642 1.088168 2.209288 3.535371 4.009298 15 H 3.326258 2.172796 1.098988 2.177094 3.455708 16 H 3.067094 2.089505 1.105177 2.110226 3.212762 17 H 2.160585 3.289630 3.860849 3.427380 2.159191 18 H 2.096614 3.112363 3.719832 3.298545 2.149038 19 H 4.329700 3.889345 2.736180 2.128170 2.975131 20 H 4.927178 4.208138 2.734228 2.163420 3.503809 21 H 6.136794 5.893689 4.672932 3.491261 3.962178 22 H 5.833624 5.570572 4.338300 3.009585 3.532758 23 H 5.865512 6.130657 5.353082 3.960953 3.486982 24 H 5.554874 5.820578 5.057111 3.539240 3.000774 25 H 3.839331 4.317190 3.988330 2.979251 2.128059 26 H 4.172357 4.901123 4.723503 3.504230 2.161838 27 H 4.382857 4.355760 3.552195 2.231813 2.251851 6 7 8 9 10 6 C 0.000000 7 C 3.916864 0.000000 8 C 4.513148 1.537709 0.000000 9 C 3.948362 2.607798 1.556157 0.000000 10 C 2.563805 2.861453 2.614989 1.539025 0.000000 11 C 2.613734 2.588780 2.945045 2.958249 2.611888 12 Cl 3.187953 4.160030 4.664692 4.681953 4.188459 13 H 2.207977 5.358861 6.342283 6.028631 4.649419 14 H 3.473338 4.695061 6.056957 6.344941 5.351838 15 H 3.920174 2.978069 4.361939 5.133727 4.727611 16 H 3.643738 2.516340 4.024742 4.703324 4.156310 17 H 1.097238 4.461191 4.899097 4.088656 2.558878 18 H 1.104489 4.657305 5.100433 4.428882 3.148870 19 H 4.085199 1.100585 2.167653 3.010743 3.049758 20 H 4.767731 1.099412 2.167091 3.528028 3.934943 21 H 5.412592 2.150148 1.096776 2.189627 3.356741 22 H 5.055844 2.160607 1.097016 2.179570 3.344159 23 H 4.711279 3.346684 2.190042 1.096682 2.152464 24 H 4.311032 3.341139 2.177996 1.096997 2.155546 25 H 2.821759 3.064628 3.036474 2.176728 1.100914 26 H 2.738214 3.932107 3.526335 2.161376 1.099286 27 H 3.516743 2.750768 2.568877 2.598313 2.794641 11 12 13 14 15 11 C 0.000000 12 Cl 1.787227 0.000000 13 H 4.330476 4.266443 0.000000 14 H 4.274395 4.147343 2.397222 0.000000 15 H 3.029164 3.276688 4.223611 2.506860 0.000000 16 H 3.518572 4.360274 3.946609 2.564935 1.742922 17 H 3.499835 4.227296 2.525294 4.194678 4.852821 18 H 2.758348 2.820121 2.534715 3.984573 4.438408 19 H 3.427549 4.980417 5.318490 4.685183 3.368601 20 H 3.146106 4.450323 5.990710 4.904754 2.780344 21 H 4.028493 5.742123 7.167275 6.800892 5.089812 22 H 2.979729 4.497040 6.903303 6.495784 4.539272 23 H 4.042477 5.762610 6.752470 7.178658 6.063721 24 H 3.000331 4.524957 6.481140 6.888356 5.598828 25 H 3.447431 5.002547 4.600945 5.333111 4.972134 26 H 3.174002 4.492809 4.861044 5.971629 5.590216 27 H 1.083266 2.369658 5.378909 5.321367 3.795667 16 17 18 19 20 16 H 0.000000 17 H 4.268633 0.000000 18 H 4.518086 1.742687 0.000000 19 H 2.296986 4.433996 5.000937 0.000000 20 H 2.653032 5.421843 5.448517 1.751585 0.000000 21 H 4.540121 5.681936 6.084065 2.378510 2.549484 22 H 4.598359 5.578322 5.466074 3.042594 2.383173 23 H 5.420969 4.633236 5.245299 3.482466 4.242057 24 H 5.461456 4.524866 4.531166 3.956034 4.126121 25 H 4.017477 2.526468 3.645305 2.842928 4.158886 26 H 5.115649 2.487774 3.032798 4.144979 4.984931 27 H 4.304097 4.266878 3.572112 3.728124 3.227211 21 22 23 24 25 21 H 0.000000 22 H 1.739398 0.000000 23 H 2.308611 2.879508 0.000000 24 H 2.876405 2.277196 1.739387 0.000000 25 H 3.514969 3.976502 2.387287 3.042688 0.000000 26 H 4.244863 4.116036 2.549186 2.363143 1.751069 27 H 3.647635 2.290101 3.678581 2.339071 3.765629 26 27 26 H 0.000000 27 H 3.281608 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136812 -1.347568 0.666831 2 6 0 2.152515 -1.304038 -0.655102 3 6 0 0.985289 -0.878359 -1.500225 4 6 0 -0.174456 -0.226358 -0.763048 5 6 0 -0.167799 -0.233110 0.761763 6 6 0 1.057596 -0.744987 1.516405 7 6 0 -1.519562 -0.521658 -1.424718 8 6 0 -2.737766 0.140243 -0.759577 9 6 0 -2.727652 0.116996 0.796374 10 6 0 -1.497585 -0.550662 1.436504 11 6 0 -0.044928 1.067704 -0.010092 12 17 0 1.473488 2.010085 -0.032677 13 1 0 2.978080 -1.787336 1.199529 14 1 0 3.030968 -1.654257 -1.193411 15 1 0 1.294542 -0.280456 -2.368930 16 1 0 0.580643 -1.810207 -1.935354 17 1 0 0.740116 -1.429219 2.313251 18 1 0 1.521021 0.105763 2.046837 19 1 0 -1.648678 -1.614620 -1.417648 20 1 0 -1.482993 -0.236374 -2.485841 21 1 0 -3.643435 -0.349920 -1.136965 22 1 0 -2.813892 1.178594 -1.105230 23 1 0 -3.627278 -0.385801 1.171311 24 1 0 -2.801627 1.145135 1.171687 25 1 0 -1.615143 -1.645220 1.424917 26 1 0 -1.454065 -0.271577 2.498882 27 1 0 -0.882338 1.754831 -0.018210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1751950 0.7131222 0.6600801 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 839.5594544238 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.353043606 A.U. after 15 cycles Convg = 0.5149D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100862 0.011071502 0.002379033 2 6 -0.001104074 -0.011111983 -0.003464589 3 6 0.000199007 -0.001386036 -0.004118318 4 6 0.000283607 0.001373418 -0.006191175 5 6 0.000094949 -0.000065287 0.002756513 6 6 -0.000795564 0.000379027 0.005758093 7 6 0.001186207 0.000229718 -0.001821987 8 6 0.002269957 -0.001758441 -0.000367407 9 6 0.002538291 0.001747144 0.000810286 10 6 0.000826245 0.002026377 -0.000031761 11 6 -0.001473697 -0.001110293 0.000272340 12 17 0.000180979 0.000103780 0.001623918 13 1 -0.001050307 -0.000267227 0.003131231 14 1 0.000179007 0.000146973 -0.003144358 15 1 -0.000813672 0.001028314 0.003538056 16 1 -0.000315739 -0.002308250 0.001617858 17 1 0.000047435 -0.000902675 -0.003652627 18 1 0.001616764 0.001814031 -0.001181320 19 1 0.000212932 0.000418612 0.000411597 20 1 -0.000006011 0.000193750 0.000642579 21 1 -0.000570837 0.000259720 -0.000013315 22 1 -0.000683638 0.000306476 0.000291877 23 1 -0.000596976 -0.000203285 -0.000301521 24 1 -0.000563855 -0.000489705 0.000059824 25 1 0.000094886 -0.000914006 0.000093419 26 1 -0.000107080 -0.000416287 0.000243554 27 1 -0.000547954 -0.000165365 0.000658201 ------------------------------------------------------------------- Cartesian Forces: Max 0.011111983 RMS 0.002410422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012308625 RMS 0.001226278 Search for a local minimum. Step number 7 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 9.62D-01 RLast= 9.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00406 0.00752 0.00787 0.00905 0.01207 Eigenvalues --- 0.01809 0.01992 0.02244 0.02417 0.02607 Eigenvalues --- 0.02977 0.03134 0.03393 0.03795 0.03851 Eigenvalues --- 0.03884 0.04469 0.04749 0.04959 0.05308 Eigenvalues --- 0.05355 0.05778 0.05903 0.07328 0.07666 Eigenvalues --- 0.08758 0.08825 0.08866 0.08899 0.09346 Eigenvalues --- 0.09689 0.09773 0.09971 0.10295 0.10897 Eigenvalues --- 0.11172 0.11984 0.12564 0.15488 0.15977 Eigenvalues --- 0.16068 0.16457 0.17709 0.20139 0.21452 Eigenvalues --- 0.21631 0.21927 0.24326 0.24537 0.28093 Eigenvalues --- 0.28597 0.29612 0.30031 0.30415 0.30983 Eigenvalues --- 0.31939 0.32163 0.32269 0.32283 0.32284 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32284 Eigenvalues --- 0.32285 0.32292 0.32357 0.32454 0.32750 Eigenvalues --- 0.33682 0.33734 0.34789 0.35723 0.65346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79923164D-03. Quartic linear search produced a step of 0.17703. Iteration 1 RMS(Cart)= 0.03095726 RMS(Int)= 0.00093160 Iteration 2 RMS(Cart)= 0.00095714 RMS(Int)= 0.00021980 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00021980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49962 0.01231 -0.01437 0.02727 0.01270 2.51232 R2 2.83433 0.00186 -0.00635 0.01057 0.00409 2.83842 R3 2.05702 0.00054 0.00021 0.00093 0.00113 2.05816 R4 2.83953 0.00100 -0.00647 0.00698 0.00043 2.83996 R5 2.05634 0.00063 0.00020 0.00128 0.00148 2.05782 R6 2.87434 0.00255 -0.00101 0.00709 0.00620 2.88053 R7 2.07679 0.00035 0.00111 0.00033 0.00145 2.07823 R8 2.08848 -0.00139 0.00108 -0.00460 -0.00352 2.08496 R9 2.88153 0.00189 0.00204 0.00245 0.00452 2.88605 R10 2.88721 0.00213 -0.00159 0.00627 0.00474 2.89195 R11 2.83982 0.00227 -0.00304 0.01081 0.00771 2.84754 R12 2.88646 0.00139 -0.00219 0.00454 0.00241 2.88887 R13 2.88110 0.00212 -0.00213 0.00573 0.00356 2.88466 R14 2.86776 0.00075 -0.00422 -0.00014 -0.00411 2.86366 R15 2.07348 0.00075 0.00037 0.00223 0.00260 2.07608 R16 2.08718 -0.00111 0.00155 -0.00406 -0.00252 2.08466 R17 2.90585 0.00086 -0.00236 0.00516 0.00286 2.90871 R18 2.07980 -0.00028 0.00051 -0.00131 -0.00080 2.07900 R19 2.07759 -0.00022 0.00060 -0.00077 -0.00016 2.07743 R20 2.94071 0.00085 -0.00210 0.00576 0.00365 2.94436 R21 2.07261 -0.00042 0.00067 -0.00124 -0.00057 2.07203 R22 2.07306 -0.00015 0.00067 -0.00022 0.00045 2.07351 R23 2.90833 0.00106 -0.00242 0.00489 0.00240 2.91073 R24 2.07243 -0.00037 0.00062 -0.00100 -0.00039 2.07204 R25 2.07302 -0.00013 0.00070 -0.00023 0.00047 2.07349 R26 2.08043 -0.00036 0.00060 -0.00159 -0.00098 2.07944 R27 2.07735 -0.00023 0.00069 -0.00087 -0.00018 2.07717 R28 3.37737 0.00094 -0.01338 0.00964 -0.00374 3.37363 R29 2.04708 -0.00019 0.00058 -0.00027 0.00031 2.04738 A1 2.16688 -0.00123 0.00624 0.00160 0.00685 2.17373 A2 2.08656 0.00107 -0.00699 0.00372 -0.00307 2.08348 A3 2.02774 0.00014 0.00042 -0.00502 -0.00439 2.02335 A4 2.16783 -0.00120 0.00635 0.00001 0.00547 2.17330 A5 2.08677 0.00118 -0.00773 0.00584 -0.00166 2.08511 A6 2.02643 0.00003 0.00100 -0.00512 -0.00387 2.02256 A7 2.02766 0.00032 -0.00275 -0.00409 -0.00805 2.01960 A8 1.96072 -0.00091 -0.00331 -0.02002 -0.02390 1.93682 A9 1.84107 0.00065 0.00881 0.01983 0.02883 1.86990 A10 1.94384 -0.00033 -0.00151 -0.01674 -0.01889 1.92495 A11 1.84739 0.00010 0.00362 0.01903 0.02277 1.87016 A12 1.82403 0.00033 -0.00342 0.00949 0.00642 1.83045 A13 2.07079 0.00094 -0.00018 0.01202 0.01177 2.08256 A14 1.95901 0.00032 -0.00207 0.01234 0.01021 1.96922 A15 2.14866 -0.00084 0.00532 -0.02108 -0.01586 2.13280 A16 2.02200 -0.00061 -0.00032 -0.00226 -0.00284 2.01916 A17 2.04801 0.00040 -0.00101 -0.00319 -0.00429 2.04372 A18 2.09328 0.00077 -0.00044 -0.00041 -0.00096 2.09231 A19 2.02603 -0.00074 -0.00018 -0.00132 -0.00134 2.02469 A20 1.99466 0.00009 -0.00284 0.00136 -0.00173 1.99293 A21 2.06415 -0.00086 0.00384 0.00049 0.00451 2.06866 A22 2.06491 0.00048 0.00201 -0.00340 -0.00134 2.06357 A23 2.01755 0.00054 -0.00247 0.00056 -0.00308 2.01447 A24 1.94875 -0.00120 -0.00069 -0.02339 -0.02449 1.92427 A25 1.85416 0.00103 0.00612 0.02282 0.02914 1.88330 A26 1.91309 0.00000 -0.00584 -0.01028 -0.01644 1.89664 A27 1.89204 -0.00082 0.00731 0.00436 0.01170 1.90374 A28 1.82654 0.00048 -0.00336 0.00915 0.00608 1.83262 A29 2.01190 0.00114 -0.00072 -0.00021 -0.00089 2.01101 A30 1.86758 -0.00026 -0.00052 0.00133 0.00081 1.86838 A31 1.91618 -0.00051 0.00116 -0.00393 -0.00281 1.91337 A32 1.90895 -0.00039 0.00170 0.00078 0.00251 1.91146 A33 1.90937 -0.00049 -0.00081 -0.00323 -0.00410 1.90528 A34 1.84190 0.00048 -0.00081 0.00602 0.00523 1.84712 A35 2.00525 -0.00019 0.00049 -0.00086 -0.00030 2.00495 A36 1.88912 -0.00013 0.00183 -0.00250 -0.00069 1.88843 A37 1.90298 0.00002 -0.00107 -0.00242 -0.00354 1.89944 A38 1.92062 0.00015 0.00136 0.00109 0.00240 1.92302 A39 1.90671 -0.00010 -0.00082 -0.00105 -0.00190 1.90481 A40 1.83102 0.00030 -0.00198 0.00640 0.00444 1.83546 A41 2.01258 -0.00035 0.00073 -0.00356 -0.00293 2.00965 A42 1.92128 0.00008 0.00133 0.00041 0.00175 1.92303 A43 1.90460 -0.00004 -0.00062 -0.00043 -0.00104 1.90356 A44 1.89077 0.00007 0.00207 -0.00262 -0.00056 1.89021 A45 1.89461 0.00000 -0.00176 -0.00007 -0.00179 1.89282 A46 1.83113 0.00030 -0.00201 0.00733 0.00532 1.83645 A47 2.00720 0.00110 -0.00142 0.00059 -0.00084 2.00636 A48 1.87084 -0.00038 -0.00009 -0.00330 -0.00339 1.86745 A49 1.91803 -0.00051 0.00169 -0.00171 -0.00001 1.91802 A50 1.91941 -0.00031 0.00208 -0.00278 -0.00073 1.91867 A51 1.90019 -0.00044 -0.00120 0.00108 -0.00008 1.90011 A52 1.84088 0.00050 -0.00101 0.00662 0.00561 1.84649 A53 2.11876 0.00182 -0.00037 0.01447 0.01397 2.13273 A54 2.06670 -0.00071 -0.00517 -0.00156 -0.00666 2.06005 A55 2.12609 0.00125 0.00142 0.00195 0.00335 2.12944 A56 2.07709 -0.00072 -0.00503 -0.00483 -0.00992 2.06717 A57 1.89886 -0.00109 0.00461 -0.00561 -0.00101 1.89786 D1 -0.20686 0.00084 0.03098 0.04011 0.07174 -0.13512 D2 3.00806 0.00080 0.04486 0.02780 0.07297 3.08103 D3 3.00541 0.00123 0.04680 0.03499 0.08206 3.08746 D4 -0.06286 0.00118 0.06068 0.02268 0.08328 0.02042 D5 0.15117 -0.00064 -0.02304 -0.03627 -0.05915 0.09202 D6 2.35383 -0.00124 -0.03419 -0.07080 -0.10487 2.24895 D7 -1.94803 -0.00068 -0.03507 -0.05868 -0.09388 -2.04191 D8 -3.05893 -0.00097 -0.03830 -0.03099 -0.06912 -3.12804 D9 -0.85627 -0.00157 -0.04945 -0.06552 -0.11484 -0.97111 D10 1.12506 -0.00101 -0.05033 -0.05340 -0.10385 1.02121 D11 0.20062 -0.00068 -0.02218 -0.03800 -0.06002 0.14060 D12 2.46729 -0.00176 -0.03064 -0.08603 -0.11638 2.35091 D13 -1.83911 -0.00143 -0.03116 -0.07315 -0.10437 -1.94348 D14 -3.01200 -0.00059 -0.03560 -0.02566 -0.06114 -3.07314 D15 -0.74532 -0.00166 -0.04405 -0.07369 -0.11750 -0.86282 D16 1.23147 -0.00134 -0.04457 -0.06081 -0.10549 1.12597 D17 -0.15153 0.00022 0.00579 0.03275 0.03862 -0.11292 D18 -2.58601 -0.00034 0.00938 0.00508 0.01419 -2.57182 D19 1.09283 -0.00027 0.00576 0.02793 0.03344 1.12626 D20 -2.42625 0.00157 0.01496 0.08198 0.09705 -2.32921 D21 1.42246 0.00100 0.01855 0.05430 0.07261 1.49507 D22 -1.18189 0.00107 0.01494 0.07716 0.09187 -1.09003 D23 1.88468 0.00129 0.01769 0.06840 0.08634 1.97102 D24 -0.54980 0.00072 0.02128 0.04072 0.06191 -0.48789 D25 3.12904 0.00079 0.01766 0.06358 0.08116 -3.07299 D26 0.11879 -0.00031 0.00131 -0.03335 -0.03247 0.08631 D27 -2.39669 -0.00051 0.00819 -0.03320 -0.02528 -2.42197 D28 2.52863 0.00067 -0.00307 0.00126 -0.00206 2.52657 D29 0.01315 0.00047 0.00382 0.00141 0.00513 0.01828 D30 -3.11057 0.00076 -0.00520 0.03717 0.03214 -3.07843 D31 1.04555 0.00071 -0.00652 0.03530 0.02890 1.07445 D32 -0.94511 0.00054 -0.00588 0.02949 0.02374 -0.92137 D33 0.71712 -0.00045 -0.00181 0.00437 0.00259 0.71971 D34 -1.40995 -0.00050 -0.00312 0.00250 -0.00065 -1.41059 D35 2.88257 -0.00067 -0.00248 -0.00331 -0.00581 2.87676 D36 -0.47259 0.00028 0.00041 0.00936 0.00975 -0.46284 D37 -2.59965 0.00022 -0.00091 0.00749 0.00651 -2.59314 D38 1.69287 0.00006 -0.00026 0.00168 0.00135 1.69422 D39 0.08420 -0.00032 0.00598 -0.02569 -0.01960 0.06460 D40 2.51733 -0.00074 0.00620 -0.01666 -0.01036 2.50696 D41 -2.49494 -0.00019 0.00236 -0.00572 -0.00344 -2.49838 D42 -0.06181 -0.00061 0.00259 0.00331 0.00579 -0.05602 D43 -0.10649 0.00026 0.00656 0.03279 0.03908 -0.06741 D44 -2.32715 0.00146 0.01507 0.07345 0.08833 -2.23882 D45 1.97198 0.00133 0.01799 0.06565 0.08358 2.05555 D46 2.41954 0.00017 0.00062 0.03175 0.03213 2.45168 D47 0.19888 0.00137 0.00914 0.07241 0.08139 0.28027 D48 -1.78517 0.00124 0.01206 0.06461 0.07663 -1.70854 D49 -1.30769 -0.00013 0.00605 0.02806 0.03397 -1.27372 D50 2.75484 0.00108 0.01456 0.06872 0.08323 2.83806 D51 0.77078 0.00095 0.01748 0.06092 0.07847 0.84925 D52 -0.72886 -0.00023 -0.00312 -0.00707 -0.01015 -0.73901 D53 1.41099 -0.00018 -0.00144 -0.01274 -0.01418 1.39680 D54 -2.88007 -0.00005 -0.00183 -0.00758 -0.00941 -2.88947 D55 3.00364 -0.00069 0.00262 -0.00637 -0.00363 3.00001 D56 -1.13970 -0.00064 0.00430 -0.01204 -0.00766 -1.14736 D57 0.85244 -0.00051 0.00391 -0.00688 -0.00289 0.84955 D58 0.44795 0.00009 -0.00348 -0.00407 -0.00755 0.44040 D59 2.58780 0.00014 -0.00180 -0.00974 -0.01158 2.57622 D60 -1.70325 0.00027 -0.00219 -0.00458 -0.00681 -1.71006 D61 -0.01634 -0.00040 -0.00251 -0.01594 -0.01857 -0.03491 D62 -2.47798 0.00094 -0.00582 0.00029 -0.00561 -2.48359 D63 2.51599 -0.00086 0.00144 -0.01812 -0.01668 2.49931 D64 0.05435 0.00048 -0.00186 -0.00189 -0.00372 0.05063 D65 -0.72208 -0.00005 -0.00137 -0.00583 -0.00722 -0.72931 D66 -2.87611 -0.00001 -0.00485 -0.00472 -0.00962 -2.88573 D67 1.42449 -0.00031 -0.00294 -0.00971 -0.01267 1.41182 D68 1.38256 0.00010 -0.00126 -0.00365 -0.00489 1.37767 D69 -0.77148 0.00014 -0.00474 -0.00254 -0.00728 -0.77876 D70 -2.75406 -0.00016 -0.00282 -0.00752 -0.01033 -2.76439 D71 -2.89111 0.00018 -0.00172 0.00219 0.00047 -2.89063 D72 1.23805 0.00022 -0.00520 0.00330 -0.00192 1.23613 D73 -0.74454 -0.00007 -0.00329 -0.00168 -0.00497 -0.74951 D74 0.00983 0.00014 0.00156 0.00095 0.00246 0.01229 D75 -2.13543 0.00025 -0.00274 0.00675 0.00398 -2.13145 D76 2.14697 -0.00013 -0.00072 -0.00201 -0.00277 2.14420 D77 2.14698 -0.00005 0.00535 -0.00212 0.00321 2.15018 D78 0.00172 0.00005 0.00104 0.00367 0.00473 0.00645 D79 -1.99906 -0.00033 0.00306 -0.00509 -0.00202 -2.00108 D80 -2.13474 0.00033 0.00326 0.00557 0.00879 -2.12595 D81 2.00319 0.00044 -0.00105 0.01136 0.01031 2.01350 D82 0.00240 0.00006 0.00097 0.00260 0.00356 0.00596 D83 0.71118 0.00008 0.00062 0.00518 0.00578 0.71696 D84 -1.40238 0.00004 0.00014 0.01121 0.01135 -1.39103 D85 2.87186 -0.00014 0.00087 0.00421 0.00508 2.87694 D86 2.87257 -0.00001 0.00447 0.00110 0.00554 2.87812 D87 0.75901 -0.00005 0.00399 0.00713 0.01112 0.77013 D88 -1.24994 -0.00023 0.00472 0.00012 0.00485 -1.24509 D89 -1.43129 0.00037 0.00229 0.00831 0.01057 -1.42072 D90 2.73833 0.00033 0.00181 0.01434 0.01615 2.75448 D91 0.72938 0.00015 0.00254 0.00733 0.00988 0.73926 Item Value Threshold Converged? Maximum Force 0.012309 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.168063 0.001800 NO RMS Displacement 0.030902 0.001200 NO Predicted change in Energy=-1.982940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.326099 0.597743 -0.050196 2 6 0 -6.345189 -0.673498 -0.438855 3 6 0 -5.129494 -1.551039 -0.541534 4 6 0 -3.838805 -0.960718 0.014496 5 6 0 -3.822863 0.491959 0.485571 6 6 0 -5.119474 1.301613 0.501807 7 6 0 -2.596497 -1.423972 -0.749739 8 6 0 -1.254289 -0.930082 -0.180739 9 6 0 -1.245949 0.558040 0.280850 10 6 0 -2.583955 1.302585 0.113840 11 6 0 -3.665959 -0.643043 1.477305 12 17 0 -4.922025 -1.022235 2.687936 13 1 0 -7.251690 1.171732 -0.054721 14 1 0 -7.281428 -1.117146 -0.774183 15 1 0 -5.318913 -2.539421 -0.098047 16 1 0 -4.961210 -1.749212 -1.613778 17 1 0 -4.951379 2.245574 -0.034505 18 1 0 -5.345712 1.599240 1.539685 19 1 0 -2.706901 -1.074441 -1.787040 20 1 0 -2.583774 -2.521935 -0.802968 21 1 0 -0.479431 -1.095370 -0.938713 22 1 0 -0.970675 -1.570334 0.664012 23 1 0 -0.471411 1.116836 -0.257760 24 1 0 -0.952429 0.604037 1.337106 25 1 0 -2.708882 1.619421 -0.932522 26 1 0 -2.551639 2.228666 0.705065 27 1 0 -2.692187 -0.808218 1.922617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329463 0.000000 3 C 2.508095 1.502842 0.000000 4 C 2.935919 2.563198 1.524312 0.000000 5 C 2.562114 2.928306 2.633642 1.527231 0.000000 6 C 1.502027 2.507645 3.037480 2.644943 1.528726 7 C 4.299608 3.835694 2.544714 1.530355 2.588582 8 C 5.298542 5.103892 3.941189 2.592060 3.010605 9 C 5.091081 5.294989 4.495159 3.016699 2.585878 10 C 3.811477 4.284537 3.879750 2.589799 1.526497 11 C 3.308951 3.294066 2.653696 1.506852 1.515382 12 Cl 3.477517 3.453091 3.279048 2.885210 2.889870 13 H 1.089129 2.091453 3.486286 4.024913 3.537070 14 H 2.092285 1.088950 2.207534 3.535270 4.017196 15 H 3.295226 2.156632 1.099754 2.166954 3.430458 16 H 3.133035 2.110214 1.103313 2.129036 3.275049 17 H 2.146031 3.259936 3.834459 3.394191 2.149231 18 H 2.119405 3.174729 3.781862 3.339215 2.157845 19 H 4.348727 3.900705 2.765392 2.130651 2.977204 20 H 4.929915 4.206845 2.737093 2.163504 3.504174 21 H 6.151392 5.902114 4.689187 3.494586 3.965695 22 H 5.821617 5.559319 4.330068 3.003277 3.524184 23 H 5.881320 6.143237 5.375484 3.966068 3.489305 24 H 5.549864 5.819622 5.061770 3.539622 2.996176 25 H 3.860904 4.327113 4.007998 2.971647 2.126761 26 H 4.180536 4.911429 4.741890 3.507970 2.163410 27 H 4.367384 4.351911 3.544615 2.231349 2.243655 6 7 8 9 10 6 C 0.000000 7 C 3.919259 0.000000 8 C 4.515084 1.539224 0.000000 9 C 3.950433 2.610453 1.558089 0.000000 10 C 2.565029 2.860077 2.615261 1.540293 0.000000 11 C 2.616483 2.591008 2.940689 2.954751 2.610601 12 Cl 3.196625 4.169782 4.657260 4.669568 4.182981 13 H 2.207474 5.375086 6.356282 6.046335 4.672611 14 H 3.486057 4.695030 6.059172 6.351878 5.358166 15 H 3.892704 3.013383 4.372411 5.130971 4.720795 16 H 3.715950 2.538545 4.057812 4.766151 4.236682 17 H 1.098613 4.418439 4.875926 4.083802 2.552633 18 H 1.103157 4.683957 5.108529 4.413255 3.122233 19 H 4.087170 1.100161 2.170512 3.012564 3.046098 20 H 4.769878 1.099326 2.165339 3.528552 3.932874 21 H 5.417621 2.150735 1.096472 2.192863 3.359625 22 H 5.048457 2.159494 1.097253 2.180037 3.340513 23 H 4.713340 3.348692 2.192876 1.096478 2.153005 24 H 4.306809 3.342261 2.179104 1.097245 2.155511 25 H 2.822986 3.050948 3.030014 2.176919 1.100393 26 H 2.737612 3.931951 3.527812 2.162355 1.099189 27 H 3.515936 2.744048 2.550786 2.579470 2.781884 11 12 13 14 15 11 C 0.000000 12 Cl 1.785250 0.000000 13 H 4.300928 4.214618 0.000000 14 H 4.285509 4.190711 2.399474 0.000000 15 H 2.968205 3.197042 4.184515 2.516244 0.000000 16 H 3.529317 4.362886 4.026025 2.547123 1.746374 17 H 3.504566 4.253366 2.538696 4.157420 4.799510 18 H 2.802373 2.893116 2.521437 4.059523 4.450999 19 H 3.429555 4.993487 5.357363 4.685510 3.438237 20 H 3.146586 4.461270 5.999375 4.903286 2.824572 21 H 4.024388 5.735379 7.196158 6.804021 5.119823 22 H 2.964097 4.473237 6.891057 6.488404 4.519628 23 H 4.038906 5.749845 6.783541 7.185659 6.073879 24 H 2.989667 4.497466 6.476122 6.890300 5.568409 25 H 3.441221 4.998406 4.648447 5.331233 4.980419 26 H 3.175653 4.485406 4.876974 5.979426 5.571127 27 H 1.083429 2.367213 5.349686 5.331913 3.738963 16 17 18 19 20 16 H 0.000000 17 H 4.295640 0.000000 18 H 4.615658 1.746803 0.000000 19 H 2.359502 4.373964 5.017867 0.000000 20 H 2.628064 5.378219 5.486384 1.754651 0.000000 21 H 4.579254 5.654894 6.089669 2.383636 2.545933 22 H 4.598336 5.558335 5.473020 3.044347 2.379005 23 H 5.496482 4.625366 5.217503 3.483935 4.242639 24 H 5.505981 4.535148 4.509147 3.956735 4.124670 25 H 4.109109 2.495455 3.614565 2.826145 4.145271 26 H 5.196786 2.511176 2.983222 4.140678 4.984317 27 H 4.305814 4.273163 3.603288 3.719227 3.221396 21 22 23 24 25 21 H 0.000000 22 H 1.742309 0.000000 23 H 2.314652 2.884408 0.000000 24 H 2.879421 2.276242 1.742969 0.000000 25 H 3.512917 3.967974 2.390434 3.044231 0.000000 26 H 4.247973 4.115037 2.547656 2.365665 1.754308 27 H 3.628492 2.264622 3.659470 2.316041 3.747736 26 27 26 H 0.000000 27 H 3.274882 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151186 -1.301314 0.708923 2 6 0 2.157635 -1.325782 -0.620300 3 6 0 0.999513 -0.914636 -1.485313 4 6 0 -0.172564 -0.266817 -0.757237 5 6 0 -0.168416 -0.214919 0.769107 6 6 0 1.053832 -0.706648 1.544551 7 6 0 -1.522080 -0.581540 -1.406655 8 6 0 -2.736186 0.115953 -0.767390 9 6 0 -2.728656 0.147690 0.790357 10 6 0 -1.501776 -0.507279 1.452386 11 6 0 -0.044527 1.055944 -0.046946 12 17 0 1.461644 2.013647 -0.083975 13 1 0 3.020453 -1.666355 1.254195 14 1 0 3.023317 -1.727815 -1.144490 15 1 0 1.335007 -0.273916 -2.313794 16 1 0 0.616103 -1.828099 -1.970989 17 1 0 0.721673 -1.427044 2.304584 18 1 0 1.480778 0.134851 2.115998 19 1 0 -1.657004 -1.672304 -1.357834 20 1 0 -1.484284 -0.331594 -2.476523 21 1 0 -3.645315 -0.377307 -1.131299 22 1 0 -2.795208 1.143445 -1.147839 23 1 0 -3.630977 -0.336004 1.182940 24 1 0 -2.790406 1.189890 1.127924 25 1 0 -1.622650 -1.600913 1.467200 26 1 0 -1.458206 -0.196757 2.505901 27 1 0 -0.888986 1.734019 -0.077303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1728972 0.7117516 0.6598565 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.8391606370 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.355458459 A.U. after 11 cycles Convg = 0.8633D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001508038 0.003209065 0.003924040 2 6 -0.000175369 -0.002944282 -0.004328998 3 6 0.000546070 -0.000756157 -0.000251616 4 6 0.000489756 0.001653742 -0.004430252 5 6 -0.001074256 -0.000605614 0.002184870 6 6 0.000534100 -0.000254214 0.001606132 7 6 0.000114745 0.000149820 -0.000471929 8 6 0.001130564 -0.000959624 -0.000063084 9 6 0.001277734 0.001048334 0.000574337 10 6 0.000498390 0.000703373 0.000221894 11 6 0.000706240 -0.000278830 -0.000678804 12 17 -0.000519370 -0.000352038 0.001188890 13 1 -0.000070249 0.000061949 0.000305197 14 1 0.000019721 -0.000007506 -0.000393943 15 1 -0.000549193 0.000431569 0.001734949 16 1 -0.000023470 -0.000806366 0.001191212 17 1 -0.000421475 -0.000380411 -0.001967839 18 1 0.000978426 0.000575205 -0.000988758 19 1 0.000129708 0.000233445 0.000146177 20 1 -0.000070404 0.000221470 0.000127950 21 1 -0.000304125 0.000314778 0.000089151 22 1 -0.000311151 0.000297194 -0.000189737 23 1 -0.000382199 -0.000268165 -0.000131333 24 1 -0.000185291 -0.000278584 -0.000324076 25 1 0.000318789 -0.000308182 -0.000003084 26 1 -0.000193780 -0.000271903 -0.000020273 27 1 -0.000955876 -0.000428070 0.000948928 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430252 RMS 0.001180900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003998131 RMS 0.000528176 Search for a local minimum. Step number 8 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.22D+00 RLast= 4.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00406 0.00586 0.00750 0.00798 0.01211 Eigenvalues --- 0.01811 0.02156 0.02287 0.02421 0.02610 Eigenvalues --- 0.02960 0.03131 0.03414 0.03839 0.03897 Eigenvalues --- 0.03957 0.04523 0.04766 0.04960 0.05319 Eigenvalues --- 0.05354 0.05752 0.05869 0.07326 0.07750 Eigenvalues --- 0.08747 0.08789 0.08847 0.08881 0.09340 Eigenvalues --- 0.09680 0.09856 0.09954 0.10117 0.10794 Eigenvalues --- 0.10996 0.11933 0.12546 0.15511 0.15974 Eigenvalues --- 0.16059 0.16472 0.17821 0.20165 0.21526 Eigenvalues --- 0.21725 0.21962 0.24230 0.24335 0.28090 Eigenvalues --- 0.28424 0.29611 0.30019 0.30442 0.31002 Eigenvalues --- 0.31926 0.32197 0.32247 0.32273 0.32283 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32284 Eigenvalues --- 0.32285 0.32286 0.32347 0.32492 0.32738 Eigenvalues --- 0.33677 0.33694 0.34286 0.35556 0.63656 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.19348845D-04. Quartic linear search produced a step of 0.83353. Iteration 1 RMS(Cart)= 0.03814654 RMS(Int)= 0.00131612 Iteration 2 RMS(Cart)= 0.00135728 RMS(Int)= 0.00033192 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00033192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51232 0.00400 0.01059 -0.00464 0.00586 2.51819 R2 2.83842 0.00051 0.00341 -0.00131 0.00201 2.84043 R3 2.05816 0.00009 0.00095 -0.00055 0.00039 2.05855 R4 2.83996 0.00055 0.00036 -0.00012 0.00024 2.84020 R5 2.05782 0.00011 0.00123 -0.00064 0.00059 2.05840 R6 2.88053 0.00043 0.00516 -0.00411 0.00114 2.88167 R7 2.07823 0.00041 0.00121 0.00188 0.00309 2.08132 R8 2.08496 -0.00102 -0.00294 -0.00238 -0.00532 2.07964 R9 2.88605 -0.00010 0.00377 -0.00606 -0.00259 2.88346 R10 2.89195 0.00064 0.00395 -0.00237 0.00165 2.89360 R11 2.84754 0.00110 0.00643 0.00135 0.00767 2.85521 R12 2.88887 0.00003 0.00201 -0.00336 -0.00135 2.88752 R13 2.88466 0.00115 0.00297 0.00086 0.00376 2.88842 R14 2.86366 0.00055 -0.00342 0.00140 -0.00153 2.86212 R15 2.07608 0.00057 0.00217 0.00197 0.00413 2.08021 R16 2.08466 -0.00097 -0.00210 -0.00274 -0.00484 2.07983 R17 2.90871 0.00046 0.00239 -0.00012 0.00235 2.91106 R18 2.07900 -0.00007 -0.00067 0.00049 -0.00018 2.07883 R19 2.07743 -0.00023 -0.00013 -0.00039 -0.00052 2.07690 R20 2.94436 0.00026 0.00304 -0.00073 0.00229 2.94666 R21 2.07203 -0.00032 -0.00048 -0.00038 -0.00086 2.07117 R22 2.07351 -0.00041 0.00037 -0.00134 -0.00096 2.07254 R23 2.91073 0.00041 0.00200 -0.00115 0.00075 2.91148 R24 2.07204 -0.00034 -0.00032 -0.00062 -0.00094 2.07110 R25 2.07349 -0.00038 0.00039 -0.00121 -0.00082 2.07268 R26 2.07944 -0.00012 -0.00082 0.00038 -0.00044 2.07900 R27 2.07717 -0.00025 -0.00015 -0.00047 -0.00062 2.07654 R28 3.37363 0.00124 -0.00311 0.00334 0.00023 3.37386 R29 2.04738 -0.00040 0.00026 -0.00121 -0.00095 2.04644 A1 2.17373 -0.00086 0.00571 -0.00065 0.00359 2.17733 A2 2.08348 0.00059 -0.00256 0.00101 -0.00121 2.08227 A3 2.02335 0.00030 -0.00366 0.00297 -0.00033 2.02302 A4 2.17330 -0.00073 0.00456 -0.00095 0.00222 2.17552 A5 2.08511 0.00048 -0.00139 -0.00020 -0.00129 2.08382 A6 2.02256 0.00028 -0.00323 0.00383 0.00092 2.02348 A7 2.01960 0.00063 -0.00671 0.00260 -0.00608 2.01352 A8 1.93682 -0.00051 -0.01992 -0.00401 -0.02455 1.91227 A9 1.86990 0.00004 0.02403 0.00096 0.02522 1.89512 A10 1.92495 -0.00023 -0.01575 -0.00103 -0.01763 1.90731 A11 1.87016 -0.00024 0.01898 -0.00194 0.01730 1.88746 A12 1.83045 0.00031 0.00536 0.00376 0.00960 1.84005 A13 2.08256 0.00012 0.00981 0.00434 0.01373 2.09629 A14 1.96922 0.00040 0.00851 0.00483 0.01306 1.98228 A15 2.13280 -0.00097 -0.01322 -0.01678 -0.03002 2.10278 A16 2.01916 -0.00026 -0.00237 0.00016 -0.00251 2.01665 A17 2.04372 0.00047 -0.00358 0.00496 0.00115 2.04487 A18 2.09231 0.00017 -0.00080 -0.00483 -0.00610 2.08622 A19 2.02469 -0.00035 -0.00111 -0.00033 -0.00114 2.02356 A20 1.99293 0.00012 -0.00144 -0.00235 -0.00387 1.98906 A21 2.06866 -0.00062 0.00376 0.01079 0.01465 2.08332 A22 2.06357 0.00040 -0.00111 -0.00310 -0.00419 2.05939 A23 2.01447 0.00079 -0.00256 0.00641 0.00196 2.01643 A24 1.92427 -0.00088 -0.02041 -0.00994 -0.03055 1.89371 A25 1.88330 0.00023 0.02429 0.00171 0.02640 1.90970 A26 1.89664 0.00014 -0.01371 0.00177 -0.01227 1.88438 A27 1.90374 -0.00066 0.00975 -0.00320 0.00652 1.91027 A28 1.83262 0.00035 0.00507 0.00302 0.00844 1.84106 A29 2.01101 0.00069 -0.00074 0.00178 0.00107 2.01208 A30 1.86838 -0.00020 0.00067 -0.00192 -0.00123 1.86715 A31 1.91337 -0.00025 -0.00234 0.00083 -0.00156 1.91181 A32 1.91146 -0.00029 0.00209 -0.00162 0.00049 1.91194 A33 1.90528 -0.00019 -0.00341 0.00083 -0.00263 1.90265 A34 1.84712 0.00020 0.00436 -0.00013 0.00424 1.85137 A35 2.00495 -0.00016 -0.00025 -0.00003 -0.00023 2.00472 A36 1.88843 0.00008 -0.00058 0.00052 -0.00004 1.88839 A37 1.89944 0.00001 -0.00295 0.00026 -0.00275 1.89669 A38 1.92302 -0.00005 0.00200 -0.00308 -0.00112 1.92190 A39 1.90481 0.00003 -0.00158 0.00051 -0.00108 1.90373 A40 1.83546 0.00012 0.00370 0.00204 0.00575 1.84121 A41 2.00965 -0.00042 -0.00244 -0.00224 -0.00484 2.00481 A42 1.92303 0.00007 0.00146 -0.00301 -0.00151 1.92152 A43 1.90356 -0.00002 -0.00087 0.00043 -0.00041 1.90315 A44 1.89021 0.00009 -0.00047 -0.00113 -0.00160 1.88862 A45 1.89282 0.00025 -0.00149 0.00409 0.00267 1.89549 A46 1.83645 0.00009 0.00443 0.00237 0.00679 1.84324 A47 2.00636 0.00068 -0.00070 0.00255 0.00180 2.00816 A48 1.86745 -0.00003 -0.00282 0.00226 -0.00057 1.86688 A49 1.91802 -0.00038 -0.00001 -0.00170 -0.00169 1.91632 A50 1.91867 -0.00046 -0.00061 -0.00540 -0.00604 1.91263 A51 1.90011 -0.00007 -0.00007 0.00232 0.00231 1.90242 A52 1.84649 0.00021 0.00468 -0.00034 0.00433 1.85083 A53 2.13273 0.00069 0.01164 -0.00567 0.00574 2.13848 A54 2.06005 0.00017 -0.00555 0.01003 0.00478 2.06482 A55 2.12944 0.00067 0.00279 0.00251 0.00518 2.13462 A56 2.06717 0.00025 -0.00827 0.01260 0.00448 2.07165 A57 1.89786 -0.00095 -0.00084 -0.01061 -0.01149 1.88637 D1 -0.13512 0.00081 0.05980 0.04159 0.10180 -0.03331 D2 3.08103 0.00025 0.06082 -0.00365 0.05758 3.13861 D3 3.08746 0.00036 0.06840 -0.01003 0.05858 -3.13714 D4 0.02042 -0.00020 0.06942 -0.05527 0.01436 0.03478 D5 0.09202 -0.00065 -0.04930 -0.03756 -0.08685 0.00517 D6 2.24895 -0.00059 -0.08742 -0.03843 -0.12574 2.12321 D7 -2.04191 -0.00050 -0.07825 -0.03908 -0.11770 -2.15961 D8 -3.12804 -0.00020 -0.05761 0.01238 -0.04499 3.11016 D9 -0.97111 -0.00014 -0.09572 0.01151 -0.08388 -1.05499 D10 1.02121 -0.00005 -0.08656 0.01086 -0.07584 0.94537 D11 0.14060 -0.00065 -0.05003 -0.03879 -0.08867 0.05193 D12 2.35091 -0.00089 -0.09701 -0.04160 -0.13823 2.21268 D13 -1.94348 -0.00076 -0.08700 -0.03864 -0.12573 -2.06921 D14 -3.07314 -0.00009 -0.05096 0.00484 -0.04591 -3.11905 D15 -0.86282 -0.00034 -0.09794 0.00203 -0.09548 -0.95830 D16 1.12597 -0.00021 -0.08793 0.00498 -0.08297 1.04300 D17 -0.11292 0.00046 0.03219 0.03579 0.06850 -0.04442 D18 -2.57182 0.00019 0.01182 0.02280 0.03439 -2.53744 D19 1.12626 0.00019 0.02787 0.03342 0.06087 1.18713 D20 -2.32921 0.00085 0.08089 0.04010 0.12143 -2.20777 D21 1.49507 0.00058 0.06053 0.02711 0.08732 1.58239 D22 -1.09003 0.00057 0.07657 0.03773 0.11380 -0.97622 D23 1.97102 0.00073 0.07197 0.03723 0.10982 2.08084 D24 -0.48789 0.00046 0.05160 0.02424 0.07571 -0.41218 D25 -3.07299 0.00046 0.06765 0.03486 0.10219 -2.97079 D26 0.08631 -0.00053 -0.02707 -0.03756 -0.06499 0.02132 D27 -2.42197 -0.00047 -0.02107 -0.02462 -0.04602 -2.46800 D28 2.52657 0.00000 -0.00172 -0.02242 -0.02428 2.50229 D29 0.01828 0.00007 0.00428 -0.00948 -0.00531 0.01297 D30 -3.07843 0.00031 0.02679 0.01828 0.04524 -3.03319 D31 1.07445 0.00038 0.02409 0.02063 0.04483 1.11928 D32 -0.92137 0.00037 0.01979 0.02138 0.04129 -0.88009 D33 0.71971 -0.00010 0.00216 0.00416 0.00640 0.72611 D34 -1.41059 -0.00003 -0.00054 0.00650 0.00599 -1.40460 D35 2.87676 -0.00004 -0.00484 0.00725 0.00245 2.87922 D36 -0.46284 -0.00018 0.00813 0.00077 0.00881 -0.45403 D37 -2.59314 -0.00011 0.00543 0.00311 0.00840 -2.58474 D38 1.69422 -0.00012 0.00113 0.00386 0.00486 1.69908 D39 0.06460 -0.00015 -0.01633 -0.00926 -0.02524 0.03936 D40 2.50696 -0.00064 -0.00864 -0.02292 -0.03114 2.47583 D41 -2.49838 -0.00011 -0.00287 0.00222 -0.00087 -2.49925 D42 -0.05602 -0.00060 0.00483 -0.01144 -0.00676 -0.06278 D43 -0.06741 0.00048 0.03257 0.03534 0.06746 0.00004 D44 -2.23882 0.00097 0.07363 0.04242 0.11580 -2.12301 D45 2.05555 0.00083 0.06966 0.03959 0.10898 2.16453 D46 2.45168 0.00026 0.02678 0.02333 0.04980 2.50147 D47 0.28027 0.00074 0.06784 0.03041 0.09815 0.37842 D48 -1.70854 0.00060 0.06387 0.02759 0.09132 -1.61723 D49 -1.27372 0.00025 0.02831 0.03090 0.05915 -1.21457 D50 2.83806 0.00073 0.06937 0.03798 0.10750 2.94556 D51 0.84925 0.00059 0.06541 0.03515 0.10067 0.94992 D52 -0.73901 -0.00011 -0.00846 0.00534 -0.00312 -0.74214 D53 1.39680 -0.00027 -0.01182 0.00177 -0.01011 1.38669 D54 -2.88947 -0.00022 -0.00784 0.00173 -0.00617 -2.89564 D55 3.00001 -0.00008 -0.00303 0.01850 0.01567 3.01568 D56 -1.14736 -0.00023 -0.00639 0.01493 0.00868 -1.13868 D57 0.84955 -0.00019 -0.00241 0.01489 0.01263 0.86217 D58 0.44040 0.00029 -0.00630 0.00601 -0.00026 0.44014 D59 2.57622 0.00014 -0.00966 0.00244 -0.00725 2.56897 D60 -1.71006 0.00018 -0.00568 0.00240 -0.00331 -1.71337 D61 -0.03491 0.00015 -0.01548 -0.00079 -0.01648 -0.05140 D62 -2.48359 0.00056 -0.00468 -0.00427 -0.00924 -2.49283 D63 2.49931 0.00003 -0.01390 0.00759 -0.00630 2.49300 D64 0.05063 0.00044 -0.00310 0.00411 0.00094 0.05157 D65 -0.72931 0.00001 -0.00602 0.00543 -0.00064 -0.72995 D66 -2.88573 0.00013 -0.00802 0.00907 0.00101 -2.88472 D67 1.41182 -0.00006 -0.01056 0.00628 -0.00432 1.40750 D68 1.37767 0.00001 -0.00408 0.00294 -0.00114 1.37653 D69 -0.77876 0.00013 -0.00607 0.00658 0.00051 -0.77825 D70 -2.76439 -0.00005 -0.00861 0.00379 -0.00482 -2.76921 D71 -2.89063 -0.00001 0.00039 0.00236 0.00274 -2.88790 D72 1.23613 0.00011 -0.00160 0.00600 0.00439 1.24051 D73 -0.74951 -0.00008 -0.00414 0.00320 -0.00094 -0.75044 D74 0.01229 -0.00005 0.00205 -0.00865 -0.00667 0.00562 D75 -2.13145 0.00009 0.00332 -0.00311 0.00019 -2.13126 D76 2.14420 -0.00004 -0.00231 -0.00454 -0.00689 2.13731 D77 2.15018 -0.00010 0.00267 -0.01039 -0.00776 2.14242 D78 0.00645 0.00004 0.00394 -0.00485 -0.00090 0.00555 D79 -2.00108 -0.00010 -0.00169 -0.00628 -0.00798 -2.00906 D80 -2.12595 0.00003 0.00733 -0.00936 -0.00208 -2.12804 D81 2.01350 0.00017 0.00860 -0.00382 0.00478 2.01828 D82 0.00596 0.00004 0.00297 -0.00525 -0.00230 0.00366 D83 0.71696 0.00005 0.00481 0.00348 0.00827 0.72523 D84 -1.39103 -0.00005 0.00946 0.00284 0.01232 -1.37871 D85 2.87694 -0.00001 0.00424 0.00491 0.00916 2.88611 D86 2.87812 -0.00010 0.00462 -0.00295 0.00162 2.87974 D87 0.77013 -0.00019 0.00927 -0.00359 0.00567 0.77580 D88 -1.24509 -0.00016 0.00404 -0.00152 0.00252 -1.24257 D89 -1.42072 0.00018 0.00881 0.00133 0.01011 -1.41061 D90 2.75448 0.00008 0.01346 0.00069 0.01416 2.76864 D91 0.73926 0.00012 0.00823 0.00276 0.01101 0.75027 Item Value Threshold Converged? Maximum Force 0.003998 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.201162 0.001800 NO RMS Displacement 0.038119 0.001200 NO Predicted change in Energy=-9.236638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.332496 0.587759 -0.026775 2 6 0 -6.345090 -0.674556 -0.453550 3 6 0 -5.135327 -1.563218 -0.528825 4 6 0 -3.840576 -0.949729 -0.006703 5 6 0 -3.822691 0.493268 0.488966 6 6 0 -5.115753 1.307381 0.484075 7 6 0 -2.595808 -1.398730 -0.777166 8 6 0 -1.252625 -0.922643 -0.192154 9 6 0 -1.240703 0.555658 0.303738 10 6 0 -2.576366 1.305464 0.137841 11 6 0 -3.671425 -0.654594 1.465416 12 17 0 -4.924431 -1.050560 2.674025 13 1 0 -7.263821 1.152375 -0.004483 14 1 0 -7.279510 -1.111184 -0.803844 15 1 0 -5.334619 -2.503818 0.008403 16 1 0 -4.978098 -1.853366 -1.578679 17 1 0 -4.951943 2.201150 -0.137298 18 1 0 -5.313826 1.686724 1.498066 19 1 0 -2.702457 -1.024412 -1.806078 20 1 0 -2.585335 -2.495195 -0.851770 21 1 0 -0.476494 -1.071795 -0.951512 22 1 0 -0.978698 -1.582150 0.640228 23 1 0 -0.462473 1.122303 -0.220134 24 1 0 -0.957571 0.575451 1.363193 25 1 0 -2.689218 1.631061 -0.906955 26 1 0 -2.548459 2.223707 0.740786 27 1 0 -2.702444 -0.829569 1.916183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332567 0.000000 3 C 2.512363 1.502968 0.000000 4 C 2.928128 2.558902 1.524913 0.000000 5 C 2.563988 2.935072 2.643492 1.525860 0.000000 6 C 1.503093 2.513660 3.044124 2.638462 1.528009 7 C 4.297913 3.832267 2.556929 1.531229 2.586115 8 C 5.302240 5.105200 3.949564 2.594728 3.012303 9 C 5.102609 5.304873 4.511197 3.020249 2.589375 10 C 3.827624 4.298081 3.901546 2.589405 1.528489 11 C 3.294143 3.291097 2.635452 1.510912 1.514571 12 Cl 3.458476 3.455629 3.250468 2.893304 2.893392 13 H 1.089337 2.093659 3.489967 4.017145 3.538261 14 H 2.094535 1.089261 2.208504 3.533803 4.024328 15 H 3.248821 2.140245 1.101389 2.155825 3.391075 16 H 3.194039 2.127011 1.100500 2.140473 3.334189 17 H 2.126305 3.211006 3.789115 3.343685 2.141092 18 H 2.137885 3.232330 3.834355 3.374268 2.160116 19 H 4.352263 3.901347 2.800098 2.130409 2.970775 20 H 4.922035 4.196315 2.734106 2.162922 3.501362 21 H 6.156461 5.903066 4.703710 3.496371 3.965027 22 H 5.815200 5.551418 4.317940 3.001470 3.523995 23 H 5.897482 6.155353 5.398415 3.968684 3.491357 24 H 5.551754 5.821377 5.060364 3.537585 2.996655 25 H 3.890587 4.345900 4.041021 2.965899 2.127893 26 H 4.193377 4.923492 4.758634 3.506993 2.163677 27 H 4.354444 4.348395 3.526362 2.237695 2.245396 6 7 8 9 10 6 C 0.000000 7 C 3.906902 0.000000 8 C 4.511546 1.540467 0.000000 9 C 3.951407 2.612335 1.559303 0.000000 10 C 2.562882 2.854870 2.612594 1.540691 0.000000 11 C 2.626491 2.596125 2.944483 2.953407 2.608340 12 Cl 3.223719 4.177849 4.659774 4.665623 4.182880 13 H 2.208374 5.375455 6.362028 6.060448 4.692113 14 H 3.491423 4.692595 6.060779 6.361783 5.370895 15 H 3.846999 3.056047 4.382124 5.119352 4.704821 16 H 3.776801 2.554295 4.082627 4.828562 4.323536 17 H 1.100800 4.349705 4.842111 4.083559 2.553687 18 H 1.100596 4.699396 5.114586 4.392728 3.080464 19 H 4.062764 1.100067 2.171893 3.014079 3.036946 20 H 4.758894 1.099050 2.164284 3.528588 3.927393 21 H 5.407782 2.151459 1.096016 2.192777 3.353732 22 H 5.048662 2.158169 1.096743 2.179930 3.338152 23 H 4.709902 3.349181 2.192471 1.095980 2.151799 24 H 4.312660 3.341010 2.179552 1.096813 2.157523 25 H 2.815636 3.034008 3.015982 2.172664 1.100158 26 H 2.737983 3.927909 3.528325 2.164168 1.098859 27 H 3.527258 2.754895 2.560415 2.579829 2.781504 11 12 13 14 15 11 C 0.000000 12 Cl 1.785370 0.000000 13 H 4.281478 4.183309 0.000000 14 H 4.286758 4.200672 2.400609 0.000000 15 H 2.882487 3.063617 4.133973 2.526218 0.000000 16 H 3.522920 4.328148 4.091100 2.539232 1.751863 17 H 3.516204 4.298594 2.542115 4.102853 4.722752 18 H 2.860126 3.004535 2.519060 4.122013 4.447490 19 H 3.431959 5.000917 5.365649 4.686301 3.522678 20 H 3.152262 4.470969 5.992570 4.894186 2.880718 21 H 4.027801 5.738389 7.204971 6.804732 5.154949 22 H 2.965143 4.470763 6.884479 6.481310 4.496968 23 H 4.036807 5.745133 6.804833 7.197303 6.077729 24 H 2.981352 4.483098 6.478593 6.892582 5.520498 25 H 3.437600 5.001068 4.687279 5.348019 4.993320 26 H 3.173445 4.483690 4.892629 5.990844 5.536114 27 H 1.082927 2.358047 5.331344 5.331734 3.656648 16 17 18 19 20 16 H 0.000000 17 H 4.303180 0.000000 18 H 4.702266 1.752144 0.000000 19 H 2.432575 4.271915 5.008680 0.000000 20 H 2.581794 5.307255 5.518590 1.757164 0.000000 21 H 4.611793 5.603995 6.083555 2.384835 2.546218 22 H 4.581736 5.541171 5.496796 3.044147 2.375076 23 H 5.575942 4.618020 5.177491 3.484413 4.241674 24 H 5.542418 4.566111 4.497786 3.955814 4.121230 25 H 4.222726 2.457091 3.560308 2.803593 4.127932 26 H 5.282574 2.558959 2.917033 4.130436 4.980525 27 H 4.294278 4.296776 3.650462 3.727357 3.232582 21 22 23 24 25 21 H 0.000000 22 H 1.745367 0.000000 23 H 2.312829 2.884576 0.000000 24 H 2.881443 2.275603 1.746738 0.000000 25 H 3.493360 3.955298 2.385153 3.044090 0.000000 26 H 4.244673 4.118108 2.547115 2.373828 1.756728 27 H 3.638297 2.272826 3.659389 2.307479 3.744995 26 27 26 H 0.000000 27 H 3.275327 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157375 -1.299759 0.684181 2 6 0 2.160225 -1.314763 -0.648298 3 6 0 1.021727 -0.846512 -1.510549 4 6 0 -0.169418 -0.261918 -0.759028 5 6 0 -0.174419 -0.236757 0.766617 6 6 0 1.033082 -0.775126 1.532717 7 6 0 -1.517847 -0.563585 -1.418875 8 6 0 -2.734039 0.131740 -0.778222 9 6 0 -2.735448 0.145067 0.781023 10 6 0 -1.516441 -0.532419 1.435824 11 6 0 -0.040909 1.050107 -0.020835 12 17 0 1.462851 2.012497 -0.028315 13 1 0 3.033953 -1.656995 1.223301 14 1 0 3.025107 -1.713950 -1.176616 15 1 0 1.390531 -0.107294 -2.238971 16 1 0 0.664258 -1.696405 -2.111380 17 1 0 0.684029 -1.585964 2.190338 18 1 0 1.417034 0.005398 2.207012 19 1 0 -1.656275 -1.654313 -1.382836 20 1 0 -1.473412 -0.297493 -2.484301 21 1 0 -3.642415 -0.354568 -1.151862 22 1 0 -2.782102 1.164026 -1.145539 23 1 0 -3.641906 -0.339890 1.160920 24 1 0 -2.787961 1.183564 1.129973 25 1 0 -1.649060 -1.624448 1.420589 26 1 0 -1.474718 -0.246307 2.495961 27 1 0 -0.878856 1.735749 -0.042576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1748324 0.7101978 0.6593932 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5724990680 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.356484062 A.U. after 11 cycles Convg = 0.7495D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001106323 -0.000378530 0.002492405 2 6 -0.000145342 0.000277520 -0.002704584 3 6 -0.000165261 0.000051782 0.001870744 4 6 0.002046924 0.000062986 -0.001073547 5 6 -0.001776077 -0.000729340 0.000977048 6 6 0.001237927 -0.000234927 -0.001219936 7 6 -0.000562154 -0.000205884 0.000014186 8 6 -0.000046186 -0.000079514 0.000088430 9 6 -0.000022913 0.000057779 0.000105413 10 6 0.000236644 -0.000148070 0.000061658 11 6 0.001544327 0.000644894 -0.000917646 12 17 -0.001256246 -0.000294003 0.000656086 13 1 0.000341916 0.000329185 -0.000683608 14 1 -0.000009013 -0.000216786 0.000639381 15 1 -0.000077238 0.000052485 -0.000401949 16 1 -0.000043000 -0.000115480 0.000031199 17 1 -0.000129318 0.000123908 0.000332667 18 1 0.000024442 0.000318080 -0.000025270 19 1 0.000027189 -0.000110536 -0.000056110 20 1 -0.000019982 0.000172499 -0.000281993 21 1 -0.000066059 -0.000029939 0.000138986 22 1 0.000124789 0.000071468 -0.000221678 23 1 0.000008829 -0.000037036 0.000242091 24 1 0.000143339 0.000089731 -0.000284456 25 1 0.000031748 0.000170887 0.000055249 26 1 -0.000181015 -0.000042294 -0.000131131 27 1 -0.000161948 0.000199136 0.000296368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704584 RMS 0.000702757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001389426 RMS 0.000217811 Search for a local minimum. Step number 9 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.11D+00 RLast= 5.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00406 0.00521 0.00748 0.00800 0.01216 Eigenvalues --- 0.01805 0.02147 0.02256 0.02434 0.02610 Eigenvalues --- 0.02952 0.03128 0.03434 0.03845 0.03942 Eigenvalues --- 0.04033 0.04532 0.04778 0.04970 0.05327 Eigenvalues --- 0.05381 0.05783 0.05868 0.07307 0.07707 Eigenvalues --- 0.08728 0.08733 0.08856 0.08882 0.09379 Eigenvalues --- 0.09688 0.09898 0.09936 0.10070 0.10758 Eigenvalues --- 0.10924 0.11925 0.12524 0.15574 0.15996 Eigenvalues --- 0.16091 0.16473 0.17928 0.20121 0.21570 Eigenvalues --- 0.21671 0.21997 0.24186 0.24369 0.28078 Eigenvalues --- 0.28284 0.29619 0.30003 0.30458 0.31006 Eigenvalues --- 0.31949 0.32209 0.32268 0.32272 0.32283 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32285 Eigenvalues --- 0.32285 0.32291 0.32368 0.32492 0.32740 Eigenvalues --- 0.33669 0.33688 0.34305 0.35556 0.63600 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14102352D-04. Quartic linear search produced a step of 0.08629. Iteration 1 RMS(Cart)= 0.00685570 RMS(Int)= 0.00003979 Iteration 2 RMS(Cart)= 0.00003593 RMS(Int)= 0.00002926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51819 0.00044 0.00051 0.00077 0.00129 2.51947 R2 2.84043 0.00028 0.00017 0.00098 0.00116 2.84160 R3 2.05855 -0.00014 0.00003 -0.00045 -0.00041 2.05814 R4 2.84020 0.00034 0.00002 0.00136 0.00139 2.84159 R5 2.05840 -0.00011 0.00005 -0.00036 -0.00031 2.05810 R6 2.88167 0.00030 0.00010 0.00118 0.00127 2.88294 R7 2.08132 -0.00023 0.00027 -0.00083 -0.00056 2.08077 R8 2.07964 -0.00001 -0.00046 0.00019 -0.00027 2.07937 R9 2.88346 -0.00018 -0.00022 -0.00095 -0.00122 2.88224 R10 2.89360 -0.00030 0.00014 -0.00122 -0.00107 2.89253 R11 2.85521 0.00010 0.00066 0.00192 0.00258 2.85779 R12 2.88752 -0.00045 -0.00012 -0.00172 -0.00184 2.88568 R13 2.88842 0.00009 0.00032 0.00002 0.00034 2.88877 R14 2.86212 -0.00030 -0.00013 -0.00227 -0.00237 2.85975 R15 2.08021 -0.00011 0.00036 -0.00041 -0.00005 2.08016 R16 2.07983 0.00008 -0.00042 0.00048 0.00006 2.07988 R17 2.91106 0.00014 0.00020 0.00022 0.00043 2.91149 R18 2.07883 0.00001 -0.00002 0.00007 0.00005 2.07888 R19 2.07690 -0.00015 -0.00005 -0.00041 -0.00045 2.07645 R20 2.94666 0.00023 0.00020 0.00078 0.00099 2.94764 R21 2.07117 -0.00014 -0.00007 -0.00033 -0.00041 2.07076 R22 2.07254 -0.00018 -0.00008 -0.00041 -0.00049 2.07205 R23 2.91148 0.00011 0.00006 0.00021 0.00027 2.91176 R24 2.07110 -0.00013 -0.00008 -0.00029 -0.00037 2.07073 R25 2.07268 -0.00024 -0.00007 -0.00061 -0.00068 2.07200 R26 2.07900 0.00000 -0.00004 0.00001 -0.00002 2.07897 R27 2.07654 -0.00011 -0.00005 -0.00028 -0.00033 2.07621 R28 3.37386 0.00139 0.00002 0.00490 0.00492 3.37878 R29 2.04644 -0.00005 -0.00008 0.00005 -0.00003 2.04640 A1 2.17733 -0.00028 0.00031 -0.00136 -0.00123 2.17610 A2 2.08227 0.00033 -0.00010 0.00216 0.00198 2.08425 A3 2.02302 -0.00003 -0.00003 -0.00014 -0.00024 2.02279 A4 2.17552 -0.00034 0.00019 -0.00128 -0.00126 2.17426 A5 2.08382 0.00023 -0.00011 0.00121 0.00105 2.08487 A6 2.02348 0.00012 0.00008 0.00052 0.00055 2.02403 A7 2.01352 0.00045 -0.00052 0.00299 0.00231 2.01583 A8 1.91227 -0.00013 -0.00212 0.00062 -0.00150 1.91077 A9 1.89512 -0.00022 0.00218 -0.00260 -0.00040 1.89472 A10 1.90731 0.00012 -0.00152 0.00253 0.00100 1.90832 A11 1.88746 -0.00017 0.00149 -0.00156 -0.00005 1.88741 A12 1.84005 -0.00008 0.00083 -0.00257 -0.00173 1.83832 A13 2.09629 -0.00039 0.00118 -0.00296 -0.00184 2.09445 A14 1.98228 0.00004 0.00113 0.00121 0.00234 1.98462 A15 2.10278 -0.00039 -0.00259 -0.00425 -0.00684 2.09594 A16 2.01665 0.00037 -0.00022 0.00178 0.00155 2.01820 A17 2.04487 0.00043 0.00010 0.00420 0.00428 2.04915 A18 2.08622 0.00023 -0.00053 0.00169 0.00110 2.08732 A19 2.02356 -0.00016 -0.00010 -0.00064 -0.00072 2.02284 A20 1.98906 -0.00014 -0.00033 -0.00148 -0.00178 1.98728 A21 2.08332 0.00004 0.00126 0.00255 0.00380 2.08712 A22 2.05939 0.00005 -0.00036 -0.00205 -0.00242 2.05696 A23 2.01643 0.00035 0.00017 0.00145 0.00149 2.01792 A24 1.89371 -0.00003 -0.00264 0.00108 -0.00154 1.89217 A25 1.90970 -0.00016 0.00228 -0.00055 0.00175 1.91145 A26 1.88438 0.00003 -0.00106 0.00135 0.00030 1.88468 A27 1.91027 -0.00007 0.00056 -0.00020 0.00036 1.91063 A28 1.84106 -0.00016 0.00073 -0.00358 -0.00284 1.83822 A29 2.01208 -0.00021 0.00009 -0.00100 -0.00091 2.01117 A30 1.86715 0.00004 -0.00011 -0.00023 -0.00033 1.86682 A31 1.91181 0.00015 -0.00013 0.00173 0.00160 1.91341 A32 1.91194 0.00005 0.00004 -0.00015 -0.00011 1.91184 A33 1.90265 0.00010 -0.00023 0.00120 0.00097 1.90362 A34 1.85137 -0.00014 0.00037 -0.00167 -0.00131 1.85006 A35 2.00472 0.00005 -0.00002 0.00026 0.00024 2.00496 A36 1.88839 -0.00002 0.00000 -0.00023 -0.00023 1.88815 A37 1.89669 0.00003 -0.00024 0.00058 0.00034 1.89703 A38 1.92190 0.00001 -0.00010 0.00004 -0.00006 1.92185 A39 1.90373 -0.00002 -0.00009 0.00016 0.00007 1.90380 A40 1.84121 -0.00006 0.00050 -0.00090 -0.00040 1.84081 A41 2.00481 -0.00008 -0.00042 -0.00008 -0.00051 2.00430 A42 1.92152 0.00006 -0.00013 0.00029 0.00016 1.92169 A43 1.90315 0.00002 -0.00004 0.00040 0.00036 1.90352 A44 1.88862 0.00003 -0.00014 0.00017 0.00003 1.88864 A45 1.89549 0.00010 0.00023 0.00086 0.00110 1.89658 A46 1.84324 -0.00013 0.00059 -0.00179 -0.00121 1.84203 A47 2.00816 0.00001 0.00016 0.00024 0.00038 2.00853 A48 1.86688 0.00007 -0.00005 0.00055 0.00050 1.86739 A49 1.91632 -0.00013 -0.00015 -0.00133 -0.00147 1.91485 A50 1.91263 -0.00005 -0.00052 0.00011 -0.00041 1.91222 A51 1.90242 0.00017 0.00020 0.00139 0.00160 1.90401 A52 1.85083 -0.00008 0.00037 -0.00110 -0.00073 1.85010 A53 2.13848 -0.00019 0.00050 -0.00344 -0.00297 2.13551 A54 2.06482 0.00015 0.00041 0.00548 0.00592 2.07074 A55 2.13462 -0.00039 0.00045 -0.00215 -0.00172 2.13291 A56 2.07165 0.00026 0.00039 -0.00010 0.00031 2.07197 A57 1.88637 0.00013 -0.00099 0.00033 -0.00066 1.88570 D1 -0.03331 0.00040 0.00878 0.01498 0.02376 -0.00955 D2 3.13861 -0.00006 0.00497 -0.00376 0.00121 3.13982 D3 -3.13714 -0.00011 0.00505 -0.00714 -0.00211 -3.13925 D4 0.03478 -0.00057 0.00124 -0.02587 -0.02465 0.01012 D5 0.00517 -0.00031 -0.00749 -0.01115 -0.01865 -0.01348 D6 2.12321 -0.00005 -0.01085 -0.00757 -0.01842 2.10479 D7 -2.15961 -0.00035 -0.01016 -0.01152 -0.02169 -2.18130 D8 3.11016 0.00019 -0.00388 0.01034 0.00644 3.11660 D9 -1.05499 0.00044 -0.00724 0.01392 0.00668 -1.04832 D10 0.94537 0.00015 -0.00654 0.00997 0.00340 0.94877 D11 0.05193 -0.00041 -0.00765 -0.01337 -0.02103 0.03090 D12 2.21268 -0.00003 -0.01193 -0.00727 -0.01919 2.19349 D13 -2.06921 -0.00032 -0.01085 -0.01141 -0.02226 -2.09146 D14 -3.11905 0.00004 -0.00396 0.00479 0.00081 -3.11823 D15 -0.95830 0.00042 -0.00824 0.01090 0.00266 -0.95564 D16 1.04300 0.00013 -0.00716 0.00675 -0.00041 1.04259 D17 -0.04442 0.00038 0.00591 0.00944 0.01539 -0.02903 D18 -2.53744 0.00021 0.00297 0.00864 0.01161 -2.52583 D19 1.18713 -0.00006 0.00525 0.00512 0.01035 1.19749 D20 -2.20777 0.00014 0.01048 0.00435 0.01486 -2.19291 D21 1.58239 -0.00003 0.00753 0.00356 0.01108 1.59348 D22 -0.97622 -0.00031 0.00982 0.00004 0.00983 -0.96639 D23 2.08084 0.00027 0.00948 0.00691 0.01641 2.09725 D24 -0.41218 0.00010 0.00653 0.00611 0.01263 -0.39954 D25 -2.97079 -0.00018 0.00882 0.00259 0.01138 -2.95942 D26 0.02132 -0.00037 -0.00561 -0.00741 -0.01302 0.00831 D27 -2.46800 -0.00019 -0.00397 -0.00617 -0.01016 -2.47815 D28 2.50229 -0.00032 -0.00210 -0.00684 -0.00893 2.49336 D29 0.01297 -0.00014 -0.00046 -0.00560 -0.00607 0.00690 D30 -3.03319 -0.00006 0.00390 0.00165 0.00555 -3.02765 D31 1.11928 -0.00002 0.00387 0.00266 0.00653 1.12581 D32 -0.88009 0.00004 0.00356 0.00388 0.00744 -0.87264 D33 0.72611 0.00006 0.00055 0.00272 0.00328 0.72939 D34 -1.40460 0.00010 0.00052 0.00374 0.00426 -1.40034 D35 2.87922 0.00017 0.00021 0.00496 0.00518 2.88439 D36 -0.45403 -0.00008 0.00076 0.00208 0.00283 -0.45120 D37 -2.58474 -0.00004 0.00072 0.00310 0.00381 -2.58092 D38 1.69908 0.00002 0.00042 0.00432 0.00473 1.70381 D39 0.03936 -0.00007 -0.00218 0.00078 -0.00137 0.03800 D40 2.47583 0.00012 -0.00269 0.00486 0.00221 2.47804 D41 -2.49925 -0.00022 -0.00007 -0.00177 -0.00187 -2.50111 D42 -0.06278 -0.00003 -0.00058 0.00230 0.00171 -0.06107 D43 0.00004 0.00029 0.00582 0.00724 0.01304 0.01309 D44 -2.12301 0.00007 0.00999 0.00383 0.01381 -2.10921 D45 2.16453 0.00029 0.00940 0.00743 0.01681 2.18134 D46 2.50147 0.00011 0.00430 0.00630 0.01059 2.51206 D47 0.37842 -0.00011 0.00847 0.00288 0.01135 0.38977 D48 -1.61723 0.00010 0.00788 0.00648 0.01435 -1.60288 D49 -1.21457 0.00003 0.00510 0.00387 0.00898 -1.20559 D50 2.94556 -0.00019 0.00928 0.00045 0.00974 2.95531 D51 0.94992 0.00002 0.00869 0.00406 0.01275 0.96266 D52 -0.74214 0.00003 -0.00027 0.00342 0.00315 -0.73899 D53 1.38669 0.00002 -0.00087 0.00412 0.00324 1.38993 D54 -2.89564 -0.00010 -0.00053 0.00246 0.00192 -2.89372 D55 3.01568 0.00006 0.00135 0.00342 0.00479 3.02047 D56 -1.13868 0.00005 0.00075 0.00412 0.00488 -1.13379 D57 0.86217 -0.00007 0.00109 0.00246 0.00356 0.86574 D58 0.44014 0.00014 -0.00002 0.00420 0.00418 0.44432 D59 2.56897 0.00013 -0.00063 0.00490 0.00428 2.57324 D60 -1.71337 0.00001 -0.00029 0.00324 0.00296 -1.71041 D61 -0.05140 0.00043 -0.00142 0.00517 0.00372 -0.04767 D62 -2.49283 0.00037 -0.00080 0.00810 0.00727 -2.48556 D63 2.49300 0.00028 -0.00054 0.00291 0.00237 2.49538 D64 0.05157 0.00023 0.00008 0.00584 0.00592 0.05749 D65 -0.72995 0.00008 -0.00006 0.00286 0.00280 -0.72715 D66 -2.88472 0.00005 0.00009 0.00280 0.00289 -2.88183 D67 1.40750 0.00012 -0.00037 0.00369 0.00331 1.41082 D68 1.37653 0.00003 -0.00010 0.00176 0.00166 1.37818 D69 -0.77825 0.00000 0.00004 0.00170 0.00175 -0.77650 D70 -2.76921 0.00007 -0.00042 0.00259 0.00217 -2.76704 D71 -2.88790 -0.00005 0.00024 0.00034 0.00058 -2.88732 D72 1.24051 -0.00008 0.00038 0.00029 0.00067 1.24118 D73 -0.75044 -0.00001 -0.00008 0.00117 0.00109 -0.74936 D74 0.00562 -0.00001 -0.00058 -0.00416 -0.00473 0.00088 D75 -2.13126 -0.00004 0.00002 -0.00455 -0.00453 -2.13578 D76 2.13731 0.00007 -0.00059 -0.00278 -0.00338 2.13394 D77 2.14242 0.00000 -0.00067 -0.00424 -0.00491 2.13751 D78 0.00555 -0.00002 -0.00008 -0.00463 -0.00471 0.00084 D79 -2.00906 0.00009 -0.00069 -0.00287 -0.00356 -2.01262 D80 -2.12804 -0.00008 -0.00018 -0.00521 -0.00539 -2.13343 D81 2.01828 -0.00011 0.00041 -0.00560 -0.00519 2.01308 D82 0.00366 0.00000 -0.00020 -0.00384 -0.00404 -0.00038 D83 0.72523 0.00002 0.00071 0.00180 0.00251 0.72774 D84 -1.37871 -0.00004 0.00106 0.00084 0.00190 -1.37681 D85 2.88611 -0.00001 0.00079 0.00132 0.00210 2.88821 D86 2.87974 0.00006 0.00014 0.00225 0.00239 2.88213 D87 0.77580 0.00001 0.00049 0.00129 0.00178 0.77759 D88 -1.24257 0.00003 0.00022 0.00177 0.00199 -1.24058 D89 -1.41061 -0.00002 0.00087 0.00068 0.00155 -1.40906 D90 2.76864 -0.00008 0.00122 -0.00028 0.00094 2.76958 D91 0.75027 -0.00005 0.00095 0.00019 0.00114 0.75141 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.029625 0.001800 NO RMS Displacement 0.006853 0.001200 NO Predicted change in Energy=-6.404730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.334410 0.585720 -0.022774 2 6 0 -6.345475 -0.674726 -0.457175 3 6 0 -5.135761 -1.565485 -0.522457 4 6 0 -3.838239 -0.949734 -0.007975 5 6 0 -3.823037 0.491852 0.489898 6 6 0 -5.114285 1.306961 0.479469 7 6 0 -2.595688 -1.395966 -0.782484 8 6 0 -1.251633 -0.921612 -0.197472 9 6 0 -1.240231 0.554058 0.307822 10 6 0 -2.575703 1.304828 0.143397 11 6 0 -3.671189 -0.654735 1.465812 12 17 0 -4.930735 -1.054025 2.670367 13 1 0 -7.262730 1.155127 -0.009427 14 1 0 -7.280533 -1.114332 -0.801484 15 1 0 -5.337810 -2.499765 0.024080 16 1 0 -4.979946 -1.868433 -1.568751 17 1 0 -4.950893 2.194442 -0.150911 18 1 0 -5.308658 1.699269 1.489267 19 1 0 -2.704303 -1.016776 -1.809434 20 1 0 -2.585118 -2.491716 -0.863744 21 1 0 -0.477365 -1.064972 -0.959531 22 1 0 -0.974428 -1.585852 0.629700 23 1 0 -0.460987 1.123759 -0.210796 24 1 0 -0.958145 0.567645 1.367280 25 1 0 -2.686673 1.634887 -0.900187 26 1 0 -2.550068 2.220738 0.749661 27 1 0 -2.704214 -0.824373 1.922841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333249 0.000000 3 C 2.512792 1.503702 0.000000 4 C 2.930650 2.561961 1.525584 0.000000 5 C 2.564886 2.936077 2.642109 1.525214 0.000000 6 C 1.503709 2.514004 3.042246 2.637909 1.527034 7 C 4.299102 3.832352 2.558969 1.530660 2.586349 8 C 5.304449 5.106430 3.950523 2.593690 3.013714 9 C 5.104993 5.306472 4.511871 3.018404 2.589963 10 C 3.830484 4.300059 3.903326 2.588428 1.528671 11 C 3.293533 3.293947 2.632043 1.512275 1.513317 12 Cl 3.451387 3.453531 3.240024 2.894468 2.893299 13 H 1.089119 2.095280 3.491264 4.019649 3.538467 14 H 2.095642 1.089098 2.209398 3.536402 4.025142 15 H 3.242781 2.139571 1.101094 2.156929 3.385454 16 H 3.201169 2.127253 1.100357 2.140917 3.338775 17 H 2.125682 3.204806 3.782760 3.338304 2.140446 18 H 2.139725 3.240290 3.838690 3.379509 2.159552 19 H 4.351761 3.899197 2.805242 2.129685 2.968914 20 H 4.922908 4.196074 2.734988 2.163414 3.502351 21 H 6.156888 5.902488 4.705550 3.494883 3.964601 22 H 5.819867 5.555142 4.317936 3.002114 3.528593 23 H 5.901011 6.158121 5.402099 3.968165 3.491941 24 H 5.553089 5.821980 5.057057 3.533936 2.997190 25 H 3.895714 4.349415 4.047603 2.966885 2.128424 26 H 4.194184 4.923950 4.758106 3.505038 2.162631 27 H 4.353401 4.352661 3.527202 2.242717 2.244446 6 7 8 9 10 6 C 0.000000 7 C 3.904058 0.000000 8 C 4.510528 1.540692 0.000000 9 C 3.950268 2.613164 1.559825 0.000000 10 C 2.560731 2.855161 2.612735 1.540836 0.000000 11 C 2.627480 2.600185 2.948218 2.951556 2.605525 12 Cl 3.226141 4.182291 4.666672 4.667695 4.182815 13 H 2.208594 5.374660 6.362506 6.060728 4.691906 14 H 3.492296 4.693341 6.062145 6.363908 5.374063 15 H 3.840378 3.064010 4.385943 5.118252 4.703021 16 H 3.781055 2.554629 4.083772 4.834817 4.333754 17 H 1.100772 4.340150 4.836991 4.082929 2.553343 18 H 1.100627 4.701227 5.116009 4.388555 3.071806 19 H 4.055470 1.100095 2.172032 3.015592 3.036434 20 H 4.757189 1.098809 2.165023 3.529593 3.927870 21 H 5.403500 2.151323 1.095800 2.193036 3.351929 22 H 5.052658 2.158427 1.096482 2.180246 3.340150 23 H 4.707781 3.351535 2.192906 1.095784 2.151804 24 H 4.313733 3.340479 2.180016 1.096453 2.158199 25 H 2.811456 3.034502 3.014768 2.172480 1.100145 26 H 2.735543 3.928117 3.529498 2.165345 1.098683 27 H 3.526237 2.767180 2.571999 2.579071 2.777847 11 12 13 14 15 11 C 0.000000 12 Cl 1.787972 0.000000 13 H 4.283818 4.183283 0.000000 14 H 4.287099 4.192724 2.403771 0.000000 15 H 2.874083 3.042813 4.130941 2.524906 0.000000 16 H 3.520579 4.316921 4.096890 2.539698 1.750359 17 H 3.516994 4.302622 2.538657 4.098591 4.713376 18 H 2.867610 3.019678 2.522017 4.129428 4.447416 19 H 3.434120 5.002700 5.360638 4.686935 3.535024 20 H 3.159252 4.478707 5.992443 4.893667 2.892337 21 H 4.031265 5.745327 7.202271 6.805182 5.162369 22 H 2.972976 4.483250 6.889426 6.483639 4.499013 23 H 4.034780 5.746520 6.804795 7.201678 6.080173 24 H 2.977337 4.484343 6.479834 6.892400 5.513136 25 H 3.436509 5.001492 4.686568 5.354577 4.997815 26 H 3.168301 4.481157 4.890902 5.992165 5.530021 27 H 1.082910 2.359859 5.332181 5.333734 3.653500 16 17 18 19 20 16 H 0.000000 17 H 4.303263 0.000000 18 H 4.710416 1.750250 0.000000 19 H 2.441680 4.255559 5.004097 0.000000 20 H 2.573075 5.297650 5.524371 1.756127 0.000000 21 H 4.614102 5.593755 6.081038 2.384095 2.547036 22 H 4.577905 5.541864 5.506035 3.043960 2.375981 23 H 5.587329 4.616189 5.169268 3.488552 4.243810 24 H 5.543432 4.570931 4.496934 3.956130 4.121189 25 H 4.240204 2.449737 3.548019 2.803276 4.128013 26 H 5.291565 2.564309 2.903233 4.129679 4.981117 27 H 4.296537 4.296657 3.652381 3.737231 3.249503 21 22 23 24 25 21 H 0.000000 22 H 1.744719 0.000000 23 H 2.313313 2.883062 0.000000 24 H 2.882818 2.276366 1.745494 0.000000 25 H 3.489097 3.955439 2.385411 3.044375 0.000000 26 H 4.244211 4.121549 2.547568 2.376634 1.756098 27 H 3.650317 2.290027 3.657826 2.301113 3.744029 26 27 26 H 0.000000 27 H 3.266928 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157801 -1.298970 0.682850 2 6 0 2.158698 -1.317506 -0.650270 3 6 0 1.023698 -0.836082 -1.511158 4 6 0 -0.172211 -0.259863 -0.759374 5 6 0 -0.175496 -0.237131 0.765667 6 6 0 1.027846 -0.783600 1.530633 7 6 0 -1.519105 -0.563736 -1.420023 8 6 0 -2.736132 0.131418 -0.780227 9 6 0 -2.736365 0.149736 0.779490 10 6 0 -1.518440 -0.529404 1.434931 11 6 0 -0.041020 1.051093 -0.016971 12 17 0 1.469201 2.008179 -0.024733 13 1 0 3.028441 -1.667466 1.223569 14 1 0 3.025881 -1.709540 -1.179832 15 1 0 1.398018 -0.089021 -2.228229 16 1 0 0.669147 -1.677104 -2.125781 17 1 0 0.676450 -1.602532 2.176829 18 1 0 1.406382 -0.012300 2.218517 19 1 0 -1.656371 -1.654570 -1.381966 20 1 0 -1.474993 -0.301028 -2.486054 21 1 0 -3.643647 -0.357836 -1.151473 22 1 0 -2.787057 1.162130 -1.150785 23 1 0 -3.643626 -0.331455 1.161689 24 1 0 -2.787011 1.188954 1.125422 25 1 0 -1.653733 -1.621111 1.421109 26 1 0 -1.474456 -0.243038 2.494725 27 1 0 -0.875492 1.741140 -0.030566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1765151 0.7093725 0.6591584 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5017500308 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 270821510. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -888.356568158 A.U. after 10 cycles Convg = 0.7570D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254965 -0.000540403 0.000654938 2 6 0.000175391 0.000589146 -0.000712517 3 6 -0.000306991 0.000181951 0.000940416 4 6 0.001263725 -0.000274808 -0.000200643 5 6 -0.001433322 -0.000313317 0.000532130 6 6 0.000501772 -0.000023313 -0.000795815 7 6 -0.000429403 0.000018604 0.000020434 8 6 -0.000126969 0.000104209 0.000077176 9 6 -0.000198324 -0.000079547 -0.000110421 10 6 0.000252791 -0.000184190 -0.000041243 11 6 0.000809939 0.000419401 -0.000482441 12 17 -0.000492452 -0.000160336 0.000191369 13 1 0.000102729 0.000109866 -0.000183018 14 1 0.000037558 -0.000092965 0.000171510 15 1 -0.000014258 -0.000037462 -0.000193745 16 1 0.000023162 -0.000036663 -0.000121999 17 1 -0.000052587 0.000096745 0.000156005 18 1 -0.000032865 0.000082201 0.000086816 19 1 0.000005737 -0.000049670 -0.000048508 20 1 0.000003174 0.000042657 -0.000091703 21 1 0.000038469 0.000000971 0.000025628 22 1 0.000063533 0.000007402 -0.000031849 23 1 0.000065443 -0.000004743 0.000087238 24 1 0.000085070 0.000050945 -0.000027936 25 1 0.000011374 0.000095412 0.000029636 26 1 -0.000007771 0.000035842 -0.000020337 27 1 -0.000089961 -0.000037934 0.000088879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433322 RMS 0.000346764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000509937 RMS 0.000100692 Search for a local minimum. Step number 10 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.31D+00 RLast= 8.96D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00403 0.00501 0.00747 0.00799 0.01195 Eigenvalues --- 0.01808 0.01948 0.02173 0.02435 0.02606 Eigenvalues --- 0.02919 0.03138 0.03431 0.03786 0.03855 Eigenvalues --- 0.03982 0.04409 0.04765 0.04968 0.05319 Eigenvalues --- 0.05337 0.05740 0.05861 0.07259 0.07524 Eigenvalues --- 0.08726 0.08737 0.08868 0.08876 0.09382 Eigenvalues --- 0.09607 0.09917 0.09955 0.10010 0.10783 Eigenvalues --- 0.10910 0.11904 0.12527 0.15552 0.15976 Eigenvalues --- 0.16032 0.16380 0.17606 0.20117 0.21533 Eigenvalues --- 0.21758 0.22036 0.24353 0.24377 0.27626 Eigenvalues --- 0.28171 0.29622 0.29999 0.30420 0.31027 Eigenvalues --- 0.31943 0.32209 0.32235 0.32277 0.32279 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32285 Eigenvalues --- 0.32285 0.32298 0.32329 0.32519 0.32740 Eigenvalues --- 0.33683 0.33745 0.34473 0.35567 0.63985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20612789D-05. Quartic linear search produced a step of 0.45395. Iteration 1 RMS(Cart)= 0.00351359 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51947 -0.00033 0.00058 -0.00117 -0.00057 2.51890 R2 2.84160 -0.00008 0.00053 -0.00091 -0.00037 2.84122 R3 2.05814 -0.00003 -0.00019 0.00005 -0.00014 2.05800 R4 2.84159 -0.00002 0.00063 -0.00067 -0.00004 2.84155 R5 2.05810 -0.00005 -0.00014 -0.00005 -0.00019 2.05791 R6 2.88294 0.00002 0.00058 -0.00008 0.00049 2.88342 R7 2.08077 -0.00006 -0.00025 0.00000 -0.00025 2.08051 R8 2.07937 0.00013 -0.00012 0.00064 0.00051 2.07989 R9 2.88224 -0.00006 -0.00055 0.00053 -0.00004 2.88220 R10 2.89253 -0.00034 -0.00049 -0.00111 -0.00160 2.89093 R11 2.85779 -0.00012 0.00117 -0.00084 0.00034 2.85812 R12 2.88568 -0.00027 -0.00084 -0.00058 -0.00142 2.88425 R13 2.88877 0.00014 0.00016 0.00074 0.00089 2.88966 R14 2.85975 -0.00011 -0.00108 -0.00009 -0.00117 2.85858 R15 2.08016 -0.00002 -0.00002 0.00002 -0.00001 2.08015 R16 2.07988 0.00012 0.00003 0.00050 0.00052 2.08041 R17 2.91149 0.00003 0.00019 -0.00023 -0.00004 2.91145 R18 2.07888 0.00003 0.00002 0.00013 0.00015 2.07903 R19 2.07645 -0.00004 -0.00021 0.00004 -0.00016 2.07629 R20 2.94764 -0.00003 0.00045 -0.00089 -0.00044 2.94720 R21 2.07076 0.00001 -0.00019 0.00024 0.00005 2.07081 R22 2.07205 -0.00002 -0.00022 0.00018 -0.00005 2.07200 R23 2.91176 -0.00005 0.00012 -0.00051 -0.00039 2.91137 R24 2.07073 0.00001 -0.00017 0.00020 0.00003 2.07076 R25 2.07200 -0.00001 -0.00031 0.00028 -0.00003 2.07196 R26 2.07897 0.00000 -0.00001 0.00003 0.00002 2.07899 R27 2.07621 0.00002 -0.00015 0.00024 0.00009 2.07630 R28 3.37878 0.00051 0.00223 0.00048 0.00271 3.38149 R29 2.04640 -0.00003 -0.00001 -0.00008 -0.00009 2.04631 A1 2.17610 -0.00007 -0.00056 -0.00031 -0.00093 2.17517 A2 2.08425 0.00011 0.00090 0.00039 0.00122 2.08547 A3 2.02279 -0.00004 -0.00011 -0.00007 -0.00024 2.02255 A4 2.17426 0.00005 -0.00057 0.00073 0.00011 2.17437 A5 2.08487 0.00004 0.00048 0.00008 0.00052 2.08539 A6 2.02403 -0.00009 0.00025 -0.00081 -0.00061 2.02342 A7 2.01583 0.00011 0.00105 0.00054 0.00156 2.01740 A8 1.91077 0.00000 -0.00068 0.00133 0.00065 1.91141 A9 1.89472 -0.00008 -0.00018 -0.00128 -0.00145 1.89328 A10 1.90832 0.00007 0.00045 0.00139 0.00186 1.91017 A11 1.88741 -0.00008 -0.00002 -0.00149 -0.00152 1.88590 A12 1.83832 -0.00004 -0.00079 -0.00067 -0.00146 1.83687 A13 2.09445 -0.00030 -0.00084 -0.00185 -0.00271 2.09174 A14 1.98462 0.00003 0.00106 -0.00047 0.00060 1.98522 A15 2.09594 -0.00012 -0.00311 0.00010 -0.00301 2.09293 A16 2.01820 0.00024 0.00070 0.00076 0.00147 2.01966 A17 2.04915 0.00014 0.00194 0.00167 0.00361 2.05276 A18 2.08732 0.00020 0.00050 0.00134 0.00182 2.08914 A19 2.02284 -0.00015 -0.00033 -0.00107 -0.00140 2.02144 A20 1.98728 -0.00009 -0.00081 -0.00094 -0.00173 1.98554 A21 2.08712 0.00020 0.00173 0.00216 0.00387 2.09099 A22 2.05696 -0.00010 -0.00110 -0.00070 -0.00181 2.05516 A23 2.01792 0.00002 0.00068 -0.00039 0.00027 2.01819 A24 1.89217 0.00003 -0.00070 0.00112 0.00042 1.89260 A25 1.91145 -0.00004 0.00080 -0.00089 -0.00010 1.91135 A26 1.88468 0.00007 0.00014 0.00120 0.00135 1.88603 A27 1.91063 -0.00001 0.00017 -0.00058 -0.00042 1.91021 A28 1.83822 -0.00007 -0.00129 -0.00040 -0.00170 1.83653 A29 2.01117 -0.00014 -0.00041 -0.00032 -0.00074 2.01043 A30 1.86682 0.00005 -0.00015 0.00033 0.00018 1.86700 A31 1.91341 0.00007 0.00072 0.00009 0.00082 1.91423 A32 1.91184 0.00003 -0.00005 0.00026 0.00021 1.91205 A33 1.90362 0.00006 0.00044 -0.00007 0.00037 1.90399 A34 1.85006 -0.00006 -0.00059 -0.00028 -0.00088 1.84918 A35 2.00496 0.00004 0.00011 -0.00003 0.00008 2.00504 A36 1.88815 0.00001 -0.00011 0.00036 0.00025 1.88840 A37 1.89703 0.00001 0.00015 0.00025 0.00040 1.89744 A38 1.92185 -0.00003 -0.00003 -0.00030 -0.00032 1.92153 A39 1.90380 -0.00001 0.00003 -0.00013 -0.00010 1.90370 A40 1.84081 -0.00002 -0.00018 -0.00016 -0.00034 1.84046 A41 2.00430 0.00002 -0.00023 0.00031 0.00008 2.00439 A42 1.92169 0.00000 0.00007 -0.00015 -0.00008 1.92161 A43 1.90352 0.00000 0.00017 0.00005 0.00021 1.90373 A44 1.88864 0.00002 0.00001 0.00041 0.00042 1.88907 A45 1.89658 0.00002 0.00050 -0.00002 0.00048 1.89706 A46 1.84203 -0.00005 -0.00055 -0.00069 -0.00123 1.84079 A47 2.00853 -0.00004 0.00017 0.00053 0.00070 2.00923 A48 1.86739 0.00003 0.00023 0.00018 0.00041 1.86780 A49 1.91485 0.00001 -0.00067 0.00025 -0.00041 1.91444 A50 1.91222 0.00000 -0.00019 0.00006 -0.00012 1.91210 A51 1.90401 0.00003 0.00072 -0.00056 0.00017 1.90418 A52 1.85010 -0.00004 -0.00033 -0.00054 -0.00087 1.84923 A53 2.13551 -0.00012 -0.00135 -0.00184 -0.00319 2.13232 A54 2.07074 0.00001 0.00269 -0.00056 0.00213 2.07287 A55 2.13291 -0.00025 -0.00078 -0.00006 -0.00085 2.13206 A56 2.07197 0.00024 0.00014 0.00187 0.00202 2.07398 A57 1.88570 0.00007 -0.00030 0.00022 -0.00009 1.88562 D1 -0.00955 0.00015 0.01079 0.00043 0.01120 0.00165 D2 3.13982 0.00000 0.00055 -0.00039 0.00015 3.13997 D3 -3.13925 -0.00001 -0.00096 0.00033 -0.00064 -3.13989 D4 0.01012 -0.00015 -0.01119 -0.00049 -0.01170 -0.00157 D5 -0.01348 -0.00012 -0.00847 0.00047 -0.00800 -0.02147 D6 2.10479 0.00000 -0.00836 0.00262 -0.00573 2.09906 D7 -2.18130 -0.00009 -0.00985 0.00228 -0.00756 -2.18886 D8 3.11660 0.00003 0.00292 0.00057 0.00347 3.12007 D9 -1.04832 0.00015 0.00303 0.00272 0.00574 -1.04258 D10 0.94877 0.00006 0.00154 0.00237 0.00391 0.95268 D11 0.03090 -0.00016 -0.00955 -0.00153 -0.01110 0.01980 D12 2.19349 0.00002 -0.00871 0.00181 -0.00691 2.18658 D13 -2.09146 -0.00007 -0.01010 0.00102 -0.00908 -2.10054 D14 -3.11823 -0.00003 0.00037 -0.00074 -0.00039 -3.11862 D15 -0.95564 0.00016 0.00121 0.00260 0.00379 -0.95184 D16 1.04259 0.00006 -0.00019 0.00182 0.00163 1.04422 D17 -0.02903 0.00018 0.00698 0.00179 0.00878 -0.02026 D18 -2.52583 0.00013 0.00527 0.00386 0.00914 -2.51669 D19 1.19749 0.00000 0.00470 0.00110 0.00581 1.20330 D20 -2.19291 0.00003 0.00675 -0.00151 0.00523 -2.18769 D21 1.59348 -0.00002 0.00503 0.00056 0.00559 1.59907 D22 -0.96639 -0.00015 0.00446 -0.00220 0.00226 -0.96413 D23 2.09725 0.00009 0.00745 -0.00064 0.00680 2.10405 D24 -0.39954 0.00004 0.00573 0.00142 0.00716 -0.39239 D25 -2.95942 -0.00010 0.00516 -0.00133 0.00383 -2.95559 D26 0.00831 -0.00018 -0.00591 -0.00102 -0.00691 0.00140 D27 -2.47815 -0.00009 -0.00461 0.00041 -0.00420 -2.48235 D28 2.49336 -0.00021 -0.00405 -0.00357 -0.00762 2.48574 D29 0.00690 -0.00012 -0.00275 -0.00215 -0.00491 0.00199 D30 -3.02765 -0.00009 0.00252 -0.00160 0.00091 -3.02674 D31 1.12581 -0.00007 0.00296 -0.00197 0.00099 1.12680 D32 -0.87264 -0.00006 0.00338 -0.00186 0.00151 -0.87113 D33 0.72939 0.00007 0.00149 0.00136 0.00285 0.73224 D34 -1.40034 0.00008 0.00194 0.00099 0.00293 -1.39741 D35 2.88439 0.00010 0.00235 0.00110 0.00345 2.88785 D36 -0.45120 -0.00005 0.00129 0.00055 0.00183 -0.44937 D37 -2.58092 -0.00004 0.00173 0.00018 0.00191 -2.57901 D38 1.70381 -0.00002 0.00215 0.00028 0.00243 1.70624 D39 0.03800 0.00007 -0.00062 0.00307 0.00245 0.04045 D40 2.47804 0.00003 0.00100 -0.00035 0.00066 2.47870 D41 -2.50111 -0.00003 -0.00085 0.00092 0.00008 -2.50103 D42 -0.06107 -0.00006 0.00078 -0.00249 -0.00171 -0.06278 D43 0.01309 0.00014 0.00592 -0.00014 0.00579 0.01888 D44 -2.10921 0.00004 0.00627 -0.00224 0.00403 -2.10518 D45 2.18134 0.00009 0.00763 -0.00211 0.00552 2.18686 D46 2.51206 0.00003 0.00481 -0.00160 0.00321 2.51527 D47 0.38977 -0.00008 0.00515 -0.00371 0.00145 0.39121 D48 -1.60288 -0.00002 0.00651 -0.00357 0.00294 -1.59993 D49 -1.20559 0.00000 0.00408 -0.00101 0.00307 -1.20251 D50 2.95531 -0.00010 0.00442 -0.00311 0.00131 2.95661 D51 0.96266 -0.00005 0.00579 -0.00298 0.00280 0.96547 D52 -0.73899 0.00007 0.00143 0.00171 0.00314 -0.73585 D53 1.38993 0.00007 0.00147 0.00227 0.00374 1.39367 D54 -2.89372 0.00004 0.00087 0.00186 0.00273 -2.89099 D55 3.02047 0.00004 0.00217 0.00220 0.00437 3.02484 D56 -1.13379 0.00005 0.00222 0.00275 0.00497 -1.12882 D57 0.86574 0.00002 0.00162 0.00234 0.00396 0.86970 D58 0.44432 -0.00003 0.00190 0.00060 0.00250 0.44683 D59 2.57324 -0.00003 0.00194 0.00116 0.00310 2.57635 D60 -1.71041 -0.00006 0.00134 0.00075 0.00209 -1.70831 D61 -0.04767 0.00020 0.00169 0.00262 0.00431 -0.04336 D62 -2.48556 0.00008 0.00330 -0.00074 0.00256 -2.48300 D63 2.49538 0.00018 0.00108 0.00321 0.00429 2.49967 D64 0.05749 0.00006 0.00269 -0.00015 0.00254 0.06003 D65 -0.72715 0.00001 0.00127 -0.00018 0.00110 -0.72605 D66 -2.88183 0.00002 0.00131 -0.00005 0.00127 -2.88057 D67 1.41082 0.00003 0.00150 -0.00017 0.00133 1.41215 D68 1.37818 0.00000 0.00075 0.00023 0.00098 1.37917 D69 -0.77650 0.00000 0.00079 0.00036 0.00115 -0.77535 D70 -2.76704 0.00002 0.00099 0.00024 0.00122 -2.76582 D71 -2.88732 -0.00003 0.00026 -0.00001 0.00026 -2.88706 D72 1.24118 -0.00002 0.00030 0.00012 0.00043 1.24160 D73 -0.74936 -0.00001 0.00049 0.00000 0.00049 -0.74886 D74 0.00088 0.00000 -0.00215 -0.00011 -0.00226 -0.00138 D75 -2.13578 -0.00004 -0.00206 -0.00076 -0.00282 -2.13860 D76 2.13394 0.00003 -0.00153 0.00012 -0.00141 2.13252 D77 2.13751 0.00002 -0.00223 0.00011 -0.00212 2.13539 D78 0.00084 -0.00002 -0.00214 -0.00054 -0.00268 -0.00184 D79 -2.01262 0.00005 -0.00161 0.00034 -0.00128 -2.01390 D80 -2.13343 -0.00003 -0.00245 -0.00032 -0.00277 -2.13620 D81 2.01308 -0.00007 -0.00236 -0.00097 -0.00333 2.00976 D82 -0.00038 0.00000 -0.00183 -0.00009 -0.00192 -0.00230 D83 0.72774 -0.00001 0.00114 -0.00026 0.00087 0.72861 D84 -1.37681 -0.00002 0.00086 -0.00091 -0.00005 -1.37685 D85 2.88821 0.00001 0.00096 0.00002 0.00097 2.88918 D86 2.88213 0.00002 0.00108 0.00007 0.00116 2.88329 D87 0.77759 0.00000 0.00081 -0.00057 0.00024 0.77783 D88 -1.24058 0.00003 0.00090 0.00035 0.00125 -1.23933 D89 -1.40906 -0.00003 0.00070 -0.00053 0.00017 -1.40889 D90 2.76958 -0.00005 0.00043 -0.00117 -0.00075 2.76883 D91 0.75141 -0.00002 0.00052 -0.00025 0.00027 0.75168 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.014671 0.001800 NO RMS Displacement 0.003512 0.001200 NO Predicted change in Energy=-1.541819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.334429 0.585560 -0.022884 2 6 0 -6.344224 -0.673802 -0.459526 3 6 0 -5.135599 -1.566526 -0.517255 4 6 0 -3.836431 -0.950707 -0.006252 5 6 0 -3.824084 0.490850 0.491719 6 6 0 -5.113674 1.307104 0.476794 7 6 0 -2.596376 -1.394960 -0.784216 8 6 0 -1.251574 -0.920752 -0.200862 9 6 0 -1.240567 0.553284 0.308470 10 6 0 -2.576049 1.304115 0.146341 11 6 0 -3.670569 -0.654686 1.467647 12 17 0 -4.934071 -1.058490 2.668678 13 1 0 -7.261071 1.157668 -0.015653 14 1 0 -7.279024 -1.115060 -0.802095 15 1 0 -5.340227 -2.498582 0.031844 16 1 0 -4.979135 -1.874653 -1.562224 17 1 0 -4.949577 2.192936 -0.155712 18 1 0 -5.308031 1.703846 1.485164 19 1 0 -2.707440 -1.013947 -1.810316 20 1 0 -2.585254 -2.490393 -0.868451 21 1 0 -0.478657 -1.060872 -0.964933 22 1 0 -0.971325 -1.586879 0.623730 23 1 0 -0.461133 1.124459 -0.208273 24 1 0 -0.957562 0.564303 1.367694 25 1 0 -2.687077 1.637072 -0.896324 26 1 0 -2.550333 2.218910 0.754365 27 1 0 -2.704768 -0.823015 1.927522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332946 0.000000 3 C 2.512583 1.503684 0.000000 4 C 2.932642 2.563427 1.525842 0.000000 5 C 2.564297 2.934687 2.640246 1.525193 0.000000 6 C 1.503511 2.512953 3.040783 2.638634 1.526282 7 C 4.298271 3.830387 2.558976 1.529813 2.586805 8 C 5.304345 5.105191 3.950035 2.592347 3.014979 9 C 5.104730 5.304986 4.510731 3.016547 2.590760 10 C 3.830193 4.298648 3.902850 2.587677 1.529143 11 C 3.294851 3.295875 2.630133 1.512454 1.512697 12 Cl 3.450857 3.452851 3.232473 2.893386 2.893385 13 H 1.089047 2.095689 3.491486 4.021628 3.537648 14 H 2.095600 1.088997 2.208897 3.537205 4.023620 15 H 3.240890 2.139925 1.100959 2.158418 3.383324 16 H 3.202974 2.126371 1.100629 2.140209 3.338927 17 H 2.125821 3.202425 3.781385 3.338252 2.140794 18 H 2.139688 3.241716 3.838587 3.381801 2.158794 19 H 4.348378 3.894423 2.805941 2.129147 2.968278 20 H 4.922681 4.194887 2.735165 2.163207 3.503223 21 H 6.155345 5.900012 4.705657 3.493688 3.965042 22 H 5.822413 5.556546 4.317805 3.001738 3.531660 23 H 5.900880 6.156917 5.402545 3.967337 3.492977 24 H 5.553815 5.821320 5.054647 3.531413 2.998279 25 H 3.895093 4.348063 4.049937 2.968138 2.129149 26 H 4.194202 4.922897 4.757115 3.504149 2.162779 27 H 4.354608 4.354986 3.526851 2.244203 2.245136 6 7 8 9 10 6 C 0.000000 7 C 3.902318 0.000000 8 C 4.509809 1.540671 0.000000 9 C 3.949372 2.613013 1.559591 0.000000 10 C 2.559053 2.855058 2.612435 1.540631 0.000000 11 C 2.629251 2.602457 2.950636 2.950897 2.603982 12 Cl 3.229961 4.183361 4.670548 4.670158 4.183821 13 H 2.208200 5.372707 6.361461 6.059439 4.690109 14 H 3.491586 4.691040 6.060478 6.362366 5.373073 15 H 3.838300 3.068005 4.388711 5.118362 4.702584 16 H 3.781438 2.552047 4.081415 4.834384 4.335733 17 H 1.100769 4.336539 4.834493 4.081750 2.552425 18 H 1.100904 4.701676 5.117230 4.387786 3.068544 19 H 4.050693 1.100176 2.172228 3.016154 3.036310 20 H 4.756424 1.098723 2.165214 3.529490 3.927872 21 H 5.400858 2.151513 1.095827 2.192615 3.350693 22 H 5.055273 2.158688 1.096457 2.179950 3.340791 23 H 4.706253 3.352379 2.192655 1.095801 2.151951 24 H 4.314942 3.339932 2.179955 1.096435 2.158362 25 H 2.807616 3.035459 3.014432 2.172214 1.100153 26 H 2.734804 3.928029 3.529407 2.165322 1.098729 27 H 3.527725 2.773516 2.579020 2.580584 2.777383 11 12 13 14 15 11 C 0.000000 12 Cl 1.789406 0.000000 13 H 4.286783 4.187114 0.000000 14 H 4.287729 4.189066 2.405017 0.000000 15 H 2.872149 3.031785 4.130383 2.523593 0.000000 16 H 3.518634 4.309140 4.098058 2.538556 1.749494 17 H 3.518538 4.306878 2.536612 4.097191 4.711489 18 H 2.871282 3.028374 2.522921 4.130690 4.446749 19 H 3.435364 5.002125 5.354651 4.682533 3.539670 20 H 3.163081 4.480911 5.991567 4.891566 2.898357 21 H 4.033700 5.749248 7.198902 6.802533 5.166763 22 H 2.977767 4.490475 6.892188 6.484031 4.502093 23 H 4.034171 5.748851 6.802746 7.200813 6.081911 24 H 2.975959 4.487610 6.480738 6.891236 5.511217 25 H 3.436243 5.002427 4.682609 5.354352 5.000433 26 H 3.165636 4.481981 4.889807 5.991531 5.528135 27 H 1.082862 2.361049 5.334691 5.334784 3.653322 16 17 18 19 20 16 H 0.000000 17 H 4.304002 0.000000 18 H 4.711730 1.749336 0.000000 19 H 2.441918 4.248411 5.000966 0.000000 20 H 2.567319 5.294487 5.526722 1.755543 0.000000 21 H 4.612299 5.588491 6.080254 2.384187 2.547664 22 H 4.574249 5.542655 5.511620 3.044163 2.376491 23 H 5.589293 4.614167 5.166801 3.490733 4.244393 24 H 5.541298 4.572679 4.498770 3.956349 4.120788 25 H 4.246076 2.444667 3.541941 2.804229 4.128815 26 H 5.293668 2.566181 2.899009 4.129605 4.981193 27 H 4.296163 4.298255 3.654816 3.742712 3.257590 21 22 23 24 25 21 H 0.000000 22 H 1.744493 0.000000 23 H 2.312684 2.881645 0.000000 24 H 2.883001 2.276238 1.744674 0.000000 25 H 3.487223 3.955784 2.385584 3.044312 0.000000 26 H 4.243206 4.122422 2.547401 2.377145 1.755566 27 H 3.657655 2.299606 3.658984 2.300171 3.745190 26 27 26 H 0.000000 27 H 3.263963 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155971 -1.308275 0.670177 2 6 0 2.155929 -1.313933 -0.662756 3 6 0 1.024632 -0.814690 -1.518320 4 6 0 -0.173700 -0.248967 -0.761913 5 6 0 -0.175151 -0.243933 0.763271 6 6 0 1.024655 -0.803982 1.522445 7 6 0 -1.518819 -0.548782 -1.426064 8 6 0 -2.736835 0.138691 -0.779932 9 6 0 -2.736710 0.143606 0.779651 10 6 0 -1.519200 -0.541651 1.428985 11 6 0 -0.040941 1.052971 -0.003724 12 17 0 1.473373 2.006293 -0.005186 13 1 0 3.022879 -1.689580 1.207858 14 1 0 3.023403 -1.698423 -1.197143 15 1 0 1.402862 -0.058795 -2.223781 16 1 0 0.669871 -1.645479 -2.147062 17 1 0 0.671225 -1.631162 2.156915 18 1 0 1.402684 -0.043464 2.222942 19 1 0 -1.654441 -1.640216 -1.398389 20 1 0 -1.475022 -0.276845 -2.489701 21 1 0 -3.643785 -0.348883 -1.154834 22 1 0 -2.790176 1.172442 -1.141499 23 1 0 -3.644445 -0.339897 1.157833 24 1 0 -2.787612 1.179705 1.134725 25 1 0 -1.655202 -1.633120 1.405830 26 1 0 -1.475327 -0.265267 2.491479 27 1 0 -0.873246 1.745676 -0.007933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1770006 0.7092320 0.6590888 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5148565552 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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 integrals in memory in canonical form, NReq= 270821510. SCF Done: E(RB+HF-LYP) = -888.356585236 A.U. after 9 cycles Convg = 0.6330D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014884 0.000003345 -0.000124668 2 6 0.000060865 0.000007339 0.000135460 3 6 -0.000122764 0.000066186 -0.000015133 4 6 0.000384306 -0.000166786 0.000029325 5 6 -0.000542376 -0.000020746 0.000108248 6 6 0.000103112 0.000122444 -0.000022117 7 6 -0.000126009 0.000025449 -0.000025230 8 6 0.000004417 0.000020548 0.000002946 9 6 -0.000069701 -0.000030284 -0.000018583 10 6 0.000186046 -0.000028740 -0.000008824 11 6 0.000227350 0.000080850 -0.000217108 12 17 -0.000079829 -0.000008351 0.000025068 13 1 -0.000012941 -0.000013753 0.000017147 14 1 0.000005256 -0.000021671 -0.000057726 15 1 -0.000008945 0.000023173 0.000003794 16 1 -0.000007189 -0.000025547 -0.000032188 17 1 0.000029590 -0.000027709 0.000029444 18 1 -0.000015791 -0.000018381 0.000024215 19 1 0.000007447 -0.000005448 0.000014501 20 1 0.000006818 -0.000019209 -0.000002786 21 1 0.000007399 -0.000013791 0.000008432 22 1 -0.000007706 -0.000017454 0.000007682 23 1 0.000006795 0.000018762 0.000013135 24 1 0.000010429 0.000015653 0.000023218 25 1 -0.000034452 -0.000003325 0.000006568 26 1 0.000009911 0.000003989 0.000016573 27 1 -0.000007156 0.000033457 0.000058605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542376 RMS 0.000096720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106427 RMS 0.000031185 Search for a local minimum. Step number 11 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 1.11D+00 RLast= 4.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00405 0.00509 0.00740 0.00800 0.01174 Eigenvalues --- 0.01808 0.02037 0.02167 0.02435 0.02608 Eigenvalues --- 0.02881 0.03127 0.03434 0.03773 0.03868 Eigenvalues --- 0.03982 0.04341 0.04763 0.04965 0.05313 Eigenvalues --- 0.05331 0.05754 0.05859 0.07245 0.07444 Eigenvalues --- 0.08733 0.08743 0.08870 0.08879 0.09372 Eigenvalues --- 0.09555 0.09929 0.09973 0.10041 0.10798 Eigenvalues --- 0.10942 0.11888 0.12535 0.15447 0.15869 Eigenvalues --- 0.16018 0.16259 0.17352 0.20245 0.21492 Eigenvalues --- 0.21773 0.22048 0.24339 0.24377 0.27381 Eigenvalues --- 0.28188 0.29622 0.29931 0.30433 0.31038 Eigenvalues --- 0.31935 0.32202 0.32214 0.32277 0.32281 Eigenvalues --- 0.32284 0.32284 0.32284 0.32284 0.32285 Eigenvalues --- 0.32286 0.32299 0.32329 0.32539 0.32748 Eigenvalues --- 0.33684 0.33745 0.34427 0.35567 0.63984 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.46041078D-06. Quartic linear search produced a step of 0.08793. Iteration 1 RMS(Cart)= 0.00072371 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51890 -0.00002 -0.00005 0.00003 -0.00002 2.51888 R2 2.84122 0.00003 -0.00003 0.00013 0.00010 2.84132 R3 2.05800 0.00000 -0.00001 0.00002 0.00001 2.05801 R4 2.84155 -0.00005 0.00000 -0.00009 -0.00009 2.84146 R5 2.05791 0.00002 -0.00002 0.00008 0.00006 2.05797 R6 2.88342 0.00006 0.00004 0.00023 0.00027 2.88370 R7 2.08051 -0.00001 -0.00002 -0.00005 -0.00007 2.08044 R8 2.07989 0.00003 0.00005 0.00008 0.00013 2.08001 R9 2.88220 0.00006 0.00000 0.00037 0.00037 2.88257 R10 2.89093 -0.00010 -0.00014 -0.00025 -0.00040 2.89053 R11 2.85812 -0.00005 0.00003 -0.00007 -0.00004 2.85808 R12 2.88425 -0.00005 -0.00012 -0.00018 -0.00030 2.88395 R13 2.88966 0.00008 0.00008 0.00031 0.00038 2.89005 R14 2.85858 -0.00007 -0.00010 -0.00041 -0.00051 2.85808 R15 2.08015 -0.00004 0.00000 -0.00013 -0.00013 2.08002 R16 2.08041 0.00002 0.00005 0.00004 0.00009 2.08050 R17 2.91145 0.00000 0.00000 -0.00002 -0.00002 2.91142 R18 2.07903 -0.00001 0.00001 -0.00005 -0.00004 2.07899 R19 2.07629 0.00002 -0.00001 0.00005 0.00004 2.07633 R20 2.94720 0.00002 -0.00004 0.00007 0.00003 2.94723 R21 2.07081 0.00000 0.00000 -0.00001 0.00000 2.07081 R22 2.07200 0.00001 0.00000 0.00001 0.00001 2.07201 R23 2.91137 -0.00003 -0.00003 -0.00006 -0.00009 2.91128 R24 2.07076 0.00001 0.00000 0.00002 0.00002 2.07078 R25 2.07196 0.00002 0.00000 0.00004 0.00004 2.07200 R26 2.07899 0.00000 0.00000 -0.00001 -0.00001 2.07898 R27 2.07630 0.00001 0.00001 0.00002 0.00003 2.07633 R28 3.38149 0.00007 0.00024 0.00027 0.00051 3.38199 R29 2.04631 0.00002 -0.00001 0.00003 0.00002 2.04634 A1 2.17517 -0.00002 -0.00008 -0.00013 -0.00021 2.17496 A2 2.08547 0.00000 0.00011 -0.00001 0.00010 2.08557 A3 2.02255 0.00002 -0.00002 0.00013 0.00011 2.02265 A4 2.17437 0.00005 0.00001 0.00025 0.00026 2.17463 A5 2.08539 0.00001 0.00005 0.00009 0.00013 2.08553 A6 2.02342 -0.00006 -0.00005 -0.00034 -0.00039 2.02303 A7 2.01740 0.00001 0.00014 0.00018 0.00032 2.01771 A8 1.91141 -0.00002 0.00006 -0.00019 -0.00013 1.91128 A9 1.89328 0.00000 -0.00013 -0.00005 -0.00018 1.89310 A10 1.91017 0.00000 0.00016 -0.00006 0.00010 1.91027 A11 1.88590 0.00001 -0.00013 0.00013 -0.00001 1.88589 A12 1.83687 0.00000 -0.00013 -0.00002 -0.00014 1.83672 A13 2.09174 -0.00009 -0.00024 -0.00067 -0.00091 2.09083 A14 1.98522 0.00000 0.00005 0.00003 0.00008 1.98530 A15 2.09293 0.00002 -0.00026 0.00002 -0.00025 2.09268 A16 2.01966 0.00009 0.00013 0.00034 0.00047 2.02013 A17 2.05276 0.00000 0.00032 0.00038 0.00070 2.05345 A18 2.08914 0.00008 0.00016 0.00065 0.00081 2.08994 A19 2.02144 -0.00007 -0.00012 -0.00040 -0.00052 2.02091 A20 1.98554 -0.00001 -0.00015 -0.00001 -0.00016 1.98538 A21 2.09099 0.00011 0.00034 0.00045 0.00079 2.09178 A22 2.05516 -0.00010 -0.00016 -0.00066 -0.00082 2.05434 A23 2.01819 -0.00003 0.00002 -0.00025 -0.00022 2.01797 A24 1.89260 0.00003 0.00004 0.00030 0.00034 1.89293 A25 1.91135 0.00001 -0.00001 -0.00003 -0.00004 1.91131 A26 1.88603 -0.00002 0.00012 -0.00022 -0.00010 1.88592 A27 1.91021 0.00001 -0.00004 0.00006 0.00002 1.91024 A28 1.83653 0.00000 -0.00015 0.00019 0.00004 1.83656 A29 2.01043 -0.00004 -0.00007 -0.00020 -0.00027 2.01016 A30 1.86700 0.00001 0.00002 0.00012 0.00014 1.86714 A31 1.91423 0.00002 0.00007 0.00005 0.00013 1.91435 A32 1.91205 0.00001 0.00002 0.00005 0.00007 1.91212 A33 1.90399 0.00000 0.00003 -0.00004 0.00000 1.90399 A34 1.84918 -0.00001 -0.00008 0.00003 -0.00004 1.84913 A35 2.00504 0.00001 0.00001 -0.00008 -0.00008 2.00496 A36 1.88840 0.00000 0.00002 0.00009 0.00011 1.88851 A37 1.89744 -0.00001 0.00004 -0.00017 -0.00014 1.89730 A38 1.92153 0.00001 -0.00003 0.00015 0.00012 1.92165 A39 1.90370 0.00000 -0.00001 0.00006 0.00005 1.90375 A40 1.84046 0.00000 -0.00003 -0.00004 -0.00007 1.84039 A41 2.00439 0.00003 0.00001 0.00016 0.00016 2.00455 A42 1.92161 0.00000 -0.00001 0.00008 0.00007 1.92168 A43 1.90373 0.00000 0.00002 0.00009 0.00011 1.90384 A44 1.88907 -0.00001 0.00004 -0.00015 -0.00012 1.88895 A45 1.89706 -0.00002 0.00004 -0.00005 -0.00001 1.89706 A46 1.84079 0.00000 -0.00011 -0.00015 -0.00026 1.84053 A47 2.00923 -0.00001 0.00006 0.00012 0.00018 2.00941 A48 1.86780 -0.00002 0.00004 -0.00030 -0.00026 1.86754 A49 1.91444 0.00001 -0.00004 -0.00002 -0.00006 1.91439 A50 1.91210 0.00003 -0.00001 0.00021 0.00020 1.91230 A51 1.90418 -0.00001 0.00001 -0.00008 -0.00007 1.90411 A52 1.84923 0.00000 -0.00008 0.00006 -0.00001 1.84922 A53 2.13232 -0.00002 -0.00028 -0.00023 -0.00051 2.13181 A54 2.07287 0.00001 0.00019 0.00075 0.00093 2.07380 A55 2.13206 -0.00010 -0.00007 -0.00039 -0.00046 2.13160 A56 2.07398 0.00006 0.00018 -0.00017 0.00000 2.07399 A57 1.88562 0.00001 -0.00001 -0.00007 -0.00008 1.88554 D1 0.00165 -0.00003 0.00098 -0.00131 -0.00033 0.00132 D2 3.13997 -0.00001 0.00001 -0.00022 -0.00021 3.13976 D3 -3.13989 0.00000 -0.00006 0.00004 -0.00002 -3.13991 D4 -0.00157 0.00002 -0.00103 0.00112 0.00009 -0.00148 D5 -0.02147 0.00002 -0.00070 0.00173 0.00103 -0.02045 D6 2.09906 0.00000 -0.00050 0.00150 0.00100 2.10006 D7 -2.18886 0.00002 -0.00066 0.00186 0.00120 -2.18766 D8 3.12007 -0.00001 0.00031 0.00043 0.00073 3.12080 D9 -1.04258 -0.00003 0.00050 0.00020 0.00070 -1.04188 D10 0.95268 0.00000 0.00034 0.00056 0.00090 0.95358 D11 0.01980 0.00000 -0.00098 0.00010 -0.00087 0.01892 D12 2.18658 0.00000 -0.00061 0.00000 -0.00061 2.18597 D13 -2.10054 -0.00001 -0.00080 -0.00015 -0.00094 -2.10149 D14 -3.11862 -0.00002 -0.00003 -0.00095 -0.00099 -3.11961 D15 -0.95184 -0.00002 0.00033 -0.00105 -0.00072 -0.95256 D16 1.04422 -0.00003 0.00014 -0.00120 -0.00106 1.04316 D17 -0.02026 0.00003 0.00077 0.00055 0.00132 -0.01893 D18 -2.51669 -0.00001 0.00080 0.00088 0.00168 -2.51501 D19 1.20330 -0.00003 0.00051 0.00001 0.00053 1.20382 D20 -2.18769 0.00004 0.00046 0.00072 0.00118 -2.18651 D21 1.59907 0.00001 0.00049 0.00104 0.00153 1.60060 D22 -0.96413 -0.00002 0.00020 0.00018 0.00038 -0.96375 D23 2.10405 0.00003 0.00060 0.00071 0.00130 2.10535 D24 -0.39239 0.00000 0.00063 0.00103 0.00166 -0.39073 D25 -2.95559 -0.00003 0.00034 0.00017 0.00050 -2.95508 D26 0.00140 -0.00004 -0.00061 -0.00006 -0.00067 0.00073 D27 -2.48235 -0.00004 -0.00037 -0.00041 -0.00078 -2.48313 D28 2.48574 -0.00004 -0.00067 -0.00051 -0.00118 2.48456 D29 0.00199 -0.00004 -0.00043 -0.00086 -0.00129 0.00070 D30 -3.02674 -0.00002 0.00008 -0.00004 0.00004 -3.02670 D31 1.12680 -0.00002 0.00009 -0.00007 0.00002 1.12682 D32 -0.87113 -0.00003 0.00013 -0.00019 -0.00006 -0.87120 D33 0.73224 0.00002 0.00025 0.00066 0.00091 0.73315 D34 -1.39741 0.00002 0.00026 0.00063 0.00089 -1.39652 D35 2.88785 0.00001 0.00030 0.00050 0.00080 2.88865 D36 -0.44937 0.00002 0.00016 0.00068 0.00084 -0.44853 D37 -2.57901 0.00002 0.00017 0.00065 0.00082 -2.57819 D38 1.70624 0.00001 0.00021 0.00052 0.00074 1.70698 D39 0.04045 0.00003 0.00022 0.00064 0.00086 0.04131 D40 2.47870 0.00004 0.00006 0.00134 0.00140 2.48010 D41 -2.50103 0.00000 0.00001 -0.00013 -0.00012 -2.50116 D42 -0.06278 0.00001 -0.00015 0.00057 0.00042 -0.06236 D43 0.01888 0.00001 0.00051 -0.00099 -0.00048 0.01840 D44 -2.10518 0.00001 0.00035 -0.00104 -0.00069 -2.10586 D45 2.18686 0.00001 0.00049 -0.00117 -0.00069 2.18618 D46 2.51527 -0.00001 0.00028 -0.00080 -0.00051 2.51476 D47 0.39121 -0.00001 0.00013 -0.00085 -0.00072 0.39049 D48 -1.59993 -0.00001 0.00026 -0.00098 -0.00072 -1.60065 D49 -1.20251 -0.00004 0.00027 -0.00140 -0.00113 -1.20365 D50 2.95661 -0.00004 0.00012 -0.00145 -0.00134 2.95528 D51 0.96547 -0.00004 0.00025 -0.00158 -0.00134 0.96413 D52 -0.73585 0.00004 0.00028 0.00060 0.00087 -0.73498 D53 1.39367 0.00005 0.00033 0.00073 0.00106 1.39473 D54 -2.89099 0.00004 0.00024 0.00063 0.00087 -2.89012 D55 3.02484 0.00000 0.00038 0.00001 0.00040 3.02524 D56 -1.12882 0.00001 0.00044 0.00014 0.00058 -1.12824 D57 0.86970 0.00001 0.00035 0.00005 0.00040 0.87010 D58 0.44683 -0.00004 0.00022 0.00022 0.00044 0.44726 D59 2.57635 -0.00003 0.00027 0.00035 0.00062 2.57697 D60 -1.70831 -0.00003 0.00018 0.00025 0.00044 -1.70788 D61 -0.04336 0.00001 0.00038 0.00063 0.00100 -0.04236 D62 -2.48300 0.00005 0.00023 0.00167 0.00189 -2.48111 D63 2.49967 0.00001 0.00038 0.00022 0.00060 2.50027 D64 0.06003 0.00005 0.00022 0.00127 0.00149 0.06152 D65 -0.72605 0.00001 0.00010 -0.00012 -0.00002 -0.72607 D66 -2.88057 0.00000 0.00011 -0.00033 -0.00022 -2.88078 D67 1.41215 0.00001 0.00012 -0.00023 -0.00012 1.41203 D68 1.37917 0.00000 0.00009 -0.00006 0.00002 1.37919 D69 -0.77535 -0.00001 0.00010 -0.00027 -0.00017 -0.77552 D70 -2.76582 0.00000 0.00011 -0.00018 -0.00007 -2.76589 D71 -2.88706 0.00001 0.00002 -0.00001 0.00001 -2.88706 D72 1.24160 0.00000 0.00004 -0.00022 -0.00019 1.24142 D73 -0.74886 0.00001 0.00004 -0.00013 -0.00008 -0.74895 D74 -0.00138 0.00000 -0.00020 -0.00006 -0.00026 -0.00164 D75 -2.13860 0.00000 -0.00025 -0.00004 -0.00029 -2.13889 D76 2.13252 0.00000 -0.00012 0.00005 -0.00007 2.13245 D77 2.13539 0.00001 -0.00019 0.00011 -0.00008 2.13531 D78 -0.00184 0.00000 -0.00024 0.00014 -0.00010 -0.00194 D79 -2.01390 0.00000 -0.00011 0.00023 0.00011 -2.01378 D80 -2.13620 0.00001 -0.00024 0.00018 -0.00007 -2.13627 D81 2.00976 0.00000 -0.00029 0.00020 -0.00009 2.00967 D82 -0.00230 0.00001 -0.00017 0.00029 0.00012 -0.00218 D83 0.72861 -0.00001 0.00008 0.00000 0.00007 0.72868 D84 -1.37685 0.00001 0.00000 0.00014 0.00013 -1.37672 D85 2.88918 0.00000 0.00009 -0.00001 0.00008 2.88926 D86 2.88329 0.00001 0.00010 0.00009 0.00019 2.88348 D87 0.77783 0.00002 0.00002 0.00023 0.00025 0.77808 D88 -1.23933 0.00001 0.00011 0.00008 0.00019 -1.23913 D89 -1.40889 -0.00001 0.00002 -0.00020 -0.00018 -1.40907 D90 2.76883 0.00000 -0.00007 -0.00005 -0.00012 2.76871 D91 0.75168 -0.00001 0.00002 -0.00020 -0.00018 0.75150 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003501 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-8.615734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.334332 0.585890 -0.023790 2 6 0 -6.343901 -0.673654 -0.459874 3 6 0 -5.135567 -1.566767 -0.516417 4 6 0 -3.835949 -0.951118 -0.005923 5 6 0 -3.824521 0.490683 0.491964 6 6 0 -5.113761 1.307188 0.476844 7 6 0 -2.596480 -1.394960 -0.784646 8 6 0 -1.251577 -0.920807 -0.201513 9 6 0 -1.240744 0.553039 0.308423 10 6 0 -2.576185 1.303943 0.146761 11 6 0 -3.670088 -0.654435 1.467821 12 17 0 -4.934001 -1.058747 2.668648 13 1 0 -7.260874 1.158177 -0.017506 14 1 0 -7.278414 -1.115088 -0.803107 15 1 0 -5.340784 -2.498194 0.033453 16 1 0 -4.979209 -1.876061 -1.561127 17 1 0 -4.948988 2.193297 -0.154981 18 1 0 -5.308613 1.703359 1.485394 19 1 0 -2.707979 -1.013585 -1.810541 20 1 0 -2.585221 -2.490376 -0.869347 21 1 0 -0.478761 -1.060625 -0.965738 22 1 0 -0.971144 -1.587273 0.622749 23 1 0 -0.461402 1.124589 -0.208066 24 1 0 -0.957513 0.563803 1.367613 25 1 0 -2.687563 1.637345 -0.895720 26 1 0 -2.550301 2.218499 0.755168 27 1 0 -2.704386 -0.821337 1.928453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332934 0.000000 3 C 2.512698 1.503635 0.000000 4 C 2.933365 2.563763 1.525987 0.000000 5 C 2.564023 2.934101 2.639844 1.525389 0.000000 6 C 1.503562 2.512851 3.040832 2.639283 1.526122 7 C 4.298163 3.830003 2.558990 1.529604 2.587173 8 C 5.304349 5.104860 3.949913 2.591940 3.015503 9 C 5.104516 5.304458 4.510387 3.016023 2.591039 10 C 3.829928 4.298206 3.902719 2.587589 1.529346 11 C 3.295680 3.296309 2.630053 1.512433 1.512429 12 Cl 3.451809 3.453081 3.231618 2.893205 2.893032 13 H 1.089051 2.095742 3.491584 4.022359 3.537461 14 H 2.095699 1.089031 2.208619 3.537365 4.023069 15 H 3.240678 2.139758 1.100921 2.158593 3.382701 16 H 3.203274 2.126247 1.100695 2.140379 3.339156 17 H 2.126063 3.202835 3.782001 3.338925 2.140528 18 H 2.139736 3.241308 3.838088 3.382162 2.158707 19 H 4.347555 3.893556 2.806056 2.129052 2.968336 20 H 4.922826 4.194737 2.735302 2.163131 3.503676 21 H 6.155160 5.899620 4.705732 3.493415 3.965547 22 H 5.822752 5.556374 4.317470 3.001171 3.532247 23 H 5.900462 6.156368 5.402434 3.966987 3.493200 24 H 5.553978 5.821012 5.054210 3.530861 2.998640 25 H 3.894193 4.347354 4.050053 2.968277 2.129126 26 H 4.194172 4.922629 4.756971 3.504087 2.162930 27 H 4.355232 4.355684 3.527563 2.244791 2.244905 6 7 8 9 10 6 C 0.000000 7 C 3.902520 0.000000 8 C 4.510055 1.540659 0.000000 9 C 3.949351 2.612953 1.559607 0.000000 10 C 2.558956 2.855172 2.612546 1.540583 0.000000 11 C 2.629485 2.602810 2.950733 2.950239 2.603280 12 Cl 3.230166 4.183573 4.670878 4.669975 4.183481 13 H 2.208320 5.372484 6.361421 6.059240 4.689833 14 H 3.491621 4.690328 6.059903 6.361730 5.372608 15 H 3.837847 3.068813 4.389188 5.118199 4.702349 16 H 3.782130 2.551818 4.081213 4.834446 4.336338 17 H 1.100701 4.336630 4.834321 4.081209 2.551899 18 H 1.100951 4.701949 5.117758 4.388173 3.068816 19 H 4.050420 1.100154 2.172254 3.016141 3.036337 20 H 4.756810 1.098744 2.165215 3.529468 3.928030 21 H 5.401001 2.151583 1.095826 2.192719 3.350825 22 H 5.055737 2.158579 1.096461 2.180005 3.340936 23 H 4.706048 3.352481 2.192730 1.095811 2.151831 24 H 4.315147 3.339938 2.180068 1.096457 2.158330 25 H 2.807022 3.035705 3.014651 2.172318 1.100150 26 H 2.734828 3.928135 3.529471 2.165243 1.098746 27 H 3.527446 2.775175 2.580176 2.579856 2.776271 11 12 13 14 15 11 C 0.000000 12 Cl 1.789673 0.000000 13 H 4.287831 4.188617 0.000000 14 H 4.288278 4.189574 2.405246 0.000000 15 H 2.871948 3.030138 4.130181 2.523336 0.000000 16 H 3.518621 4.308253 4.098215 2.537720 1.749421 17 H 3.518330 4.306844 2.536768 4.097768 4.711592 18 H 2.871283 3.028145 2.523341 4.130496 4.445472 19 H 3.435448 5.002035 5.353539 4.681250 3.540627 20 H 3.163854 4.481489 5.991603 4.890998 2.899695 21 H 4.033828 5.749603 7.198561 6.801816 5.167616 22 H 2.978025 4.491022 6.892614 6.483647 4.502310 23 H 4.033508 5.748615 6.802224 7.200130 6.082043 24 H 2.975266 4.487518 6.481064 6.890899 5.510796 25 H 3.435686 5.002012 4.681457 5.353539 5.000563 26 H 3.164735 4.481493 4.889868 5.991334 5.527646 27 H 1.082875 2.361236 5.335430 5.335676 3.654239 16 17 18 19 20 16 H 0.000000 17 H 4.305559 0.000000 18 H 4.711905 1.749343 0.000000 19 H 2.442244 4.248187 5.000827 0.000000 20 H 2.566538 5.294762 5.527123 1.755513 0.000000 21 H 4.612316 5.588226 6.080718 2.384391 2.547677 22 H 4.573543 5.542637 5.512355 3.044112 2.376382 23 H 5.589745 4.613391 5.167033 3.490963 4.244511 24 H 5.541163 4.572244 4.499393 3.956381 4.120854 25 H 4.247167 2.443731 3.541746 2.804415 4.129074 26 H 5.294359 2.565679 2.899463 4.129661 4.981343 27 H 4.297026 4.297320 3.654093 3.743936 3.259997 21 22 23 24 25 21 H 0.000000 22 H 1.744445 0.000000 23 H 2.312905 2.881716 0.000000 24 H 2.883140 2.276431 1.744526 0.000000 25 H 3.487514 3.956009 2.385703 3.044379 0.000000 26 H 4.243283 4.122521 2.547146 2.376990 1.755567 27 H 3.658827 2.301228 3.658185 2.298852 3.744510 26 27 26 H 0.000000 27 H 3.262046 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155751 -1.309390 0.669720 2 6 0 2.155534 -1.314011 -0.663205 3 6 0 1.024740 -0.813361 -1.518525 4 6 0 -0.174085 -0.248199 -0.762190 5 6 0 -0.174576 -0.244000 0.763194 6 6 0 1.024885 -0.804456 1.522294 7 6 0 -1.518860 -0.548781 -1.426207 8 6 0 -2.736983 0.138315 -0.779907 9 6 0 -2.736448 0.143324 0.779693 10 6 0 -1.518834 -0.541708 1.428957 11 6 0 -0.041364 1.053151 -0.003027 12 17 0 1.473331 2.006369 -0.004839 13 1 0 3.022387 -1.691762 1.207090 14 1 0 3.022569 -1.698818 -1.198146 15 1 0 1.403614 -0.056863 -2.222935 16 1 0 0.670182 -1.643372 -2.148525 17 1 0 0.670971 -1.631144 2.157016 18 1 0 1.403510 -0.043915 2.222518 19 1 0 -1.654026 -1.640248 -1.398458 20 1 0 -1.475369 -0.276918 -2.489897 21 1 0 -3.643908 -0.349411 -1.154667 22 1 0 -2.790585 1.172022 -1.141576 23 1 0 -3.644035 -0.340212 1.158220 24 1 0 -2.787548 1.179411 1.134842 25 1 0 -1.654478 -1.633221 1.405949 26 1 0 -1.474963 -0.265188 2.491432 27 1 0 -0.873513 1.746073 -0.005373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1768758 0.7092727 0.6591077 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5132638313 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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 integrals in memory in canonical form, NReq= 270821510. SCF Done: E(RB+HF-LYP) = -888.356586403 A.U. after 7 cycles Convg = 0.6742D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010026 0.000028365 -0.000105207 2 6 0.000024759 -0.000007305 0.000114065 3 6 -0.000043077 0.000010640 -0.000047400 4 6 0.000140185 -0.000043365 0.000024906 5 6 -0.000225553 0.000012846 0.000041701 6 6 0.000025446 0.000063673 0.000008186 7 6 -0.000041468 0.000019461 -0.000021843 8 6 0.000009139 0.000013516 0.000016517 9 6 -0.000023111 -0.000019444 -0.000018000 10 6 0.000077584 -0.000022287 -0.000013216 11 6 0.000079979 0.000020665 -0.000077330 12 17 -0.000021031 -0.000009094 0.000001267 13 1 -0.000009676 -0.000018951 0.000014849 14 1 0.000008124 0.000006695 -0.000045346 15 1 -0.000008021 0.000003709 0.000021725 16 1 0.000001459 -0.000006842 0.000007084 17 1 0.000005868 -0.000003109 0.000000524 18 1 -0.000008208 -0.000028889 0.000000704 19 1 0.000002823 0.000002511 0.000004717 20 1 0.000000940 -0.000006457 0.000007214 21 1 0.000005812 0.000001135 0.000002419 22 1 -0.000009043 -0.000005658 0.000016639 23 1 0.000003933 0.000006227 -0.000001549 24 1 0.000000307 -0.000002076 0.000015367 25 1 -0.000004541 -0.000003113 0.000000693 26 1 0.000006797 -0.000001415 0.000010876 27 1 -0.000009453 -0.000011439 0.000020442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225553 RMS 0.000041584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043820 RMS 0.000013094 Search for a local minimum. Step number 12 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.35D+00 RLast= 7.84D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00406 0.00496 0.00598 0.00800 0.01183 Eigenvalues --- 0.01806 0.02082 0.02228 0.02431 0.02596 Eigenvalues --- 0.02791 0.03039 0.03428 0.03772 0.03899 Eigenvalues --- 0.03988 0.04197 0.04762 0.04978 0.05318 Eigenvalues --- 0.05344 0.05757 0.05853 0.07200 0.07381 Eigenvalues --- 0.08733 0.08750 0.08866 0.08895 0.09366 Eigenvalues --- 0.09678 0.09930 0.09991 0.10042 0.10881 Eigenvalues --- 0.10935 0.11788 0.12528 0.14410 0.15754 Eigenvalues --- 0.16000 0.16155 0.17147 0.20049 0.21407 Eigenvalues --- 0.21675 0.21962 0.23918 0.24574 0.27369 Eigenvalues --- 0.28184 0.29600 0.29698 0.30436 0.31047 Eigenvalues --- 0.31925 0.32196 0.32241 0.32273 0.32281 Eigenvalues --- 0.32283 0.32284 0.32284 0.32285 0.32285 Eigenvalues --- 0.32287 0.32300 0.32403 0.32570 0.32844 Eigenvalues --- 0.33683 0.33738 0.34402 0.35552 0.64013 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.79669427D-07. Quartic linear search produced a step of 0.59588. Iteration 1 RMS(Cart)= 0.00078831 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51888 -0.00002 -0.00001 -0.00001 -0.00002 2.51886 R2 2.84132 0.00000 0.00006 -0.00001 0.00005 2.84137 R3 2.05801 0.00000 0.00000 -0.00001 -0.00001 2.05800 R4 2.84146 -0.00002 -0.00006 -0.00003 -0.00009 2.84137 R5 2.05797 0.00000 0.00004 -0.00001 0.00003 2.05800 R6 2.88370 0.00002 0.00016 0.00000 0.00016 2.88386 R7 2.08044 0.00001 -0.00004 0.00007 0.00002 2.08046 R8 2.08001 -0.00001 0.00007 -0.00008 0.00000 2.08001 R9 2.88257 0.00002 0.00022 0.00007 0.00029 2.88285 R10 2.89053 -0.00003 -0.00024 -0.00004 -0.00028 2.89026 R11 2.85808 -0.00003 -0.00002 -0.00019 -0.00021 2.85787 R12 2.88395 -0.00001 -0.00018 0.00003 -0.00015 2.88381 R13 2.89005 0.00004 0.00023 0.00015 0.00038 2.89042 R14 2.85808 -0.00001 -0.00030 0.00011 -0.00019 2.85788 R15 2.08002 0.00000 -0.00008 0.00003 -0.00005 2.07997 R16 2.08050 -0.00001 0.00005 -0.00005 0.00000 2.08049 R17 2.91142 0.00000 -0.00001 0.00000 -0.00001 2.91141 R18 2.07899 0.00000 -0.00002 0.00001 -0.00001 2.07898 R19 2.07633 0.00001 0.00002 0.00000 0.00002 2.07635 R20 2.94723 -0.00002 0.00002 -0.00016 -0.00014 2.94709 R21 2.07081 0.00000 0.00000 0.00002 0.00001 2.07082 R22 2.07201 0.00001 0.00001 0.00003 0.00003 2.07205 R23 2.91128 -0.00001 -0.00005 -0.00002 -0.00007 2.91121 R24 2.07078 0.00001 0.00001 0.00003 0.00004 2.07082 R25 2.07200 0.00001 0.00002 0.00002 0.00004 2.07205 R26 2.07898 0.00000 0.00000 0.00001 0.00000 2.07898 R27 2.07633 0.00000 0.00002 0.00000 0.00002 2.07635 R28 3.38199 0.00002 0.00030 0.00002 0.00032 3.38232 R29 2.04634 0.00000 0.00001 -0.00001 0.00001 2.04635 A1 2.17496 -0.00001 -0.00012 -0.00001 -0.00013 2.17483 A2 2.08557 -0.00001 0.00006 -0.00010 -0.00004 2.08553 A3 2.02265 0.00002 0.00006 0.00010 0.00017 2.02282 A4 2.17463 0.00003 0.00015 0.00012 0.00028 2.17490 A5 2.08553 -0.00001 0.00008 -0.00007 0.00001 2.08553 A6 2.02303 -0.00002 -0.00023 -0.00005 -0.00028 2.02275 A7 2.01771 0.00000 0.00019 -0.00008 0.00011 2.01782 A8 1.91128 0.00000 -0.00008 -0.00004 -0.00012 1.91117 A9 1.89310 0.00000 -0.00011 0.00008 -0.00003 1.89307 A10 1.91027 0.00000 0.00006 -0.00003 0.00003 1.91031 A11 1.88589 0.00000 0.00000 -0.00001 -0.00002 1.88587 A12 1.83672 0.00000 -0.00009 0.00010 0.00001 1.83673 A13 2.09083 -0.00003 -0.00054 -0.00001 -0.00055 2.09028 A14 1.98530 0.00000 0.00005 0.00004 0.00009 1.98539 A15 2.09268 0.00000 -0.00015 -0.00021 -0.00036 2.09232 A16 2.02013 0.00003 0.00028 0.00006 0.00034 2.02047 A17 2.05345 0.00000 0.00042 0.00006 0.00048 2.05393 A18 2.08994 0.00004 0.00048 0.00008 0.00056 2.09050 A19 2.02091 -0.00003 -0.00031 -0.00025 -0.00056 2.02035 A20 1.98538 0.00000 -0.00010 0.00004 -0.00006 1.98533 A21 2.09178 0.00004 0.00047 0.00025 0.00072 2.09250 A22 2.05434 -0.00004 -0.00049 -0.00009 -0.00058 2.05375 A23 2.01797 -0.00002 -0.00013 -0.00008 -0.00021 2.01775 A24 1.89293 0.00001 0.00020 -0.00001 0.00019 1.89313 A25 1.91131 0.00000 -0.00003 -0.00010 -0.00012 1.91119 A26 1.88592 0.00000 -0.00006 0.00008 0.00002 1.88594 A27 1.91024 0.00000 0.00001 -0.00004 -0.00003 1.91021 A28 1.83656 0.00001 0.00002 0.00017 0.00019 1.83676 A29 2.01016 -0.00001 -0.00016 -0.00008 -0.00024 2.00992 A30 1.86714 0.00000 0.00008 0.00007 0.00015 1.86729 A31 1.91435 0.00000 0.00008 -0.00009 -0.00002 1.91434 A32 1.91212 0.00000 0.00004 0.00008 0.00013 1.91224 A33 1.90399 0.00000 0.00000 -0.00005 -0.00005 1.90394 A34 1.84913 0.00000 -0.00003 0.00008 0.00005 1.84919 A35 2.00496 0.00000 -0.00005 -0.00010 -0.00014 2.00482 A36 1.88851 0.00000 0.00007 0.00005 0.00012 1.88863 A37 1.89730 0.00000 -0.00008 0.00001 -0.00007 1.89722 A38 1.92165 0.00000 0.00007 -0.00005 0.00003 1.92168 A39 1.90375 0.00000 0.00003 -0.00001 0.00002 1.90377 A40 1.84039 0.00000 -0.00004 0.00012 0.00007 1.84046 A41 2.00455 0.00001 0.00010 0.00002 0.00012 2.00467 A42 1.92168 0.00000 0.00004 -0.00001 0.00004 1.92172 A43 1.90384 -0.00001 0.00007 -0.00007 0.00000 1.90384 A44 1.88895 -0.00001 -0.00007 -0.00001 -0.00008 1.88887 A45 1.89706 -0.00001 -0.00001 0.00000 0.00000 1.89705 A46 1.84053 0.00000 -0.00016 0.00006 -0.00009 1.84044 A47 2.00941 0.00000 0.00011 0.00014 0.00025 2.00966 A48 1.86754 -0.00001 -0.00016 0.00000 -0.00015 1.86739 A49 1.91439 0.00000 -0.00003 -0.00003 -0.00006 1.91432 A50 1.91230 0.00001 0.00012 -0.00006 0.00006 1.91237 A51 1.90411 -0.00001 -0.00004 -0.00009 -0.00013 1.90398 A52 1.84922 0.00000 -0.00001 0.00003 0.00002 1.84924 A53 2.13181 0.00000 -0.00030 -0.00016 -0.00047 2.13135 A54 2.07380 -0.00001 0.00056 -0.00012 0.00043 2.07424 A55 2.13160 -0.00003 -0.00027 0.00008 -0.00020 2.13140 A56 2.07399 0.00003 0.00000 0.00031 0.00031 2.07430 A57 1.88554 0.00000 -0.00005 -0.00008 -0.00013 1.88541 D1 0.00132 -0.00002 -0.00019 -0.00076 -0.00095 0.00037 D2 3.13976 0.00000 -0.00013 0.00006 -0.00007 3.13969 D3 -3.13991 0.00000 -0.00001 0.00025 0.00024 -3.13968 D4 -0.00148 0.00002 0.00006 0.00106 0.00112 -0.00036 D5 -0.02045 0.00001 0.00061 0.00118 0.00179 -0.01866 D6 2.10006 0.00001 0.00059 0.00122 0.00182 2.10187 D7 -2.18766 0.00002 0.00071 0.00137 0.00208 -2.18558 D8 3.12080 -0.00001 0.00044 0.00020 0.00064 3.12144 D9 -1.04188 -0.00001 0.00042 0.00025 0.00067 -1.04121 D10 0.95358 0.00000 0.00054 0.00040 0.00093 0.95452 D11 0.01892 0.00001 -0.00052 -0.00033 -0.00085 0.01807 D12 2.18597 0.00000 -0.00036 -0.00046 -0.00082 2.18515 D13 -2.10149 0.00001 -0.00056 -0.00032 -0.00088 -2.10237 D14 -3.11961 -0.00001 -0.00059 -0.00112 -0.00170 -3.12132 D15 -0.95256 -0.00002 -0.00043 -0.00124 -0.00167 -0.95424 D16 1.04316 -0.00001 -0.00063 -0.00111 -0.00174 1.04143 D17 -0.01893 0.00001 0.00079 0.00090 0.00169 -0.01725 D18 -2.51501 0.00000 0.00100 0.00073 0.00173 -2.51328 D19 1.20382 0.00000 0.00031 0.00089 0.00120 1.20503 D20 -2.18651 0.00002 0.00070 0.00103 0.00173 -2.18477 D21 1.60060 0.00001 0.00091 0.00086 0.00178 1.60238 D22 -0.96375 0.00000 0.00023 0.00102 0.00125 -0.96250 D23 2.10535 0.00001 0.00078 0.00094 0.00171 2.10706 D24 -0.39073 0.00000 0.00099 0.00077 0.00175 -0.38898 D25 -2.95508 0.00000 0.00030 0.00093 0.00123 -2.95385 D26 0.00073 -0.00002 -0.00040 -0.00046 -0.00086 -0.00013 D27 -2.48313 -0.00002 -0.00046 -0.00026 -0.00072 -2.48385 D28 2.48456 -0.00001 -0.00070 -0.00029 -0.00100 2.48356 D29 0.00070 -0.00002 -0.00077 -0.00010 -0.00086 -0.00016 D30 -3.02670 0.00000 0.00002 0.00045 0.00047 -3.02623 D31 1.12682 0.00000 0.00001 0.00034 0.00035 1.12717 D32 -0.87120 -0.00001 -0.00004 0.00026 0.00022 -0.87098 D33 0.73315 0.00001 0.00054 0.00031 0.00085 0.73400 D34 -1.39652 0.00001 0.00053 0.00021 0.00074 -1.39578 D35 2.88865 0.00001 0.00048 0.00012 0.00060 2.88925 D36 -0.44853 0.00000 0.00050 0.00019 0.00069 -0.44784 D37 -2.57819 0.00000 0.00049 0.00009 0.00057 -2.57762 D38 1.70698 0.00000 0.00044 0.00000 0.00044 1.70742 D39 0.04131 0.00001 0.00051 0.00007 0.00058 0.04189 D40 2.48010 0.00000 0.00084 -0.00055 0.00029 2.48039 D41 -2.50116 0.00001 -0.00007 0.00025 0.00017 -2.50098 D42 -0.06236 -0.00001 0.00025 -0.00037 -0.00012 -0.06248 D43 0.01840 0.00000 -0.00029 -0.00053 -0.00082 0.01758 D44 -2.10586 0.00001 -0.00041 -0.00053 -0.00094 -2.10680 D45 2.18618 -0.00001 -0.00041 -0.00075 -0.00116 2.18501 D46 2.51476 0.00000 -0.00031 -0.00083 -0.00113 2.51362 D47 0.39049 0.00000 -0.00043 -0.00082 -0.00125 0.38924 D48 -1.60065 -0.00001 -0.00043 -0.00105 -0.00148 -1.60213 D49 -1.20365 -0.00001 -0.00067 -0.00053 -0.00120 -1.20485 D50 2.95528 -0.00001 -0.00080 -0.00053 -0.00132 2.95395 D51 0.96413 -0.00002 -0.00080 -0.00075 -0.00155 0.96258 D52 -0.73498 0.00002 0.00052 0.00003 0.00055 -0.73442 D53 1.39473 0.00002 0.00063 0.00006 0.00069 1.39541 D54 -2.89012 0.00002 0.00052 0.00008 0.00060 -2.88952 D55 3.02524 0.00000 0.00024 0.00019 0.00043 3.02567 D56 -1.12824 0.00000 0.00035 0.00022 0.00056 -1.12768 D57 0.87010 0.00001 0.00024 0.00024 0.00048 0.87057 D58 0.44726 -0.00003 0.00026 -0.00021 0.00005 0.44731 D59 2.57697 -0.00002 0.00037 -0.00019 0.00018 2.57714 D60 -1.70788 -0.00002 0.00026 -0.00017 0.00009 -1.70779 D61 -0.04236 0.00001 0.00060 0.00015 0.00075 -0.04161 D62 -2.48111 0.00001 0.00113 -0.00031 0.00081 -2.48030 D63 2.50027 0.00002 0.00036 0.00051 0.00087 2.50114 D64 0.06152 0.00002 0.00089 0.00004 0.00093 0.06245 D65 -0.72607 0.00000 -0.00001 -0.00050 -0.00051 -0.72659 D66 -2.88078 0.00000 -0.00013 -0.00041 -0.00054 -2.88132 D67 1.41203 0.00000 -0.00007 -0.00058 -0.00065 1.41139 D68 1.37919 0.00000 0.00001 -0.00040 -0.00039 1.37880 D69 -0.77552 0.00000 -0.00010 -0.00031 -0.00041 -0.77593 D70 -2.76589 0.00000 -0.00004 -0.00048 -0.00052 -2.76641 D71 -2.88706 0.00000 0.00000 -0.00029 -0.00028 -2.88734 D72 1.24142 0.00000 -0.00011 -0.00019 -0.00031 1.24111 D73 -0.74895 0.00000 -0.00005 -0.00036 -0.00042 -0.74936 D74 -0.00164 0.00000 -0.00016 0.00047 0.00031 -0.00133 D75 -2.13889 0.00000 -0.00017 0.00047 0.00030 -2.13859 D76 2.13245 0.00000 -0.00004 0.00044 0.00039 2.13284 D77 2.13531 0.00000 -0.00005 0.00043 0.00038 2.13569 D78 -0.00194 0.00000 -0.00006 0.00043 0.00037 -0.00157 D79 -2.01378 0.00000 0.00007 0.00040 0.00046 -2.01332 D80 -2.13627 0.00001 -0.00004 0.00054 0.00050 -2.13577 D81 2.00967 0.00000 -0.00005 0.00054 0.00049 2.01015 D82 -0.00218 0.00000 0.00007 0.00050 0.00058 -0.00160 D83 0.72868 0.00000 0.00004 -0.00018 -0.00013 0.72855 D84 -1.37672 0.00000 0.00008 -0.00024 -0.00016 -1.37687 D85 2.88926 0.00000 0.00005 -0.00019 -0.00014 2.88911 D86 2.88348 0.00000 0.00011 -0.00018 -0.00007 2.88341 D87 0.77808 0.00000 0.00015 -0.00024 -0.00009 0.77799 D88 -1.23913 0.00000 0.00012 -0.00019 -0.00008 -1.23921 D89 -1.40907 0.00000 -0.00011 -0.00011 -0.00022 -1.40929 D90 2.76871 0.00000 -0.00007 -0.00017 -0.00024 2.76848 D91 0.75150 0.00000 -0.00011 -0.00012 -0.00023 0.75128 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004159 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-3.794926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.334123 0.586378 -0.025025 2 6 0 -6.343542 -0.673460 -0.460229 3 6 0 -5.135554 -1.567047 -0.515439 4 6 0 -3.835625 -0.951284 -0.005614 5 6 0 -3.824883 0.490662 0.492333 6 6 0 -5.113915 1.307348 0.477042 7 6 0 -2.596620 -1.394723 -0.785015 8 6 0 -1.251635 -0.920806 -0.201899 9 6 0 -1.240810 0.552931 0.308129 10 6 0 -2.576277 1.303832 0.147013 11 6 0 -3.669667 -0.654405 1.467966 12 17 0 -4.933723 -1.059684 2.668572 13 1 0 -7.260656 1.158680 -0.019610 14 1 0 -7.277719 -1.114761 -0.804601 15 1 0 -5.341295 -2.497651 0.035654 16 1 0 -4.979223 -1.877795 -1.559719 17 1 0 -4.948573 2.193992 -0.153835 18 1 0 -5.309520 1.702424 1.485875 19 1 0 -2.708426 -1.012949 -1.810720 20 1 0 -2.585340 -2.490122 -0.870100 21 1 0 -0.478778 -1.060603 -0.966097 22 1 0 -0.971371 -1.587377 0.622360 23 1 0 -0.461676 1.124649 -0.208532 24 1 0 -0.957174 0.563649 1.367235 25 1 0 -2.688000 1.637523 -0.895341 26 1 0 -2.550109 2.218219 0.755683 27 1 0 -2.704025 -0.820838 1.928904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332923 0.000000 3 C 2.512830 1.503589 0.000000 4 C 2.933815 2.563885 1.526073 0.000000 5 C 2.563807 2.933632 2.639626 1.525541 0.000000 6 C 1.503588 2.512779 3.040992 2.639773 1.526045 7 C 4.297822 3.829508 2.559013 1.529457 2.587455 8 C 5.304203 5.104452 3.949780 2.591614 3.015925 9 C 5.104307 5.303988 4.510166 3.015653 2.591378 10 C 3.829588 4.297757 3.902651 2.587431 1.529545 11 C 3.296649 3.296651 2.629759 1.512322 1.512326 12 Cl 3.453420 3.453427 3.230492 2.892895 2.892942 13 H 1.089046 2.095705 3.491632 4.022807 3.537353 14 H 2.095706 1.089048 2.208404 3.537388 4.022623 15 H 3.240467 2.139643 1.100934 2.158702 3.382022 16 H 3.203622 2.126187 1.100693 2.140439 3.339612 17 H 2.126209 3.203451 3.783006 3.339668 2.140455 18 H 2.139670 3.240578 3.837311 3.382169 2.158620 19 H 4.346520 3.892705 2.806373 2.129035 2.968396 20 H 4.922639 4.194322 2.735222 2.163001 3.503964 21 H 6.154935 5.899257 4.705862 3.493265 3.966088 22 H 5.822665 5.555850 4.316876 3.000487 3.532377 23 H 5.899919 6.155720 5.402272 3.966636 3.493467 24 H 5.554322 5.820913 5.054026 3.530612 2.999089 25 H 3.893144 4.346602 4.050199 2.968262 2.129186 26 H 4.194183 4.922437 4.756943 3.503980 2.163066 27 H 4.356112 4.356118 3.527602 2.244972 2.245015 6 7 8 9 10 6 C 0.000000 7 C 3.902660 0.000000 8 C 4.510304 1.540652 0.000000 9 C 3.949509 2.612766 1.559534 0.000000 10 C 2.559012 2.855046 2.612552 1.540546 0.000000 11 C 2.629878 2.602965 2.950643 2.949954 2.602905 12 Cl 3.230807 4.183488 4.670831 4.670099 4.183542 13 H 2.208452 5.372052 6.361275 6.059116 4.689588 14 H 3.491599 4.689504 6.059254 6.361103 5.372031 15 H 3.837257 3.069721 4.389555 5.118034 4.702021 16 H 3.783078 2.551533 4.080982 4.834565 4.337031 17 H 1.100673 4.336928 4.834421 4.080931 2.551604 18 H 1.100950 4.702030 5.118237 4.388943 3.069535 19 H 4.050187 1.100147 2.172334 3.015858 3.036059 20 H 4.757023 1.098757 2.165183 3.529329 3.927937 21 H 5.401327 2.151669 1.095833 2.192678 3.350980 22 H 5.055811 2.158531 1.096479 2.179967 3.340773 23 H 4.706030 3.352246 2.192707 1.095833 2.151756 24 H 4.315557 3.339938 2.180022 1.096481 2.158311 25 H 2.806692 3.035628 3.014805 2.172334 1.100151 26 H 2.735037 3.928010 3.529373 2.165122 1.098757 27 H 3.527698 2.776012 2.580650 2.579758 2.775910 11 12 13 14 15 11 C 0.000000 12 Cl 1.789845 0.000000 13 H 4.288982 4.190714 0.000000 14 H 4.288884 4.190499 2.405210 0.000000 15 H 2.871135 3.027561 4.129861 2.523519 0.000000 16 H 3.518309 4.306951 4.098421 2.536831 1.749437 17 H 3.518410 4.307274 2.536851 4.098324 4.711863 18 H 2.871251 3.028074 2.523702 4.129966 4.443510 19 H 3.435451 5.001819 5.352275 4.679859 3.541954 20 H 3.164202 4.481435 5.991299 4.890228 2.900988 21 H 4.033786 5.749553 7.198258 6.801074 5.168431 22 H 2.977631 4.490622 6.892609 6.483025 4.502118 23 H 4.033222 5.748760 6.801689 7.199215 6.082052 24 H 2.975134 4.487943 6.481611 6.890807 5.510461 25 H 3.435378 5.001967 4.680318 5.352459 5.000639 26 H 3.164290 4.481675 4.890087 5.991121 5.527078 27 H 1.082880 2.361294 5.336486 5.336396 3.653942 16 17 18 19 20 16 H 0.000000 17 H 4.307773 0.000000 18 H 4.711975 1.749449 0.000000 19 H 2.442843 4.248294 5.000648 0.000000 20 H 2.565383 5.295171 5.527134 1.755551 0.000000 21 H 4.612395 5.588490 6.081328 2.384740 2.547616 22 H 4.572602 5.542505 5.512530 3.044208 2.376401 23 H 5.590045 4.612887 5.167826 3.490589 4.244313 24 H 5.541172 4.571973 4.500422 3.956254 4.120936 25 H 4.248360 2.443293 3.542142 2.804164 4.128999 26 H 5.295188 2.565236 2.900617 4.129399 4.981254 27 H 4.296997 4.297092 3.654002 3.744558 3.261138 21 22 23 24 25 21 H 0.000000 22 H 1.744515 0.000000 23 H 2.312903 2.881883 0.000000 24 H 2.882966 2.276390 1.744500 0.000000 25 H 3.487914 3.956034 2.385636 3.044374 0.000000 26 H 4.243302 4.122226 2.546990 2.376771 1.755591 27 H 3.659268 2.301463 3.658098 2.298644 3.744350 26 27 26 H 0.000000 27 H 3.261289 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155273 -1.312426 0.666601 2 6 0 2.155207 -1.312591 -0.666322 3 6 0 1.025122 -0.808384 -1.520409 4 6 0 -0.174207 -0.245804 -0.762773 5 6 0 -0.174129 -0.245776 0.762767 6 6 0 1.025030 -0.808400 1.520583 7 6 0 -1.518656 -0.545491 -1.427516 8 6 0 -2.736892 0.139975 -0.779714 9 6 0 -2.736427 0.140985 0.779820 10 6 0 -1.518715 -0.545259 1.427530 11 6 0 -0.041682 1.053345 -0.000038 12 17 0 1.473170 2.006639 -0.000218 13 1 0 3.021678 -1.697018 1.202748 14 1 0 3.021699 -1.697001 -1.202461 15 1 0 1.404760 -0.049283 -2.221620 16 1 0 0.670822 -1.635875 -2.153856 17 1 0 0.670686 -1.635933 2.153917 18 1 0 1.404474 -0.049268 2.221889 19 1 0 -1.653511 -1.637048 -1.402219 20 1 0 -1.475197 -0.271174 -2.490591 21 1 0 -3.643825 -0.346734 -1.155793 22 1 0 -2.790299 1.174625 -1.138758 23 1 0 -3.643884 -0.343808 1.157109 24 1 0 -2.787961 1.176159 1.137630 25 1 0 -1.654011 -1.636759 1.401944 26 1 0 -1.475125 -0.271186 2.490663 27 1 0 -0.873739 1.746389 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1766687 0.7093422 0.6591067 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5101048479 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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 integrals in memory in canonical form, NReq= 270821510. SCF Done: E(RB+HF-LYP) = -888.356586850 A.U. after 8 cycles Convg = 0.3230D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014489 0.000004251 -0.000029777 2 6 -0.000001007 -0.000007922 0.000026576 3 6 0.000007461 -0.000017468 -0.000037925 4 6 -0.000042454 0.000025896 0.000003683 5 6 0.000034028 0.000008893 -0.000024376 6 6 -0.000012776 0.000007789 0.000019845 7 6 0.000021413 -0.000000695 -0.000006613 8 6 0.000005236 -0.000007823 0.000000865 9 6 0.000010722 0.000000265 0.000008363 10 6 -0.000011954 -0.000001000 0.000002224 11 6 -0.000008629 -0.000016367 0.000025498 12 17 0.000007039 0.000007967 -0.000013441 13 1 -0.000000748 -0.000002885 -0.000005869 14 1 0.000000798 0.000012945 -0.000016098 15 1 -0.000002913 0.000006844 0.000012965 16 1 -0.000003527 -0.000004076 0.000009012 17 1 0.000000026 0.000002909 0.000001503 18 1 -0.000004808 -0.000011491 -0.000003050 19 1 0.000004012 0.000003599 0.000003523 20 1 -0.000001322 0.000000887 0.000001908 21 1 0.000000846 -0.000002426 0.000006232 22 1 -0.000008897 -0.000000642 0.000004647 23 1 -0.000005035 -0.000000762 -0.000000019 24 1 -0.000001861 -0.000002071 0.000002985 25 1 0.000004393 -0.000003791 0.000001334 26 1 0.000000322 -0.000002214 0.000001822 27 1 -0.000004854 -0.000000613 0.000004185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042454 RMS 0.000012239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017429 RMS 0.000004153 Search for a local minimum. Step number 13 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 1.18D+00 RLast= 8.99D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00362 0.00446 0.00523 0.00799 0.01196 Eigenvalues --- 0.01808 0.01924 0.02197 0.02445 0.02598 Eigenvalues --- 0.02901 0.03057 0.03428 0.03793 0.03852 Eigenvalues --- 0.03971 0.04385 0.04767 0.04979 0.05317 Eigenvalues --- 0.05333 0.05712 0.05856 0.07223 0.07346 Eigenvalues --- 0.08734 0.08756 0.08865 0.08899 0.09384 Eigenvalues --- 0.09630 0.09930 0.10000 0.10039 0.10882 Eigenvalues --- 0.10946 0.11850 0.12538 0.15207 0.15965 Eigenvalues --- 0.16015 0.16131 0.17219 0.20013 0.21542 Eigenvalues --- 0.21691 0.21984 0.24159 0.24582 0.27555 Eigenvalues --- 0.28165 0.29604 0.29881 0.30435 0.31025 Eigenvalues --- 0.31925 0.32185 0.32236 0.32269 0.32280 Eigenvalues --- 0.32282 0.32284 0.32284 0.32285 0.32286 Eigenvalues --- 0.32288 0.32301 0.32388 0.32578 0.32867 Eigenvalues --- 0.33684 0.33799 0.34537 0.35582 0.64045 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.21114789D-08. Quartic linear search produced a step of 0.18502. Iteration 1 RMS(Cart)= 0.00038995 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51886 -0.00001 0.00000 -0.00001 -0.00002 2.51884 R2 2.84137 0.00000 0.00001 0.00000 0.00001 2.84138 R3 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R4 2.84137 0.00000 -0.00002 -0.00001 -0.00003 2.84134 R5 2.05800 0.00000 0.00001 0.00000 0.00001 2.05801 R6 2.88386 0.00001 0.00003 0.00001 0.00004 2.88390 R7 2.08046 0.00000 0.00000 0.00001 0.00001 2.08048 R8 2.08001 -0.00001 0.00000 -0.00003 -0.00003 2.07998 R9 2.88285 0.00000 0.00005 -0.00002 0.00004 2.88289 R10 2.89026 0.00002 -0.00005 0.00006 0.00001 2.89027 R11 2.85787 0.00001 -0.00004 0.00003 -0.00001 2.85786 R12 2.88381 0.00001 -0.00003 0.00003 0.00000 2.88381 R13 2.89042 -0.00001 0.00007 -0.00003 0.00004 2.89046 R14 2.85788 0.00001 -0.00004 0.00002 -0.00002 2.85786 R15 2.07997 0.00000 -0.00001 -0.00001 -0.00002 2.07996 R16 2.08049 0.00000 0.00000 -0.00001 -0.00001 2.08048 R17 2.91141 0.00000 0.00000 -0.00002 -0.00002 2.91139 R18 2.07898 0.00000 0.00000 0.00000 -0.00001 2.07897 R19 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 R20 2.94709 0.00000 -0.00003 0.00003 0.00000 2.94709 R21 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 R22 2.07205 0.00000 0.00001 -0.00001 0.00000 2.07204 R23 2.91121 0.00000 -0.00001 0.00002 0.00001 2.91122 R24 2.07082 0.00000 0.00001 -0.00001 0.00000 2.07082 R25 2.07205 0.00000 0.00001 0.00000 0.00000 2.07205 R26 2.07898 0.00000 0.00000 0.00000 0.00000 2.07898 R27 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 R28 3.38232 -0.00002 0.00006 -0.00008 -0.00002 3.38230 R29 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A1 2.17483 0.00001 -0.00002 0.00006 0.00003 2.17486 A2 2.08553 -0.00001 -0.00001 -0.00006 -0.00007 2.08546 A3 2.02282 0.00000 0.00003 0.00000 0.00003 2.02286 A4 2.17490 0.00000 0.00005 0.00001 0.00006 2.17497 A5 2.08553 -0.00001 0.00000 -0.00006 -0.00006 2.08548 A6 2.02275 0.00001 -0.00005 0.00005 -0.00001 2.02274 A7 2.01782 -0.00001 0.00002 -0.00008 -0.00006 2.01776 A8 1.91117 0.00000 -0.00002 -0.00003 -0.00005 1.91111 A9 1.89307 0.00000 0.00000 0.00003 0.00003 1.89310 A10 1.91031 0.00000 0.00001 -0.00005 -0.00005 1.91026 A11 1.88587 0.00001 0.00000 0.00009 0.00009 1.88596 A12 1.83673 0.00000 0.00000 0.00006 0.00006 1.83679 A13 2.09028 0.00001 -0.00010 0.00010 0.00000 2.09027 A14 1.98539 0.00000 0.00002 0.00000 0.00002 1.98541 A15 2.09232 0.00000 -0.00007 0.00002 -0.00005 2.09227 A16 2.02047 -0.00001 0.00006 -0.00005 0.00002 2.02049 A17 2.05393 0.00000 0.00009 -0.00007 0.00002 2.05395 A18 2.09050 -0.00001 0.00010 -0.00004 0.00006 2.09056 A19 2.02035 0.00000 -0.00010 0.00002 -0.00008 2.02027 A20 1.98533 0.00001 -0.00001 0.00006 0.00005 1.98538 A21 2.09250 -0.00001 0.00013 -0.00012 0.00001 2.09252 A22 2.05375 0.00000 -0.00011 0.00004 -0.00007 2.05369 A23 2.01775 0.00000 -0.00004 -0.00003 -0.00007 2.01768 A24 1.89313 0.00000 0.00004 0.00000 0.00004 1.89316 A25 1.91119 0.00000 -0.00002 -0.00003 -0.00005 1.91114 A26 1.88594 0.00000 0.00000 -0.00001 0.00000 1.88594 A27 1.91021 0.00000 0.00000 0.00003 0.00002 1.91024 A28 1.83676 0.00000 0.00004 0.00004 0.00008 1.83684 A29 2.00992 0.00000 -0.00004 -0.00002 -0.00006 2.00986 A30 1.86729 0.00000 0.00003 0.00002 0.00004 1.86734 A31 1.91434 0.00000 0.00000 -0.00002 -0.00002 1.91432 A32 1.91224 0.00000 0.00002 -0.00001 0.00001 1.91225 A33 1.90394 0.00000 -0.00001 0.00001 0.00000 1.90394 A34 1.84919 0.00000 0.00001 0.00003 0.00004 1.84922 A35 2.00482 0.00000 -0.00003 -0.00003 -0.00006 2.00476 A36 1.88863 0.00000 0.00002 0.00001 0.00004 1.88867 A37 1.89722 0.00000 -0.00001 -0.00004 -0.00006 1.89717 A38 1.92168 0.00000 0.00000 0.00002 0.00003 1.92170 A39 1.90377 0.00000 0.00000 0.00002 0.00002 1.90379 A40 1.84046 0.00000 0.00001 0.00002 0.00004 1.84050 A41 2.00467 0.00000 0.00002 0.00000 0.00002 2.00469 A42 1.92172 0.00000 0.00001 0.00000 0.00001 1.92172 A43 1.90384 0.00000 0.00000 0.00002 0.00002 1.90386 A44 1.88887 0.00000 -0.00001 -0.00006 -0.00007 1.88880 A45 1.89705 0.00000 0.00000 0.00001 0.00001 1.89706 A46 1.84044 0.00000 -0.00002 0.00004 0.00002 1.84046 A47 2.00966 0.00000 0.00005 0.00002 0.00007 2.00972 A48 1.86739 0.00000 -0.00003 -0.00003 -0.00006 1.86733 A49 1.91432 0.00000 -0.00001 0.00002 0.00001 1.91433 A50 1.91237 0.00000 0.00001 -0.00003 -0.00002 1.91235 A51 1.90398 0.00000 -0.00002 0.00000 -0.00002 1.90396 A52 1.84924 0.00000 0.00000 0.00002 0.00002 1.84926 A53 2.13135 0.00000 -0.00009 0.00004 -0.00005 2.13130 A54 2.07424 0.00000 0.00008 0.00004 0.00012 2.07436 A55 2.13140 0.00000 -0.00004 -0.00005 -0.00009 2.13132 A56 2.07430 0.00000 0.00006 -0.00002 0.00004 2.07433 A57 1.88541 0.00000 -0.00002 0.00000 -0.00002 1.88539 D1 0.00037 -0.00001 -0.00018 -0.00030 -0.00048 -0.00011 D2 3.13969 0.00000 -0.00001 -0.00004 -0.00005 3.13963 D3 -3.13968 0.00000 0.00004 0.00003 0.00008 -3.13960 D4 -0.00036 0.00001 0.00021 0.00030 0.00051 0.00014 D5 -0.01866 0.00001 0.00033 0.00074 0.00107 -0.01759 D6 2.10187 0.00001 0.00034 0.00071 0.00104 2.10292 D7 -2.18558 0.00001 0.00039 0.00075 0.00113 -2.18445 D8 3.12144 0.00000 0.00012 0.00041 0.00053 3.12197 D9 -1.04121 0.00000 0.00012 0.00038 0.00050 -1.04071 D10 0.95452 0.00000 0.00017 0.00042 0.00059 0.95511 D11 0.01807 0.00000 -0.00016 -0.00026 -0.00041 0.01766 D12 2.18515 -0.00001 -0.00015 -0.00041 -0.00056 2.18459 D13 -2.10237 0.00000 -0.00016 -0.00035 -0.00051 -2.10288 D14 -3.12132 0.00000 -0.00032 -0.00051 -0.00083 -3.12214 D15 -0.95424 -0.00001 -0.00031 -0.00067 -0.00098 -0.95522 D16 1.04143 -0.00001 -0.00032 -0.00060 -0.00092 1.04050 D17 -0.01725 0.00000 0.00031 0.00033 0.00064 -0.01660 D18 -2.51328 0.00000 0.00032 0.00027 0.00059 -2.51269 D19 1.20503 0.00000 0.00022 0.00038 0.00061 1.20563 D20 -2.18477 0.00000 0.00032 0.00047 0.00079 -2.18398 D21 1.60238 0.00000 0.00033 0.00042 0.00075 1.60312 D22 -0.96250 0.00001 0.00023 0.00053 0.00076 -0.96174 D23 2.10706 0.00000 0.00032 0.00039 0.00070 2.10776 D24 -0.38898 0.00000 0.00032 0.00033 0.00066 -0.38832 D25 -2.95385 0.00001 0.00023 0.00044 0.00067 -2.95318 D26 -0.00013 0.00000 -0.00016 0.00011 -0.00005 -0.00017 D27 -2.48385 0.00000 -0.00013 0.00003 -0.00011 -2.48396 D28 2.48356 0.00001 -0.00018 0.00019 0.00000 2.48356 D29 -0.00016 0.00000 -0.00016 0.00010 -0.00006 -0.00022 D30 -3.02623 0.00001 0.00009 0.00015 0.00024 -3.02599 D31 1.12717 0.00001 0.00007 0.00017 0.00023 1.12741 D32 -0.87098 0.00000 0.00004 0.00014 0.00018 -0.87080 D33 0.73400 0.00000 0.00016 0.00004 0.00020 0.73420 D34 -1.39578 0.00000 0.00014 0.00006 0.00020 -1.39559 D35 2.88925 0.00000 0.00011 0.00003 0.00014 2.88939 D36 -0.44784 0.00000 0.00013 0.00007 0.00020 -0.44763 D37 -2.57762 0.00000 0.00011 0.00009 0.00020 -2.57742 D38 1.70742 0.00000 0.00008 0.00006 0.00014 1.70756 D39 0.04189 -0.00001 0.00011 -0.00020 -0.00009 0.04180 D40 2.48039 0.00000 0.00005 -0.00006 -0.00001 2.48038 D41 -2.50098 0.00000 0.00003 -0.00011 -0.00008 -2.50106 D42 -0.06248 0.00000 -0.00002 0.00003 0.00000 -0.06248 D43 0.01758 -0.00001 -0.00015 -0.00062 -0.00077 0.01681 D44 -2.10680 0.00000 -0.00017 -0.00059 -0.00076 -2.10756 D45 2.18501 -0.00001 -0.00022 -0.00065 -0.00087 2.18415 D46 2.51362 0.00000 -0.00021 -0.00055 -0.00075 2.51287 D47 0.38924 0.00000 -0.00023 -0.00052 -0.00075 0.38849 D48 -1.60213 0.00000 -0.00027 -0.00058 -0.00085 -1.60298 D49 -1.20485 0.00000 -0.00022 -0.00056 -0.00079 -1.20564 D50 2.95395 0.00000 -0.00024 -0.00054 -0.00078 2.95317 D51 0.96258 0.00000 -0.00029 -0.00060 -0.00089 0.96170 D52 -0.73442 0.00000 0.00010 -0.00004 0.00006 -0.73436 D53 1.39541 0.00000 0.00013 -0.00009 0.00003 1.39544 D54 -2.88952 0.00000 0.00011 -0.00008 0.00003 -2.88949 D55 3.02567 0.00000 0.00008 -0.00009 -0.00001 3.02566 D56 -1.12768 0.00000 0.00010 -0.00014 -0.00003 -1.12771 D57 0.87057 0.00000 0.00009 -0.00012 -0.00004 0.87054 D58 0.44731 0.00000 0.00001 -0.00001 0.00000 0.44731 D59 2.57714 0.00000 0.00003 -0.00006 -0.00003 2.57712 D60 -1.70779 0.00000 0.00002 -0.00005 -0.00003 -1.70782 D61 -0.04161 0.00000 0.00014 -0.00006 0.00008 -0.04152 D62 -2.48030 0.00000 0.00015 0.00006 0.00021 -2.48009 D63 2.50114 0.00000 0.00016 -0.00007 0.00009 2.50123 D64 0.06245 0.00000 0.00017 0.00004 0.00022 0.06266 D65 -0.72659 0.00000 -0.00010 -0.00025 -0.00035 -0.72694 D66 -2.88132 0.00000 -0.00010 -0.00027 -0.00037 -2.88169 D67 1.41139 0.00000 -0.00012 -0.00028 -0.00040 1.41098 D68 1.37880 0.00000 -0.00007 -0.00025 -0.00032 1.37848 D69 -0.77593 0.00000 -0.00008 -0.00027 -0.00035 -0.77628 D70 -2.76641 0.00000 -0.00010 -0.00029 -0.00038 -2.76679 D71 -2.88734 0.00000 -0.00005 -0.00022 -0.00028 -2.88761 D72 1.24111 0.00000 -0.00006 -0.00024 -0.00030 1.24081 D73 -0.74936 0.00000 -0.00008 -0.00026 -0.00033 -0.74970 D74 -0.00133 0.00000 0.00006 0.00030 0.00036 -0.00097 D75 -2.13859 0.00000 0.00006 0.00038 0.00044 -2.13815 D76 2.13284 0.00000 0.00007 0.00033 0.00040 2.13324 D77 2.13569 0.00000 0.00007 0.00032 0.00039 2.13608 D78 -0.00157 0.00000 0.00007 0.00040 0.00046 -0.00110 D79 -2.01332 0.00000 0.00009 0.00034 0.00043 -2.01289 D80 -2.13577 0.00000 0.00009 0.00037 0.00046 -2.13531 D81 2.01015 0.00001 0.00009 0.00045 0.00054 2.01069 D82 -0.00160 0.00000 0.00011 0.00039 0.00050 -0.00110 D83 0.72855 0.00000 -0.00002 -0.00017 -0.00020 0.72835 D84 -1.37687 0.00000 -0.00003 -0.00012 -0.00015 -1.37702 D85 2.88911 0.00000 -0.00003 -0.00013 -0.00015 2.88896 D86 2.88341 0.00000 -0.00001 -0.00022 -0.00023 2.88318 D87 0.77799 0.00000 -0.00002 -0.00017 -0.00018 0.77781 D88 -1.23921 0.00000 -0.00001 -0.00017 -0.00019 -1.23939 D89 -1.40929 0.00000 -0.00004 -0.00020 -0.00024 -1.40952 D90 2.76848 0.00000 -0.00004 -0.00015 -0.00019 2.76829 D91 0.75128 0.00000 -0.00004 -0.00015 -0.00019 0.75108 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001862 0.001800 NO RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-6.054220D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.333969 0.586541 -0.025548 2 6 0 -6.343401 -0.673368 -0.460522 3 6 0 -5.135574 -1.567182 -0.515188 4 6 0 -3.835604 -0.951304 -0.005547 5 6 0 -3.824924 0.490647 0.492448 6 6 0 -5.113980 1.307299 0.477369 7 6 0 -2.596656 -1.394640 -0.785111 8 6 0 -1.251677 -0.920834 -0.201924 9 6 0 -1.240797 0.552970 0.307912 10 6 0 -2.576326 1.303819 0.147012 11 6 0 -3.669517 -0.654438 1.468016 12 17 0 -4.933508 -1.059757 2.668661 13 1 0 -7.260479 1.158880 -0.020518 14 1 0 -7.277470 -1.114430 -0.805502 15 1 0 -5.341519 -2.497393 0.036503 16 1 0 -4.979252 -1.878573 -1.559262 17 1 0 -4.948495 2.194374 -0.152849 18 1 0 -5.309950 1.701595 1.486430 19 1 0 -2.708471 -1.012697 -1.810748 20 1 0 -2.585404 -2.490030 -0.870334 21 1 0 -0.478734 -1.060826 -0.965998 22 1 0 -0.971659 -1.587345 0.622465 23 1 0 -0.461858 1.124680 -0.209052 24 1 0 -0.956882 0.563857 1.366944 25 1 0 -2.688210 1.637501 -0.895325 26 1 0 -2.550080 2.218197 0.755692 27 1 0 -2.703863 -0.820761 1.928969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332915 0.000000 3 C 2.512850 1.503574 0.000000 4 C 2.933802 2.563844 1.526094 0.000000 5 C 2.563751 2.933566 2.639658 1.525560 0.000000 6 C 1.503592 2.512799 3.041098 2.639837 1.526045 7 C 4.297618 3.829319 2.559050 1.529463 2.587490 8 C 5.304053 5.104289 3.949755 2.591558 3.015963 9 C 5.104186 5.303863 4.510191 3.015646 2.591457 10 C 3.829378 4.297582 3.902679 2.587399 1.529566 11 C 3.296978 3.296858 2.629738 1.512316 1.512317 12 Cl 3.454034 3.453822 3.230357 2.892844 2.892856 13 H 1.089045 2.095655 3.491609 4.022794 3.537331 14 H 2.095668 1.089051 2.208389 3.537369 4.022564 15 H 3.240286 2.139595 1.100940 2.158690 3.381765 16 H 3.203798 2.126182 1.100678 2.140512 3.339939 17 H 2.126234 3.203806 3.783595 3.339987 2.140446 18 H 2.139635 3.240230 3.836897 3.381946 2.158633 19 H 4.346117 3.892424 2.806557 2.129072 2.968370 20 H 4.922468 4.194132 2.735168 2.162992 3.504000 21 H 6.154839 5.899148 4.705932 3.493285 3.966248 22 H 5.822376 5.555521 4.316578 3.000188 3.532148 23 H 5.899572 6.155384 5.402172 3.966520 3.493467 24 H 5.554513 5.821077 5.054228 3.530791 2.999295 25 H 3.892632 4.346215 4.050196 2.968186 2.129157 26 H 4.194097 4.922358 4.756996 3.503968 2.163089 27 H 4.356409 4.356332 3.527643 2.245046 2.245030 6 7 8 9 10 6 C 0.000000 7 C 3.902724 0.000000 8 C 4.510366 1.540639 0.000000 9 C 3.949592 2.612707 1.559535 0.000000 10 C 2.559069 2.854986 2.612572 1.540552 0.000000 11 C 2.629880 2.602980 2.950528 2.949975 2.602861 12 Cl 3.230679 4.183487 4.670701 4.670133 4.183481 13 H 2.208478 5.371807 6.361118 6.059007 4.689388 14 H 3.491592 4.689238 6.059040 6.360922 5.371775 15 H 3.836903 3.070080 4.389670 5.118037 4.701885 16 H 3.783623 2.551522 4.080986 4.834748 4.337401 17 H 1.100665 4.337271 4.834604 4.080873 2.551507 18 H 1.100944 4.701971 5.118325 4.389333 3.070010 19 H 4.050227 1.100143 2.172326 3.015642 3.035874 20 H 4.757069 1.098758 2.165173 3.529317 3.927896 21 H 5.401559 2.151685 1.095832 2.192698 3.351154 22 H 5.055575 2.158476 1.096478 2.179983 3.340634 23 H 4.706035 3.352041 2.192713 1.095833 2.151708 24 H 4.315729 3.340046 2.180036 1.096483 2.158328 25 H 2.806721 3.035525 3.014882 2.172324 1.100150 26 H 2.735102 3.927956 3.529362 2.165112 1.098758 27 H 3.527668 2.776159 2.580614 2.579831 2.775874 11 12 13 14 15 11 C 0.000000 12 Cl 1.789835 0.000000 13 H 4.289390 4.191519 0.000000 14 H 4.289265 4.191295 2.405084 0.000000 15 H 2.870767 3.026802 4.129648 2.523779 0.000000 16 H 3.518284 4.306726 4.098518 2.536509 1.749469 17 H 3.518341 4.307032 2.536736 4.098569 4.712007 18 H 2.870932 3.027283 2.523885 4.129659 4.442385 19 H 3.435440 5.001811 5.351770 4.679383 3.542542 20 H 3.164265 4.481491 5.991081 4.889986 2.901479 21 H 4.033692 5.749415 7.198131 6.800842 5.168696 22 H 2.977198 4.490158 6.892346 6.482745 4.501913 23 H 4.033224 5.748796 6.801320 7.198745 6.082007 24 H 2.975374 4.488224 6.481855 6.891009 5.510569 25 H 3.435306 5.001856 4.679744 5.351869 5.000571 26 H 3.164266 4.481648 4.890042 5.990989 5.526859 27 H 1.082880 2.361267 5.336874 5.336801 3.653732 16 17 18 19 20 16 H 0.000000 17 H 4.309042 0.000000 18 H 4.712028 1.749491 0.000000 19 H 2.443242 4.248722 5.000645 0.000000 20 H 2.564958 5.295529 5.526952 1.755573 0.000000 21 H 4.612520 5.588945 6.081613 2.384879 2.547516 22 H 4.572258 5.542358 5.512197 3.044217 2.376439 23 H 5.590120 4.612733 5.168315 3.490140 4.244157 24 H 5.541444 4.571798 4.500881 3.956173 4.121131 25 H 4.248819 2.443412 3.542652 2.803918 4.128887 26 H 5.295604 2.564841 2.901334 4.129211 4.981226 27 H 4.296989 4.296903 3.653739 3.744642 3.261378 21 22 23 24 25 21 H 0.000000 22 H 1.744538 0.000000 23 H 2.312939 2.882082 0.000000 24 H 2.882852 2.276430 1.744516 0.000000 25 H 3.488230 3.955991 2.385497 3.044351 0.000000 26 H 4.243429 4.122052 2.546994 2.376710 1.755604 27 H 3.659190 2.301116 3.658205 2.298909 3.744320 26 27 26 H 0.000000 27 H 3.261211 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155063 -1.312980 -0.666449 2 6 0 -2.155064 -1.312767 0.666466 3 6 0 -1.025262 -0.807942 1.520536 4 6 0 0.174164 -0.245660 0.762789 5 6 0 0.174015 -0.245771 -0.762771 6 6 0 -1.025222 -0.808263 -1.520562 7 6 0 1.518594 -0.545486 1.427522 8 6 0 2.736811 0.139991 0.779727 9 6 0 2.736445 0.140643 -0.779808 10 6 0 1.518613 -0.545454 -1.427464 11 6 0 0.041784 1.053424 -0.000073 12 17 0 -1.473003 2.006802 0.000027 13 1 0 -3.021366 -1.697981 -1.202464 14 1 0 -3.021311 -1.697718 1.202619 15 1 0 -1.405190 -0.048379 2.221098 16 1 0 -0.671067 -1.634975 2.154614 17 1 0 -0.670861 -1.635369 -2.154428 18 1 0 -1.405111 -0.048825 -2.221287 19 1 0 1.653422 -1.637041 1.402164 20 1 0 1.475141 -0.271188 2.490603 21 1 0 3.643782 -0.346492 1.156003 22 1 0 2.789966 1.174727 1.138559 23 1 0 3.643770 -0.344523 -1.156936 24 1 0 2.788292 1.175716 -1.137870 25 1 0 1.653734 -1.636972 -1.401754 26 1 0 1.475101 -0.271467 -2.490623 27 1 0 0.873865 1.746438 -0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1765594 0.7093811 0.6591087 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5097765027 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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 integrals in memory in canonical form, NReq= 270821510. SCF Done: E(RB+HF-LYP) = -888.356586935 A.U. after 13 cycles Convg = 0.7561D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005490 0.000001145 0.000009134 2 6 -0.000005816 -0.000003394 -0.000014958 3 6 0.000013402 -0.000014893 -0.000009159 4 6 -0.000050031 0.000024772 -0.000003463 5 6 0.000060977 0.000002976 -0.000021762 6 6 -0.000011906 -0.000004095 0.000000650 7 6 0.000021906 -0.000000617 -0.000000043 8 6 -0.000001279 -0.000005853 0.000003281 9 6 0.000011023 0.000000514 0.000006536 10 6 -0.000025429 -0.000000436 0.000000504 11 6 -0.000010614 -0.000011593 0.000033929 12 17 -0.000000904 0.000004423 -0.000011782 13 1 0.000002601 0.000005658 -0.000013088 14 1 0.000000139 0.000007380 -0.000005473 15 1 -0.000001620 0.000004651 0.000004017 16 1 0.000000021 -0.000003749 0.000005202 17 1 -0.000003169 0.000006440 0.000003514 18 1 -0.000003007 -0.000004922 -0.000002570 19 1 0.000000714 0.000002190 0.000001217 20 1 -0.000000575 0.000002342 0.000000186 21 1 0.000001767 -0.000001884 0.000007366 22 1 -0.000003578 0.000000088 0.000003991 23 1 -0.000001842 -0.000002997 0.000002283 24 1 -0.000000566 -0.000003536 0.000000808 25 1 0.000006366 0.000000247 0.000001355 26 1 -0.000001294 -0.000002295 0.000000148 27 1 -0.000002777 -0.000002562 -0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060977 RMS 0.000012138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014998 RMS 0.000003964 Search for a local minimum. Step number 14 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Trust test= 1.40D+00 RLast= 4.70D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00182 0.00434 0.00522 0.00799 0.01174 Eigenvalues --- 0.01807 0.02094 0.02250 0.02440 0.02617 Eigenvalues --- 0.02887 0.03229 0.03438 0.03800 0.03857 Eigenvalues --- 0.03966 0.04340 0.04766 0.04972 0.05316 Eigenvalues --- 0.05341 0.05771 0.05867 0.07211 0.07347 Eigenvalues --- 0.08736 0.08762 0.08882 0.08907 0.09414 Eigenvalues --- 0.09602 0.09930 0.10002 0.10120 0.10906 Eigenvalues --- 0.11108 0.11864 0.12547 0.15287 0.15812 Eigenvalues --- 0.16040 0.16394 0.17399 0.20431 0.21470 Eigenvalues --- 0.21814 0.22120 0.24360 0.24762 0.27280 Eigenvalues --- 0.28197 0.29641 0.30099 0.30475 0.30972 Eigenvalues --- 0.31924 0.32228 0.32264 0.32278 0.32282 Eigenvalues --- 0.32284 0.32284 0.32285 0.32286 0.32287 Eigenvalues --- 0.32302 0.32333 0.32465 0.32664 0.32890 Eigenvalues --- 0.33691 0.33785 0.34489 0.35590 0.64208 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33805446D-07. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00117435 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51884 0.00000 -0.00003 0.00003 0.00000 2.51885 R2 2.84138 0.00000 0.00002 -0.00001 0.00001 2.84139 R3 2.05800 0.00000 0.00000 0.00001 0.00001 2.05800 R4 2.84134 0.00000 -0.00006 0.00004 -0.00002 2.84133 R5 2.05801 0.00000 0.00001 0.00000 0.00001 2.05802 R6 2.88390 0.00000 0.00008 -0.00001 0.00007 2.88397 R7 2.08048 0.00000 0.00002 -0.00001 0.00001 2.08048 R8 2.07998 -0.00001 -0.00006 0.00001 -0.00005 2.07993 R9 2.88289 0.00000 0.00007 -0.00005 0.00003 2.88292 R10 2.89027 0.00001 0.00002 0.00000 0.00002 2.89029 R11 2.85786 0.00001 -0.00002 0.00002 0.00000 2.85786 R12 2.88381 0.00001 0.00000 0.00003 0.00003 2.88384 R13 2.89046 -0.00001 0.00008 -0.00003 0.00004 2.89050 R14 2.85786 0.00001 -0.00004 0.00003 -0.00001 2.85786 R15 2.07996 0.00000 -0.00003 0.00000 -0.00004 2.07992 R16 2.08048 0.00000 -0.00002 0.00001 -0.00001 2.08047 R17 2.91139 0.00000 -0.00005 -0.00002 -0.00007 2.91132 R18 2.07897 0.00000 -0.00001 0.00001 0.00000 2.07897 R19 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07635 R20 2.94709 0.00000 0.00000 -0.00003 -0.00003 2.94707 R21 2.07082 0.00000 0.00000 0.00000 -0.00001 2.07082 R22 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R23 2.91122 0.00001 0.00002 0.00004 0.00007 2.91129 R24 2.07082 0.00000 0.00000 0.00000 0.00000 2.07083 R25 2.07205 0.00000 0.00001 -0.00001 0.00000 2.07205 R26 2.07898 0.00000 -0.00001 0.00000 0.00000 2.07898 R27 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07634 R28 3.38230 -0.00001 -0.00004 0.00003 -0.00001 3.38229 R29 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A1 2.17486 0.00000 0.00007 0.00000 0.00007 2.17493 A2 2.08546 0.00000 -0.00014 0.00005 -0.00009 2.08537 A3 2.02286 0.00000 0.00007 -0.00005 0.00002 2.02288 A4 2.17497 -0.00001 0.00013 -0.00003 0.00009 2.17506 A5 2.08548 0.00000 -0.00011 0.00002 -0.00009 2.08538 A6 2.02274 0.00001 -0.00001 0.00001 0.00000 2.02274 A7 2.01776 0.00000 -0.00011 0.00001 -0.00010 2.01766 A8 1.91111 0.00000 -0.00011 0.00002 -0.00009 1.91102 A9 1.89310 0.00000 0.00005 0.00000 0.00006 1.89316 A10 1.91026 0.00000 -0.00009 0.00003 -0.00006 1.91020 A11 1.88596 0.00000 0.00017 -0.00004 0.00014 1.88609 A12 1.83679 0.00000 0.00012 -0.00003 0.00008 1.83687 A13 2.09027 0.00001 -0.00001 0.00003 0.00002 2.09030 A14 1.98541 0.00000 0.00003 0.00003 0.00006 1.98547 A15 2.09227 0.00000 -0.00009 -0.00004 -0.00013 2.09214 A16 2.02049 -0.00001 0.00003 -0.00004 -0.00001 2.02048 A17 2.05395 0.00000 0.00004 0.00000 0.00004 2.05398 A18 2.09056 -0.00001 0.00012 -0.00003 0.00010 2.09066 A19 2.02027 0.00001 -0.00016 0.00002 -0.00014 2.02013 A20 1.98538 0.00000 0.00010 -0.00001 0.00009 1.98546 A21 2.09252 -0.00001 0.00002 -0.00007 -0.00004 2.09247 A22 2.05369 0.00001 -0.00013 0.00009 -0.00005 2.05364 A23 2.01768 0.00000 -0.00015 0.00003 -0.00012 2.01756 A24 1.89316 0.00000 0.00007 0.00001 0.00008 1.89325 A25 1.91114 0.00000 -0.00010 -0.00004 -0.00013 1.91101 A26 1.88594 0.00000 -0.00001 0.00009 0.00008 1.88602 A27 1.91024 0.00000 0.00005 -0.00003 0.00002 1.91026 A28 1.83684 0.00000 0.00016 -0.00007 0.00009 1.83693 A29 2.00986 0.00000 -0.00012 -0.00005 -0.00018 2.00969 A30 1.86734 0.00000 0.00009 -0.00003 0.00006 1.86739 A31 1.91432 0.00000 -0.00004 0.00003 -0.00001 1.91430 A32 1.91225 0.00000 0.00002 0.00005 0.00007 1.91232 A33 1.90394 0.00000 0.00000 0.00002 0.00002 1.90396 A34 1.84922 0.00000 0.00007 0.00000 0.00007 1.84929 A35 2.00476 0.00000 -0.00012 -0.00003 -0.00015 2.00461 A36 1.88867 0.00000 0.00007 0.00005 0.00012 1.88879 A37 1.89717 0.00000 -0.00012 0.00002 -0.00009 1.89707 A38 1.92170 0.00000 0.00005 -0.00001 0.00004 1.92174 A39 1.90379 0.00000 0.00004 0.00000 0.00004 1.90383 A40 1.84050 0.00000 0.00008 -0.00002 0.00006 1.84056 A41 2.00469 0.00000 0.00003 0.00000 0.00003 2.00472 A42 1.92172 0.00000 0.00001 -0.00001 0.00001 1.92173 A43 1.90386 0.00000 0.00003 -0.00005 -0.00002 1.90384 A44 1.88880 0.00000 -0.00014 0.00002 -0.00013 1.88868 A45 1.89706 0.00000 0.00002 0.00004 0.00007 1.89713 A46 1.84046 0.00000 0.00004 -0.00001 0.00003 1.84049 A47 2.00972 0.00000 0.00014 0.00004 0.00018 2.00990 A48 1.86733 0.00000 -0.00012 0.00003 -0.00009 1.86723 A49 1.91433 0.00000 0.00001 -0.00003 -0.00001 1.91432 A50 1.91235 0.00000 -0.00004 -0.00002 -0.00006 1.91229 A51 1.90396 0.00000 -0.00004 0.00000 -0.00004 1.90392 A52 1.84926 0.00000 0.00004 -0.00003 0.00001 1.84927 A53 2.13130 0.00000 -0.00009 -0.00015 -0.00024 2.13106 A54 2.07436 0.00000 0.00025 0.00000 0.00025 2.07461 A55 2.13132 0.00001 -0.00018 -0.00005 -0.00023 2.13109 A56 2.07433 -0.00001 0.00007 0.00007 0.00014 2.07448 A57 1.88539 0.00000 -0.00005 0.00009 0.00004 1.88543 D1 -0.00011 0.00000 -0.00096 0.00026 -0.00070 -0.00081 D2 3.13963 0.00000 -0.00010 -0.00008 -0.00018 3.13945 D3 -3.13960 0.00000 0.00015 -0.00009 0.00006 -3.13954 D4 0.00014 0.00000 0.00101 -0.00043 0.00058 0.00072 D5 -0.01759 0.00000 0.00214 0.00055 0.00269 -0.01489 D6 2.10292 0.00000 0.00209 0.00069 0.00278 2.10570 D7 -2.18445 0.00000 0.00227 0.00060 0.00287 -2.18158 D8 3.12197 0.00000 0.00106 0.00090 0.00196 3.12393 D9 -1.04071 0.00001 0.00101 0.00104 0.00205 -1.03866 D10 0.95511 0.00000 0.00119 0.00094 0.00213 0.95724 D11 0.01766 0.00000 -0.00083 -0.00092 -0.00175 0.01591 D12 2.18459 0.00000 -0.00113 -0.00085 -0.00198 2.18261 D13 -2.10288 0.00000 -0.00102 -0.00088 -0.00190 -2.10478 D14 -3.12214 0.00000 -0.00166 -0.00059 -0.00225 -3.12439 D15 -0.95522 0.00000 -0.00196 -0.00052 -0.00248 -0.95770 D16 1.04050 0.00000 -0.00185 -0.00055 -0.00240 1.03810 D17 -0.01660 0.00000 0.00128 0.00074 0.00203 -0.01458 D18 -2.51269 0.00000 0.00119 0.00073 0.00192 -2.51077 D19 1.20563 0.00001 0.00121 0.00076 0.00197 1.20761 D20 -2.18398 0.00000 0.00159 0.00069 0.00227 -2.18170 D21 1.60312 0.00000 0.00149 0.00067 0.00216 1.60529 D22 -0.96174 0.00001 0.00152 0.00070 0.00222 -0.95952 D23 2.10776 0.00000 0.00141 0.00073 0.00214 2.10990 D24 -0.38832 0.00000 0.00131 0.00071 0.00203 -0.38629 D25 -2.95318 0.00001 0.00134 0.00074 0.00208 -2.95110 D26 -0.00017 0.00000 -0.00009 0.00001 -0.00008 -0.00026 D27 -2.48396 0.00000 -0.00021 0.00004 -0.00017 -2.48413 D28 2.48356 0.00001 0.00000 0.00005 0.00005 2.48362 D29 -0.00022 0.00000 -0.00011 0.00008 -0.00003 -0.00025 D30 -3.02599 0.00000 0.00047 0.00015 0.00063 -3.02536 D31 1.12741 0.00000 0.00047 0.00015 0.00062 1.12802 D32 -0.87080 0.00000 0.00035 0.00016 0.00051 -0.87029 D33 0.73420 0.00000 0.00040 0.00011 0.00051 0.73471 D34 -1.39559 0.00000 0.00039 0.00011 0.00050 -1.39509 D35 2.88939 0.00000 0.00028 0.00011 0.00039 2.88979 D36 -0.44763 0.00000 0.00041 0.00011 0.00051 -0.44712 D37 -2.57742 0.00000 0.00040 0.00010 0.00050 -2.57692 D38 1.70756 0.00000 0.00029 0.00011 0.00040 1.70796 D39 0.04180 -0.00001 -0.00018 -0.00009 -0.00027 0.04153 D40 2.48038 -0.00001 -0.00002 -0.00014 -0.00016 2.48022 D41 -2.50106 -0.00001 -0.00015 -0.00006 -0.00022 -2.50128 D42 -0.06248 0.00000 0.00001 -0.00011 -0.00011 -0.06258 D43 0.01681 0.00000 -0.00153 -0.00065 -0.00219 0.01463 D44 -2.10756 -0.00001 -0.00152 -0.00075 -0.00227 -2.10984 D45 2.18415 -0.00001 -0.00173 -0.00070 -0.00244 2.18171 D46 2.51287 0.00000 -0.00151 -0.00067 -0.00218 2.51069 D47 0.38849 0.00000 -0.00150 -0.00077 -0.00227 0.38622 D48 -1.60298 0.00000 -0.00171 -0.00072 -0.00243 -1.60542 D49 -1.20564 0.00000 -0.00157 -0.00063 -0.00220 -1.20784 D50 2.95317 0.00000 -0.00156 -0.00073 -0.00229 2.95088 D51 0.96170 0.00000 -0.00177 -0.00068 -0.00245 0.95924 D52 -0.73436 0.00000 0.00012 0.00001 0.00013 -0.73424 D53 1.39544 0.00000 0.00006 0.00004 0.00010 1.39555 D54 -2.88949 0.00000 0.00006 0.00000 0.00006 -2.88943 D55 3.02566 0.00000 -0.00001 0.00005 0.00004 3.02570 D56 -1.12771 0.00000 -0.00007 0.00007 0.00001 -1.12771 D57 0.87054 0.00000 -0.00007 0.00004 -0.00003 0.87050 D58 0.44731 0.00001 -0.00001 0.00006 0.00006 0.44736 D59 2.57712 0.00000 -0.00006 0.00009 0.00003 2.57715 D60 -1.70782 0.00000 -0.00006 0.00005 -0.00001 -1.70783 D61 -0.04152 0.00000 0.00017 0.00018 0.00034 -0.04118 D62 -2.48009 0.00000 0.00042 -0.00003 0.00039 -2.47970 D63 2.50123 0.00000 0.00018 0.00019 0.00036 2.50159 D64 0.06266 0.00000 0.00043 -0.00003 0.00041 0.06307 D65 -0.72694 0.00000 -0.00069 -0.00042 -0.00111 -0.72805 D66 -2.88169 0.00000 -0.00074 -0.00041 -0.00115 -2.88285 D67 1.41098 0.00000 -0.00081 -0.00043 -0.00124 1.40975 D68 1.37848 0.00000 -0.00065 -0.00046 -0.00111 1.37737 D69 -0.77628 0.00000 -0.00070 -0.00046 -0.00115 -0.77743 D70 -2.76679 0.00000 -0.00076 -0.00047 -0.00124 -2.76802 D71 -2.88761 0.00000 -0.00055 -0.00043 -0.00098 -2.88859 D72 1.24081 0.00000 -0.00060 -0.00042 -0.00102 1.23979 D73 -0.74970 0.00000 -0.00067 -0.00044 -0.00110 -0.75080 D74 -0.00097 0.00000 0.00072 0.00050 0.00123 0.00026 D75 -2.13815 0.00000 0.00088 0.00048 0.00136 -2.13679 D76 2.13324 0.00000 0.00080 0.00052 0.00133 2.13457 D77 2.13608 0.00000 0.00078 0.00053 0.00131 2.13739 D78 -0.00110 0.00000 0.00093 0.00051 0.00144 0.00034 D79 -2.01289 0.00000 0.00086 0.00055 0.00141 -2.01148 D80 -2.13531 0.00000 0.00092 0.00050 0.00142 -2.13389 D81 2.01069 0.00000 0.00108 0.00048 0.00156 2.01225 D82 -0.00110 0.00000 0.00100 0.00052 0.00152 0.00042 D83 0.72835 0.00000 -0.00039 -0.00033 -0.00072 0.72763 D84 -1.37702 0.00000 -0.00030 -0.00038 -0.00068 -1.37770 D85 2.88896 0.00000 -0.00030 -0.00033 -0.00063 2.88832 D86 2.88318 0.00000 -0.00046 -0.00032 -0.00078 2.88240 D87 0.77781 0.00000 -0.00037 -0.00037 -0.00074 0.77707 D88 -1.23939 0.00000 -0.00037 -0.00032 -0.00070 -1.24009 D89 -1.40952 0.00000 -0.00047 -0.00030 -0.00077 -1.41030 D90 2.76829 0.00000 -0.00038 -0.00035 -0.00073 2.76755 D91 0.75108 0.00000 -0.00039 -0.00030 -0.00069 0.75039 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005588 0.001800 NO RMS Displacement 0.001174 0.001200 YES Predicted change in Energy=-1.972912D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.333554 0.586984 -0.026910 2 6 0 -6.343006 -0.673025 -0.461597 3 6 0 -5.135637 -1.567551 -0.514411 4 6 0 -3.835557 -0.951378 -0.005296 5 6 0 -3.824971 0.490545 0.492826 6 6 0 -5.114136 1.307067 0.478366 7 6 0 -2.596774 -1.394415 -0.785313 8 6 0 -1.251818 -0.920885 -0.201945 9 6 0 -1.240737 0.553158 0.307154 10 6 0 -2.576511 1.303798 0.146978 11 6 0 -3.669090 -0.654599 1.468242 12 17 0 -4.933024 -1.060127 2.668870 13 1 0 -7.259848 1.159690 -0.023299 14 1 0 -7.276769 -1.113463 -0.808218 15 1 0 -5.342258 -2.496628 0.038947 16 1 0 -4.979177 -1.880871 -1.557859 17 1 0 -4.948346 2.195451 -0.149892 18 1 0 -5.311076 1.699158 1.488091 19 1 0 -2.708700 -1.011983 -1.810753 20 1 0 -2.585569 -2.489768 -0.870978 21 1 0 -0.478599 -1.061523 -0.965616 22 1 0 -0.972465 -1.587106 0.622904 23 1 0 -0.462388 1.124767 -0.210812 24 1 0 -0.955868 0.564596 1.365924 25 1 0 -2.688906 1.637541 -0.895284 26 1 0 -2.550080 2.218127 0.755718 27 1 0 -2.703392 -0.820778 1.929157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332916 0.000000 3 C 2.512904 1.503565 0.000000 4 C 2.933772 2.563785 1.526131 0.000000 5 C 2.563672 2.933482 2.639722 1.525575 0.000000 6 C 1.503597 2.512850 3.041298 2.639937 1.526061 7 C 4.297051 3.828766 2.559138 1.529474 2.587505 8 C 5.303617 5.103827 3.949666 2.591390 3.015950 9 C 5.103874 5.303550 4.510279 3.015682 2.591652 10 C 3.828764 4.297054 3.902717 2.587315 1.529589 11 C 3.297935 3.297642 2.629668 1.512317 1.512313 12 Cl 3.455675 3.455101 3.229831 2.892650 2.892669 13 H 1.089048 2.095602 3.491605 4.022773 3.537304 14 H 2.095619 1.089057 2.208385 3.537358 4.022495 15 H 3.239702 2.139525 1.100945 2.158681 3.381031 16 H 3.204443 2.126197 1.100652 2.140626 3.340826 17 H 2.126286 3.204745 3.785252 3.340919 2.140505 18 H 2.139537 3.239354 3.835646 3.381228 2.158659 19 H 4.344924 3.891438 2.806988 2.129121 2.968186 20 H 4.922017 4.193624 2.735045 2.162988 3.504047 21 H 6.154612 5.898833 4.706129 3.493352 3.966633 22 H 5.821530 5.554674 4.315770 2.999346 3.531338 23 H 5.898612 6.154398 5.401852 3.966218 3.493467 24 H 5.555178 5.821752 5.054916 3.531434 2.999923 25 H 3.891171 4.345026 4.050207 2.968062 2.129106 26 H 4.193783 4.922083 4.757067 3.503905 2.163099 27 H 4.357300 4.357100 3.527677 2.245208 2.245117 6 7 8 9 10 6 C 0.000000 7 C 3.902819 0.000000 8 C 4.510442 1.540603 0.000000 9 C 3.949798 2.612539 1.559521 0.000000 10 C 2.559173 2.854808 2.612617 1.540587 0.000000 11 C 2.629856 2.603017 2.950192 2.950203 2.602841 12 Cl 3.230281 4.183443 4.670358 4.670479 4.183448 13 H 2.208500 5.371068 6.360592 6.058612 4.688647 14 H 3.491597 4.688476 6.058439 6.360453 5.371031 15 H 3.835781 3.071149 4.390068 5.118164 4.701517 16 H 3.785152 2.551335 4.080843 4.835152 4.338362 17 H 1.100646 4.338293 4.835139 4.080733 2.551230 18 H 1.100938 4.701701 5.118439 4.390397 3.071277 19 H 4.050207 1.100141 2.172342 3.014981 3.035296 20 H 4.757135 1.098755 2.165154 3.529301 3.927780 21 H 5.402175 2.151742 1.095829 2.192714 3.351693 22 H 5.054756 2.158376 1.096478 2.180000 3.340179 23 H 4.706055 3.351408 2.192709 1.095835 2.151647 24 H 4.316273 3.340377 2.180012 1.096483 2.158410 25 H 2.806754 3.035349 3.015209 2.172311 1.100148 26 H 2.735203 3.927775 3.529305 2.165111 1.098754 27 H 3.527633 2.776467 2.580442 2.580301 2.775983 11 12 13 14 15 11 C 0.000000 12 Cl 1.789830 0.000000 13 H 4.290674 4.193980 0.000000 14 H 4.290475 4.193582 2.404913 0.000000 15 H 2.869747 3.024484 4.129126 2.524513 0.000000 16 H 3.518147 4.305926 4.098945 2.535707 1.749507 17 H 3.518186 4.306326 2.536113 4.099251 4.712370 18 H 2.869962 3.025032 2.524488 4.128901 4.439100 19 H 3.435387 5.001696 5.350150 4.677887 3.544177 20 H 3.164461 4.481624 5.990491 4.889326 2.902989 21 H 4.033421 5.749035 7.197714 6.800190 5.169512 22 H 2.975895 4.488844 6.891564 6.482029 4.501481 23 H 4.033399 5.749167 6.800136 7.197386 6.081942 24 H 2.976320 4.489451 6.482611 6.891776 5.511114 25 H 3.435247 5.001668 4.677843 5.350150 5.000442 26 H 3.164241 4.481687 4.889691 5.990574 5.526204 27 H 1.082880 2.361297 5.338130 5.338039 3.653078 16 17 18 19 20 16 H 0.000000 17 H 4.312740 0.000000 18 H 4.712174 1.749534 0.000000 19 H 2.444174 4.249953 5.000502 0.000000 20 H 2.563575 5.296598 5.526364 1.755616 0.000000 21 H 4.612730 5.590342 6.082341 2.385385 2.547187 22 H 4.571189 5.541893 5.511046 3.044334 2.376676 23 H 5.590150 4.612363 5.169717 3.488758 4.243652 24 H 5.542187 4.571353 4.502221 3.955920 4.121747 25 H 4.250127 2.443756 3.544016 2.803294 4.128674 26 H 5.296691 2.563655 2.903240 4.128625 4.981132 27 H 4.296775 4.296498 3.653030 3.744798 3.261927 21 22 23 24 25 21 H 0.000000 22 H 1.744574 0.000000 23 H 2.312976 2.882624 0.000000 24 H 2.882383 2.276439 1.744538 0.000000 25 H 3.489319 3.955934 2.385125 3.044288 0.000000 26 H 4.243834 4.121444 2.547169 2.376557 1.755608 27 H 3.658876 2.299927 3.658786 2.300072 3.744463 26 27 26 H 0.000000 27 H 3.261196 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154440 -1.314799 -0.665547 2 6 0 -2.154573 -1.313276 0.667369 3 6 0 -1.025681 -0.805983 1.521162 4 6 0 0.174015 -0.244847 0.762920 5 6 0 0.173799 -0.246019 -0.762655 6 6 0 -1.025666 -0.808486 -1.520135 7 6 0 1.518374 -0.544733 1.427794 8 6 0 2.736542 0.140484 0.779719 9 6 0 2.736598 0.139235 -0.779801 10 6 0 1.518374 -0.546662 -1.427013 11 6 0 0.042047 1.053744 -0.000850 12 17 0 -1.472682 2.007205 -0.001327 13 1 0 -3.020193 -1.701574 -1.201180 14 1 0 -3.020154 -1.699451 1.203732 15 1 0 -1.406563 -0.044861 2.219519 16 1 0 -0.671645 -1.631311 2.157501 17 1 0 -0.671328 -1.634628 -2.155238 18 1 0 -1.406757 -0.048477 -2.219579 19 1 0 1.653072 -1.636310 1.402748 20 1 0 1.474939 -0.270054 2.490775 21 1 0 3.643635 -0.345084 1.156875 22 1 0 2.788973 1.175675 1.137345 23 1 0 3.643563 -0.347251 -1.156100 24 1 0 2.789493 1.173830 -1.139094 25 1 0 1.652971 -1.638225 -1.400545 26 1 0 1.475066 -0.273374 -2.490356 27 1 0 0.874198 1.746676 -0.001629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1762621 0.7094842 0.6591045 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5074534692 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the read-write file: 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) (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) 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 integrals in memory in canonical form, NReq= 270821510. SCF Done: E(RB+HF-LYP) = -888.356586989 A.U. after 7 cycles Convg = 0.7232D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006821 -0.000011989 0.000054018 2 6 -0.000007681 0.000010152 -0.000064652 3 6 0.000018757 -0.000003739 0.000022062 4 6 -0.000061914 0.000012976 -0.000007445 5 6 0.000092815 -0.000003389 -0.000015205 6 6 -0.000010841 -0.000018770 -0.000021441 7 6 0.000023786 0.000000126 0.000011438 8 6 -0.000011152 -0.000004656 0.000000229 9 6 0.000008386 0.000002020 0.000006668 10 6 -0.000036241 0.000005272 0.000002566 11 6 -0.000016275 -0.000005620 0.000038363 12 17 -0.000006496 0.000004172 -0.000010603 13 1 0.000006928 0.000012794 -0.000017520 14 1 0.000000485 -0.000000885 0.000008755 15 1 -0.000001054 -0.000000920 -0.000008571 16 1 0.000001740 -0.000000046 -0.000000841 17 1 -0.000004825 0.000006739 0.000001545 18 1 0.000000383 0.000006737 -0.000002915 19 1 0.000000985 -0.000001926 -0.000001952 20 1 0.000001202 0.000002436 -0.000000834 21 1 0.000001566 -0.000002302 0.000006369 22 1 0.000002669 -0.000001762 0.000000053 23 1 0.000001297 -0.000004981 0.000006275 24 1 -0.000000633 -0.000002394 -0.000000103 25 1 0.000006362 0.000003212 0.000002662 26 1 -0.000002148 -0.000001058 -0.000001342 27 1 -0.000001277 -0.000002199 -0.000007579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092815 RMS 0.000018417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020241 RMS 0.000005568 Search for a local minimum. Step number 15 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Trust test= 2.74D+00 RLast= 1.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00436 0.00521 0.00801 0.01166 Eigenvalues --- 0.01805 0.02102 0.02312 0.02422 0.02619 Eigenvalues --- 0.02815 0.03198 0.03440 0.03811 0.03908 Eigenvalues --- 0.03972 0.04349 0.04767 0.04974 0.05318 Eigenvalues --- 0.05345 0.05787 0.05864 0.07213 0.07350 Eigenvalues --- 0.08736 0.08763 0.08876 0.08907 0.09384 Eigenvalues --- 0.09602 0.09929 0.09999 0.10087 0.10910 Eigenvalues --- 0.11079 0.11883 0.12536 0.14926 0.15699 Eigenvalues --- 0.16016 0.16451 0.17314 0.20383 0.21442 Eigenvalues --- 0.21776 0.22031 0.24105 0.24608 0.27269 Eigenvalues --- 0.28176 0.29640 0.29872 0.30438 0.30997 Eigenvalues --- 0.31925 0.32227 0.32264 0.32275 0.32282 Eigenvalues --- 0.32284 0.32284 0.32284 0.32286 0.32287 Eigenvalues --- 0.32298 0.32364 0.32406 0.32616 0.32878 Eigenvalues --- 0.33688 0.33748 0.34397 0.35563 0.64199 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.86720405D-08. Quartic linear search produced a step of -0.31642. Iteration 1 RMS(Cart)= 0.00028819 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51885 0.00001 0.00000 0.00001 0.00000 2.51885 R2 2.84139 0.00000 0.00000 -0.00001 -0.00001 2.84137 R3 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R4 2.84133 0.00001 0.00001 0.00001 0.00002 2.84135 R5 2.05802 0.00000 0.00000 -0.00001 -0.00001 2.05801 R6 2.88397 -0.00001 -0.00002 -0.00002 -0.00004 2.88393 R7 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 R8 2.07993 0.00000 0.00002 -0.00001 0.00000 2.07993 R9 2.88292 -0.00001 -0.00001 -0.00005 -0.00006 2.88286 R10 2.89029 0.00001 -0.00001 0.00006 0.00005 2.89034 R11 2.85786 0.00001 0.00000 0.00004 0.00004 2.85790 R12 2.88384 0.00001 -0.00001 0.00004 0.00003 2.88387 R13 2.89050 -0.00002 -0.00001 -0.00007 -0.00008 2.89042 R14 2.85786 0.00001 0.00000 0.00004 0.00004 2.85790 R15 2.07992 0.00000 0.00001 0.00001 0.00002 2.07994 R16 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 R17 2.91132 -0.00001 0.00002 -0.00002 0.00000 2.91132 R18 2.07897 0.00000 0.00000 0.00001 0.00001 2.07897 R19 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07634 R20 2.94707 0.00000 0.00001 0.00001 0.00002 2.94709 R21 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 R22 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R23 2.91129 0.00001 -0.00002 0.00003 0.00001 2.91129 R24 2.07083 0.00000 0.00000 -0.00001 -0.00001 2.07082 R25 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R26 2.07898 0.00000 0.00000 0.00000 0.00000 2.07898 R27 2.07634 0.00000 0.00000 -0.00001 0.00000 2.07634 R28 3.38229 -0.00001 0.00000 -0.00005 -0.00005 3.38224 R29 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A1 2.17493 0.00000 -0.00002 0.00003 0.00001 2.17495 A2 2.08537 0.00001 0.00003 0.00000 0.00003 2.08540 A3 2.02288 -0.00001 -0.00001 -0.00003 -0.00004 2.02284 A4 2.17506 -0.00001 -0.00003 -0.00004 -0.00007 2.17499 A5 2.08538 0.00001 0.00003 -0.00001 0.00002 2.08540 A6 2.02274 0.00001 0.00000 0.00005 0.00005 2.02279 A7 2.01766 0.00000 0.00003 -0.00003 0.00000 2.01766 A8 1.91102 0.00000 0.00003 -0.00001 0.00002 1.91105 A9 1.89316 0.00000 -0.00002 0.00002 0.00000 1.89316 A10 1.91020 0.00000 0.00002 -0.00001 0.00001 1.91021 A11 1.88609 0.00000 -0.00004 0.00002 -0.00002 1.88607 A12 1.83687 0.00000 -0.00003 0.00000 -0.00002 1.83685 A13 2.09030 0.00001 -0.00001 0.00011 0.00010 2.09040 A14 1.98547 0.00000 -0.00002 0.00000 -0.00002 1.98545 A15 2.09214 0.00000 0.00004 0.00001 0.00005 2.09219 A16 2.02048 -0.00001 0.00000 -0.00007 -0.00007 2.02041 A17 2.05398 0.00000 -0.00001 -0.00006 -0.00007 2.05391 A18 2.09066 -0.00001 -0.00003 -0.00009 -0.00012 2.09053 A19 2.02013 0.00001 0.00005 0.00009 0.00013 2.02026 A20 1.98546 0.00000 -0.00003 0.00002 -0.00001 1.98545 A21 2.09247 -0.00002 0.00001 -0.00013 -0.00012 2.09236 A22 2.05364 0.00002 0.00001 0.00010 0.00012 2.05376 A23 2.01756 0.00001 0.00004 0.00003 0.00007 2.01763 A24 1.89325 0.00000 -0.00003 -0.00003 -0.00006 1.89319 A25 1.91101 0.00000 0.00004 0.00000 0.00004 1.91105 A26 1.88602 0.00000 -0.00003 0.00004 0.00001 1.88603 A27 1.91026 0.00000 -0.00001 0.00000 -0.00001 1.91025 A28 1.83693 0.00000 -0.00003 -0.00003 -0.00006 1.83687 A29 2.00969 0.00000 0.00006 0.00002 0.00008 2.00976 A30 1.86739 0.00000 -0.00002 -0.00002 -0.00004 1.86735 A31 1.91430 0.00000 0.00000 0.00000 0.00001 1.91431 A32 1.91232 0.00000 -0.00002 -0.00001 -0.00003 1.91229 A33 1.90396 0.00000 -0.00001 0.00000 0.00000 1.90396 A34 1.84929 0.00000 -0.00002 0.00000 -0.00003 1.84927 A35 2.00461 0.00000 0.00005 0.00000 0.00005 2.00466 A36 1.88879 0.00000 -0.00004 0.00000 -0.00004 1.88875 A37 1.89707 0.00000 0.00003 0.00000 0.00003 1.89711 A38 1.92174 0.00000 -0.00001 -0.00001 -0.00002 1.92172 A39 1.90383 0.00000 -0.00001 0.00001 0.00000 1.90383 A40 1.84056 0.00000 -0.00002 -0.00001 -0.00003 1.84053 A41 2.00472 0.00000 -0.00001 -0.00001 -0.00003 2.00470 A42 1.92173 0.00000 0.00000 -0.00001 -0.00001 1.92172 A43 1.90384 0.00000 0.00001 -0.00001 -0.00001 1.90383 A44 1.88868 0.00000 0.00004 0.00000 0.00004 1.88872 A45 1.89713 0.00000 -0.00002 0.00002 -0.00001 1.89713 A46 1.84049 0.00000 -0.00001 0.00002 0.00001 1.84050 A47 2.00990 0.00000 -0.00006 -0.00002 -0.00007 2.00983 A48 1.86723 0.00000 0.00003 0.00003 0.00005 1.86729 A49 1.91432 0.00000 0.00000 0.00000 0.00000 1.91432 A50 1.91229 0.00000 0.00002 -0.00002 0.00000 1.91229 A51 1.90392 0.00000 0.00001 0.00002 0.00003 1.90395 A52 1.84927 0.00000 0.00000 -0.00001 -0.00001 1.84926 A53 2.13106 -0.00001 0.00008 -0.00001 0.00007 2.13113 A54 2.07461 0.00000 -0.00008 -0.00004 -0.00012 2.07450 A55 2.13109 0.00001 0.00007 -0.00003 0.00005 2.13114 A56 2.07448 -0.00001 -0.00005 0.00001 -0.00004 2.07444 A57 1.88543 0.00001 -0.00001 0.00005 0.00004 1.88547 D1 -0.00081 0.00001 0.00022 0.00026 0.00048 -0.00033 D2 3.13945 0.00000 0.00006 0.00003 0.00008 3.13954 D3 -3.13954 0.00000 -0.00002 -0.00001 -0.00002 -3.13957 D4 0.00072 -0.00001 -0.00018 -0.00023 -0.00042 0.00030 D5 -0.01489 -0.00001 -0.00085 0.00002 -0.00084 -0.01573 D6 2.10570 0.00000 -0.00088 0.00006 -0.00082 2.10488 D7 -2.18158 -0.00001 -0.00091 0.00000 -0.00091 -2.18249 D8 3.12393 0.00000 -0.00062 0.00027 -0.00035 3.12358 D9 -1.03866 0.00001 -0.00065 0.00031 -0.00034 -1.03900 D10 0.95724 0.00000 -0.00067 0.00025 -0.00042 0.95682 D11 0.01591 -0.00001 0.00055 -0.00034 0.00022 0.01613 D12 2.18261 0.00000 0.00063 -0.00037 0.00025 2.18286 D13 -2.10478 -0.00001 0.00060 -0.00036 0.00024 -2.10454 D14 -3.12439 0.00000 0.00071 -0.00012 0.00060 -3.12380 D15 -0.95770 0.00001 0.00079 -0.00015 0.00063 -0.95707 D16 1.03810 0.00001 0.00076 -0.00014 0.00062 1.03872 D17 -0.01458 0.00000 -0.00064 0.00016 -0.00049 -0.01506 D18 -2.51077 0.00000 -0.00061 0.00012 -0.00049 -2.51126 D19 1.20761 0.00000 -0.00062 0.00022 -0.00040 1.20721 D20 -2.18170 -0.00001 -0.00072 0.00019 -0.00053 -2.18223 D21 1.60529 0.00000 -0.00068 0.00016 -0.00053 1.60476 D22 -0.95952 0.00000 -0.00070 0.00026 -0.00044 -0.95996 D23 2.10990 0.00000 -0.00068 0.00018 -0.00050 2.10940 D24 -0.38629 0.00000 -0.00064 0.00014 -0.00050 -0.38679 D25 -2.95110 0.00000 -0.00066 0.00025 -0.00041 -2.95151 D26 -0.00026 0.00001 0.00003 0.00009 0.00011 -0.00015 D27 -2.48413 0.00001 0.00005 0.00006 0.00012 -2.48401 D28 2.48362 0.00001 -0.00002 0.00015 0.00013 2.48375 D29 -0.00025 0.00001 0.00001 0.00013 0.00014 -0.00011 D30 -3.02536 0.00000 -0.00020 0.00003 -0.00016 -3.02553 D31 1.12802 0.00000 -0.00019 0.00004 -0.00015 1.12787 D32 -0.87029 0.00000 -0.00016 0.00006 -0.00010 -0.87039 D33 0.73471 0.00000 -0.00016 -0.00007 -0.00023 0.73448 D34 -1.39509 0.00000 -0.00016 -0.00006 -0.00022 -1.39530 D35 2.88979 0.00000 -0.00012 -0.00004 -0.00017 2.88962 D36 -0.44712 0.00000 -0.00016 -0.00004 -0.00021 -0.44733 D37 -2.57692 0.00000 -0.00016 -0.00004 -0.00019 -2.57711 D38 1.70796 0.00000 -0.00013 -0.00002 -0.00015 1.70781 D39 0.04153 -0.00001 0.00009 -0.00018 -0.00010 0.04143 D40 2.48022 0.00000 0.00005 -0.00015 -0.00010 2.48013 D41 -2.50128 -0.00001 0.00007 -0.00009 -0.00003 -2.50130 D42 -0.06258 0.00000 0.00003 -0.00006 -0.00002 -0.06261 D43 0.01463 0.00000 0.00069 -0.00018 0.00051 0.01514 D44 -2.10984 0.00000 0.00072 -0.00018 0.00054 -2.10930 D45 2.18171 0.00000 0.00077 -0.00016 0.00061 2.18232 D46 2.51069 0.00000 0.00069 -0.00013 0.00056 2.51125 D47 0.38622 0.00000 0.00072 -0.00013 0.00058 0.38681 D48 -1.60542 0.00000 0.00077 -0.00012 0.00065 -1.60476 D49 -1.20784 0.00001 0.00070 -0.00011 0.00059 -1.20725 D50 2.95088 0.00000 0.00072 -0.00011 0.00061 2.95149 D51 0.95924 0.00001 0.00078 -0.00009 0.00068 0.95992 D52 -0.73424 -0.00001 -0.00004 -0.00006 -0.00010 -0.73433 D53 1.39555 -0.00001 -0.00003 -0.00008 -0.00011 1.39544 D54 -2.88943 -0.00001 -0.00002 -0.00007 -0.00009 -2.88952 D55 3.02570 0.00000 -0.00001 -0.00003 -0.00005 3.02565 D56 -1.12771 0.00000 0.00000 -0.00005 -0.00005 -1.12776 D57 0.87050 0.00000 0.00001 -0.00004 -0.00003 0.87047 D58 0.44736 0.00001 -0.00002 0.00003 0.00001 0.44737 D59 2.57715 0.00001 -0.00001 0.00001 0.00000 2.57715 D60 -1.70783 0.00001 0.00000 0.00002 0.00002 -1.70781 D61 -0.04118 0.00001 -0.00011 -0.00004 -0.00015 -0.04133 D62 -2.47970 0.00000 -0.00012 -0.00012 -0.00024 -2.47994 D63 2.50159 0.00000 -0.00012 -0.00005 -0.00017 2.50143 D64 0.06307 -0.00001 -0.00013 -0.00013 -0.00025 0.06282 D65 -0.72805 0.00000 0.00035 -0.00006 0.00029 -0.72776 D66 -2.88285 0.00000 0.00037 -0.00006 0.00031 -2.88254 D67 1.40975 0.00000 0.00039 -0.00004 0.00035 1.41009 D68 1.37737 0.00000 0.00035 -0.00008 0.00027 1.37764 D69 -0.77743 0.00000 0.00037 -0.00007 0.00029 -0.77714 D70 -2.76802 0.00000 0.00039 -0.00006 0.00033 -2.76769 D71 -2.88859 0.00000 0.00031 -0.00009 0.00022 -2.88837 D72 1.23979 0.00000 0.00032 -0.00008 0.00024 1.24004 D73 -0.75080 0.00000 0.00035 -0.00007 0.00028 -0.75052 D74 0.00026 0.00000 -0.00039 0.00011 -0.00028 -0.00002 D75 -2.13679 0.00000 -0.00043 0.00013 -0.00031 -2.13710 D76 2.13457 0.00000 -0.00042 0.00011 -0.00031 2.13426 D77 2.13739 0.00000 -0.00041 0.00011 -0.00031 2.13708 D78 0.00034 0.00000 -0.00046 0.00012 -0.00034 0.00001 D79 -2.01148 0.00000 -0.00045 0.00011 -0.00034 -2.01182 D80 -2.13389 0.00000 -0.00045 0.00010 -0.00035 -2.13424 D81 2.01225 0.00000 -0.00049 0.00011 -0.00038 2.01186 D82 0.00042 0.00000 -0.00048 0.00010 -0.00039 0.00004 D83 0.72763 0.00000 0.00023 -0.00008 0.00014 0.72778 D84 -1.37770 0.00000 0.00021 -0.00009 0.00012 -1.37758 D85 2.88832 0.00000 0.00020 -0.00008 0.00012 2.88844 D86 2.88240 0.00000 0.00025 -0.00010 0.00015 2.88255 D87 0.77707 0.00000 0.00023 -0.00011 0.00013 0.77720 D88 -1.24009 0.00000 0.00022 -0.00010 0.00012 -1.23997 D89 -1.41030 0.00000 0.00024 -0.00007 0.00018 -1.41012 D90 2.76755 0.00000 0.00023 -0.00008 0.00016 2.76771 D91 0.75039 0.00000 0.00022 -0.00007 0.00015 0.75055 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-3.153180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3329 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,13) 1.089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5036 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5261 -DE/DX = 0.0 ! ! R7 R(3,15) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1007 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5256 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5295 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5261 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5296 -DE/DX = 0.0 ! ! R14 R(5,11) 1.5123 -DE/DX = 0.0 ! ! R15 R(6,17) 1.1006 -DE/DX = 0.0 ! ! R16 R(6,18) 1.1009 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5406 -DE/DX = 0.0 ! ! R18 R(7,19) 1.1001 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0988 -DE/DX = 0.0 ! ! R20 R(8,9) 1.5595 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0958 -DE/DX = 0.0 ! ! R22 R(8,22) 1.0965 -DE/DX = 0.0 ! ! R23 R(9,10) 1.5406 -DE/DX = 0.0 ! ! R24 R(9,23) 1.0958 -DE/DX = 0.0 ! ! R25 R(9,24) 1.0965 -DE/DX = 0.0 ! ! R26 R(10,25) 1.1001 -DE/DX = 0.0 ! ! R27 R(10,26) 1.0988 -DE/DX = 0.0 ! ! R28 R(11,12) 1.7898 -DE/DX = 0.0 ! ! R29 R(11,27) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.6145 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.4828 -DE/DX = 0.0 ! ! A3 A(6,1,13) 115.9024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6218 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.4837 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.8945 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6035 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.4936 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.47 -DE/DX = 0.0 ! ! A10 A(4,3,15) 109.4463 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.0651 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.2451 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.7651 -DE/DX = 0.0 ! ! A14 A(3,4,7) 113.7588 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.8708 -DE/DX = 0.0 ! ! A16 A(5,4,7) 115.7651 -DE/DX = 0.0 ! ! A17 A(7,4,11) 117.6846 -DE/DX = 0.0 ! ! A18 A(4,5,6) 119.7857 -DE/DX = 0.0 ! ! A19 A(4,5,10) 115.7448 -DE/DX = 0.0 ! ! A20 A(6,5,10) 113.7586 -DE/DX = 0.0 ! ! A21 A(6,5,11) 119.8898 -DE/DX = 0.0 ! ! A22 A(10,5,11) 117.6649 -DE/DX = 0.0 ! ! A23 A(1,6,5) 115.5978 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.4751 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.4927 -DE/DX = 0.0 ! ! A26 A(5,6,17) 108.0609 -DE/DX = 0.0 ! ! A27 A(5,6,18) 109.4498 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.2483 -DE/DX = 0.0 ! ! A29 A(4,7,8) 115.1466 -DE/DX = 0.0 ! ! A30 A(4,7,19) 106.9937 -DE/DX = 0.0 ! ! A31 A(4,7,20) 109.6815 -DE/DX = 0.0 ! ! A32 A(8,7,19) 109.5677 -DE/DX = 0.0 ! ! A33 A(8,7,20) 109.0889 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.9567 -DE/DX = 0.0 ! ! A35 A(7,8,9) 114.8558 -DE/DX = 0.0 ! ! A36 A(7,8,21) 108.2197 -DE/DX = 0.0 ! ! A37 A(7,8,22) 108.6943 -DE/DX = 0.0 ! ! A38 A(9,8,21) 110.1079 -DE/DX = 0.0 ! ! A39 A(9,8,22) 109.0815 -DE/DX = 0.0 ! ! A40 A(21,8,22) 105.4562 -DE/DX = 0.0 ! ! A41 A(8,9,10) 114.8621 -DE/DX = 0.0 ! ! A42 A(8,9,23) 110.1071 -DE/DX = 0.0 ! ! A43 A(8,9,24) 109.0821 -DE/DX = 0.0 ! ! A44 A(10,9,23) 108.2131 -DE/DX = 0.0 ! ! A45 A(10,9,24) 108.6977 -DE/DX = 0.0 ! ! A46 A(23,9,24) 105.4523 -DE/DX = 0.0 ! ! A47 A(5,10,9) 115.1589 -DE/DX = 0.0 ! ! A48 A(5,10,25) 106.9846 -DE/DX = 0.0 ! ! A49 A(5,10,26) 109.6823 -DE/DX = 0.0 ! ! A50 A(9,10,25) 109.566 -DE/DX = 0.0 ! ! A51 A(9,10,26) 109.0867 -DE/DX = 0.0 ! ! A52 A(25,10,26) 105.9555 -DE/DX = 0.0 ! ! A53 A(4,11,12) 122.1008 -DE/DX = 0.0 ! ! A54 A(4,11,27) 118.8665 -DE/DX = 0.0 ! ! A55 A(5,11,12) 122.1024 -DE/DX = 0.0 ! ! A56 A(5,11,27) 118.8587 -DE/DX = 0.0 ! ! A57 A(12,11,27) 108.0271 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0464 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.8774 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.8826 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0413 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.8532 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 120.6477 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -124.9954 -DE/DX = 0.0 ! ! D8 D(13,1,6,5) 178.9882 -DE/DX = 0.0 ! ! D9 D(13,1,6,17) -59.5109 -DE/DX = 0.0 ! ! D10 D(13,1,6,18) 54.8461 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.9117 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 125.0543 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -120.5948 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -179.0146 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.872 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.4789 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.8352 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -143.8566 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 69.1907 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) -125.0024 -DE/DX = 0.0 ! ! D21 D(15,3,4,7) 91.9762 -DE/DX = 0.0 ! ! D22 D(15,3,4,11) -54.9765 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 120.8884 -DE/DX = 0.0 ! ! D24 D(16,3,4,7) -22.133 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -169.0857 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0148 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) -142.3299 -DE/DX = 0.0 ! ! D28 D(7,4,5,6) 142.3008 -DE/DX = 0.0 ! ! D29 D(7,4,5,10) -0.0144 -DE/DX = 0.0 ! ! D30 D(3,4,7,8) -173.3406 -DE/DX = 0.0 ! ! D31 D(3,4,7,19) 64.631 -DE/DX = 0.0 ! ! D32 D(3,4,7,20) -49.8638 -DE/DX = 0.0 ! ! D33 D(5,4,7,8) 42.0958 -DE/DX = 0.0 ! ! D34 D(5,4,7,19) -79.9326 -DE/DX = 0.0 ! ! D35 D(5,4,7,20) 165.5726 -DE/DX = 0.0 ! ! D36 D(11,4,7,8) -25.6181 -DE/DX = 0.0 ! ! D37 D(11,4,7,19) -147.6465 -DE/DX = 0.0 ! ! D38 D(11,4,7,20) 97.8587 -DE/DX = 0.0 ! ! D39 D(3,4,11,12) 2.3795 -DE/DX = 0.0 ! ! D40 D(3,4,11,27) 142.1063 -DE/DX = 0.0 ! ! D41 D(7,4,11,12) -143.3125 -DE/DX = 0.0 ! ! D42 D(7,4,11,27) -3.5857 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) 0.8382 -DE/DX = 0.0 ! ! D44 D(4,5,6,17) -120.8849 -DE/DX = 0.0 ! ! D45 D(4,5,6,18) 125.0027 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) 143.8519 -DE/DX = 0.0 ! ! D47 D(10,5,6,17) 22.1289 -DE/DX = 0.0 ! ! D48 D(10,5,6,18) -91.9836 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -69.204 -DE/DX = 0.0 ! ! D50 D(11,5,6,17) 169.0729 -DE/DX = 0.0 ! ! D51 D(11,5,6,18) 54.9605 -DE/DX = 0.0 ! ! D52 D(4,5,10,9) -42.0686 -DE/DX = 0.0 ! ! D53 D(4,5,10,25) 79.9589 -DE/DX = 0.0 ! ! D54 D(4,5,10,26) -165.5521 -DE/DX = 0.0 ! ! D55 D(6,5,10,9) 173.3597 -DE/DX = 0.0 ! ! D56 D(6,5,10,25) -64.6128 -DE/DX = 0.0 ! ! D57 D(6,5,10,26) 49.8761 -DE/DX = 0.0 ! ! D58 D(11,5,10,9) 25.6321 -DE/DX = 0.0 ! ! D59 D(11,5,10,25) 147.6596 -DE/DX = 0.0 ! ! D60 D(11,5,10,26) -97.8514 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -2.3594 -DE/DX = 0.0 ! ! D62 D(6,5,11,27) -142.0763 -DE/DX = 0.0 ! ! D63 D(10,5,11,12) 143.3306 -DE/DX = 0.0 ! ! D64 D(10,5,11,27) 3.6137 -DE/DX = 0.0 ! ! D65 D(4,7,8,9) -41.714 -DE/DX = 0.0 ! ! D66 D(4,7,8,21) -165.1749 -DE/DX = 0.0 ! ! D67 D(4,7,8,22) 80.7726 -DE/DX = 0.0 ! ! D68 D(19,7,8,9) 78.9174 -DE/DX = 0.0 ! ! D69 D(19,7,8,21) -44.5435 -DE/DX = 0.0 ! ! D70 D(19,7,8,22) -158.596 -DE/DX = 0.0 ! ! D71 D(20,7,8,9) -165.5042 -DE/DX = 0.0 ! ! D72 D(20,7,8,21) 71.0349 -DE/DX = 0.0 ! ! D73 D(20,7,8,22) -43.0176 -DE/DX = 0.0 ! ! D74 D(7,8,9,10) 0.0148 -DE/DX = 0.0 ! ! D75 D(7,8,9,23) -122.4291 -DE/DX = 0.0 ! ! D76 D(7,8,9,24) 122.3019 -DE/DX = 0.0 ! ! D77 D(21,8,9,10) 122.4635 -DE/DX = 0.0 ! ! D78 D(21,8,9,23) 0.0196 -DE/DX = 0.0 ! ! D79 D(21,8,9,24) -115.2494 -DE/DX = 0.0 ! ! D80 D(22,8,9,10) -122.2628 -DE/DX = 0.0 ! ! D81 D(22,8,9,23) 115.2932 -DE/DX = 0.0 ! ! D82 D(22,8,9,24) 0.0243 -DE/DX = 0.0 ! ! D83 D(8,9,10,5) 41.6903 -DE/DX = 0.0 ! ! D84 D(8,9,10,25) -78.9364 -DE/DX = 0.0 ! ! D85 D(8,9,10,26) 165.4888 -DE/DX = 0.0 ! ! D86 D(23,9,10,5) 165.1496 -DE/DX = 0.0 ! ! D87 D(23,9,10,25) 44.5228 -DE/DX = 0.0 ! ! D88 D(23,9,10,26) -71.0519 -DE/DX = 0.0 ! ! D89 D(24,9,10,5) -80.8041 -DE/DX = 0.0 ! ! D90 D(24,9,10,25) 158.5692 -DE/DX = 0.0 ! ! D91 D(24,9,10,26) 42.9944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.333554 0.586984 -0.026910 2 6 0 -6.343006 -0.673025 -0.461597 3 6 0 -5.135637 -1.567551 -0.514411 4 6 0 -3.835557 -0.951378 -0.005296 5 6 0 -3.824971 0.490545 0.492826 6 6 0 -5.114136 1.307067 0.478366 7 6 0 -2.596774 -1.394415 -0.785313 8 6 0 -1.251818 -0.920885 -0.201945 9 6 0 -1.240737 0.553158 0.307154 10 6 0 -2.576511 1.303798 0.146978 11 6 0 -3.669090 -0.654599 1.468242 12 17 0 -4.933024 -1.060127 2.668870 13 1 0 -7.259848 1.159690 -0.023299 14 1 0 -7.276769 -1.113463 -0.808218 15 1 0 -5.342258 -2.496628 0.038947 16 1 0 -4.979177 -1.880871 -1.557859 17 1 0 -4.948346 2.195451 -0.149892 18 1 0 -5.311076 1.699158 1.488091 19 1 0 -2.708700 -1.011983 -1.810753 20 1 0 -2.585569 -2.489768 -0.870978 21 1 0 -0.478599 -1.061523 -0.965616 22 1 0 -0.972465 -1.587106 0.622904 23 1 0 -0.462388 1.124767 -0.210812 24 1 0 -0.955868 0.564596 1.365924 25 1 0 -2.688906 1.637541 -0.895284 26 1 0 -2.550080 2.218127 0.755718 27 1 0 -2.703392 -0.820778 1.929157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332916 0.000000 3 C 2.512904 1.503565 0.000000 4 C 2.933772 2.563785 1.526131 0.000000 5 C 2.563672 2.933482 2.639722 1.525575 0.000000 6 C 1.503597 2.512850 3.041298 2.639937 1.526061 7 C 4.297051 3.828766 2.559138 1.529474 2.587505 8 C 5.303617 5.103827 3.949666 2.591390 3.015950 9 C 5.103874 5.303550 4.510279 3.015682 2.591652 10 C 3.828764 4.297054 3.902717 2.587315 1.529589 11 C 3.297935 3.297642 2.629668 1.512317 1.512313 12 Cl 3.455675 3.455101 3.229831 2.892650 2.892669 13 H 1.089048 2.095602 3.491605 4.022773 3.537304 14 H 2.095619 1.089057 2.208385 3.537358 4.022495 15 H 3.239702 2.139525 1.100945 2.158681 3.381031 16 H 3.204443 2.126197 1.100652 2.140626 3.340826 17 H 2.126286 3.204745 3.785252 3.340919 2.140505 18 H 2.139537 3.239354 3.835646 3.381228 2.158659 19 H 4.344924 3.891438 2.806988 2.129121 2.968186 20 H 4.922017 4.193624 2.735045 2.162988 3.504047 21 H 6.154612 5.898833 4.706129 3.493352 3.966633 22 H 5.821530 5.554674 4.315770 2.999346 3.531338 23 H 5.898612 6.154398 5.401852 3.966218 3.493467 24 H 5.555178 5.821752 5.054916 3.531434 2.999923 25 H 3.891171 4.345026 4.050207 2.968062 2.129106 26 H 4.193783 4.922083 4.757067 3.503905 2.163099 27 H 4.357300 4.357100 3.527677 2.245208 2.245117 6 7 8 9 10 6 C 0.000000 7 C 3.902819 0.000000 8 C 4.510442 1.540603 0.000000 9 C 3.949798 2.612539 1.559521 0.000000 10 C 2.559173 2.854808 2.612617 1.540587 0.000000 11 C 2.629856 2.603017 2.950192 2.950203 2.602841 12 Cl 3.230281 4.183443 4.670358 4.670479 4.183448 13 H 2.208500 5.371068 6.360592 6.058612 4.688647 14 H 3.491597 4.688476 6.058439 6.360453 5.371031 15 H 3.835781 3.071149 4.390068 5.118164 4.701517 16 H 3.785152 2.551335 4.080843 4.835152 4.338362 17 H 1.100646 4.338293 4.835139 4.080733 2.551230 18 H 1.100938 4.701701 5.118439 4.390397 3.071277 19 H 4.050207 1.100141 2.172342 3.014981 3.035296 20 H 4.757135 1.098755 2.165154 3.529301 3.927780 21 H 5.402175 2.151742 1.095829 2.192714 3.351693 22 H 5.054756 2.158376 1.096478 2.180000 3.340179 23 H 4.706055 3.351408 2.192709 1.095835 2.151647 24 H 4.316273 3.340377 2.180012 1.096483 2.158410 25 H 2.806754 3.035349 3.015209 2.172311 1.100148 26 H 2.735203 3.927775 3.529305 2.165111 1.098754 27 H 3.527633 2.776467 2.580442 2.580301 2.775983 11 12 13 14 15 11 C 0.000000 12 Cl 1.789830 0.000000 13 H 4.290674 4.193980 0.000000 14 H 4.290475 4.193582 2.404913 0.000000 15 H 2.869747 3.024484 4.129126 2.524513 0.000000 16 H 3.518147 4.305926 4.098945 2.535707 1.749507 17 H 3.518186 4.306326 2.536113 4.099251 4.712370 18 H 2.869962 3.025032 2.524488 4.128901 4.439100 19 H 3.435387 5.001696 5.350150 4.677887 3.544177 20 H 3.164461 4.481624 5.990491 4.889326 2.902989 21 H 4.033421 5.749035 7.197714 6.800190 5.169512 22 H 2.975895 4.488844 6.891564 6.482029 4.501481 23 H 4.033399 5.749167 6.800136 7.197386 6.081942 24 H 2.976320 4.489451 6.482611 6.891776 5.511114 25 H 3.435247 5.001668 4.677843 5.350150 5.000442 26 H 3.164241 4.481687 4.889691 5.990574 5.526204 27 H 1.082880 2.361297 5.338130 5.338039 3.653078 16 17 18 19 20 16 H 0.000000 17 H 4.312740 0.000000 18 H 4.712174 1.749534 0.000000 19 H 2.444174 4.249953 5.000502 0.000000 20 H 2.563575 5.296598 5.526364 1.755616 0.000000 21 H 4.612730 5.590342 6.082341 2.385385 2.547187 22 H 4.571189 5.541893 5.511046 3.044334 2.376676 23 H 5.590150 4.612363 5.169717 3.488758 4.243652 24 H 5.542187 4.571353 4.502221 3.955920 4.121747 25 H 4.250127 2.443756 3.544016 2.803294 4.128674 26 H 5.296691 2.563655 2.903240 4.128625 4.981132 27 H 4.296775 4.296498 3.653030 3.744798 3.261927 21 22 23 24 25 21 H 0.000000 22 H 1.744574 0.000000 23 H 2.312976 2.882624 0.000000 24 H 2.882383 2.276439 1.744538 0.000000 25 H 3.489319 3.955934 2.385125 3.044288 0.000000 26 H 4.243834 4.121444 2.547169 2.376557 1.755608 27 H 3.658876 2.299927 3.658786 2.300072 3.744463 26 27 26 H 0.000000 27 H 3.261196 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154440 -1.314799 -0.665547 2 6 0 -2.154573 -1.313276 0.667369 3 6 0 -1.025681 -0.805983 1.521162 4 6 0 0.174015 -0.244847 0.762920 5 6 0 0.173799 -0.246019 -0.762655 6 6 0 -1.025666 -0.808486 -1.520135 7 6 0 1.518374 -0.544733 1.427794 8 6 0 2.736542 0.140484 0.779719 9 6 0 2.736598 0.139235 -0.779801 10 6 0 1.518374 -0.546662 -1.427013 11 6 0 0.042047 1.053744 -0.000850 12 17 0 -1.472682 2.007205 -0.001327 13 1 0 -3.020193 -1.701574 -1.201180 14 1 0 -3.020154 -1.699451 1.203732 15 1 0 -1.406563 -0.044861 2.219519 16 1 0 -0.671645 -1.631311 2.157501 17 1 0 -0.671328 -1.634628 -2.155238 18 1 0 -1.406757 -0.048477 -2.219579 19 1 0 1.653072 -1.636310 1.402748 20 1 0 1.474939 -0.270054 2.490775 21 1 0 3.643635 -0.345084 1.156875 22 1 0 2.788973 1.175675 1.137345 23 1 0 3.643563 -0.347251 -1.156100 24 1 0 2.789493 1.173830 -1.139094 25 1 0 1.652971 -1.638225 -1.400545 26 1 0 1.475066 -0.273374 -2.490356 27 1 0 0.874198 1.746676 -0.001629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1762621 0.7094842 0.6591045 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52727 -10.23559 -10.20227 -10.20204 -10.18870 Alpha occ. eigenvalues -- -10.18869 -10.18775 -10.18774 -10.18724 -10.18706 Alpha occ. eigenvalues -- -10.17763 -10.17675 -9.44335 -7.20729 -7.19758 Alpha occ. eigenvalues -- -7.19744 -0.90254 -0.81993 -0.79800 -0.76794 Alpha occ. eigenvalues -- -0.76331 -0.71528 -0.67152 -0.64100 -0.60024 Alpha occ. eigenvalues -- -0.56337 -0.53242 -0.49504 -0.47497 -0.47411 Alpha occ. eigenvalues -- -0.47086 -0.45221 -0.42371 -0.42224 -0.40836 Alpha occ. eigenvalues -- -0.40479 -0.38328 -0.37622 -0.36388 -0.35773 Alpha occ. eigenvalues -- -0.35600 -0.34017 -0.33686 -0.32168 -0.29956 Alpha occ. eigenvalues -- -0.29578 -0.25918 -0.25489 -0.23221 Alpha virt. eigenvalues -- 0.03634 0.03681 0.07388 0.09579 0.11634 Alpha virt. eigenvalues -- 0.11740 0.12205 0.12670 0.14074 0.14818 Alpha virt. eigenvalues -- 0.16033 0.16535 0.16623 0.17628 0.18885 Alpha virt. eigenvalues -- 0.19978 0.20852 0.21344 0.21564 0.22005 Alpha virt. eigenvalues -- 0.23454 0.25650 0.26244 0.26961 0.27288 Alpha virt. eigenvalues -- 0.29596 0.32723 0.36308 0.40101 0.40272 Alpha virt. eigenvalues -- 0.43610 0.45551 0.48806 0.49437 0.50448 Alpha virt. eigenvalues -- 0.51986 0.53304 0.54033 0.55081 0.57054 Alpha virt. eigenvalues -- 0.58555 0.58814 0.59827 0.61250 0.63208 Alpha virt. eigenvalues -- 0.64123 0.64726 0.65249 0.65947 0.67644 Alpha virt. eigenvalues -- 0.67745 0.69017 0.70272 0.72296 0.76126 Alpha virt. eigenvalues -- 0.77514 0.78763 0.79006 0.79308 0.82875 Alpha virt. eigenvalues -- 0.84578 0.85281 0.85471 0.86540 0.87543 Alpha virt. eigenvalues -- 0.88049 0.88736 0.88936 0.90623 0.91380 Alpha virt. eigenvalues -- 0.91611 0.93156 0.94023 0.94205 0.94490 Alpha virt. eigenvalues -- 0.96116 0.97579 0.97654 0.99140 0.99622 Alpha virt. eigenvalues -- 1.00888 1.06567 1.07519 1.09771 1.09896 Alpha virt. eigenvalues -- 1.11670 1.13396 1.21424 1.23390 1.23758 Alpha virt. eigenvalues -- 1.28891 1.32762 1.40873 1.41025 1.48188 Alpha virt. eigenvalues -- 1.51673 1.54309 1.57326 1.57360 1.63891 Alpha virt. eigenvalues -- 1.69248 1.70464 1.72598 1.73588 1.74107 Alpha virt. eigenvalues -- 1.77806 1.80786 1.83621 1.86213 1.86667 Alpha virt. eigenvalues -- 1.88144 1.89691 1.93282 1.94437 1.95007 Alpha virt. eigenvalues -- 2.00865 2.00996 2.02331 2.05774 2.05855 Alpha virt. eigenvalues -- 2.11025 2.13657 2.14775 2.16096 2.16642 Alpha virt. eigenvalues -- 2.19902 2.20495 2.28441 2.29258 2.30930 Alpha virt. eigenvalues -- 2.31078 2.31484 2.37668 2.38400 2.40202 Alpha virt. eigenvalues -- 2.43497 2.46268 2.50641 2.51893 2.52241 Alpha virt. eigenvalues -- 2.56554 2.57149 2.57429 2.60623 2.62631 Alpha virt. eigenvalues -- 2.72783 2.74296 2.77760 2.79354 2.83130 Alpha virt. eigenvalues -- 2.86893 2.99373 3.11642 4.05763 4.14730 Alpha virt. eigenvalues -- 4.21509 4.22438 4.31074 4.31227 4.38133 Alpha virt. eigenvalues -- 4.42847 4.48196 4.60238 4.64042 4.81454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.840653 0.717011 -0.033440 -0.006641 -0.034045 0.363173 2 C 0.717011 4.840609 0.363185 -0.034052 -0.006651 -0.033440 3 C -0.033440 0.363185 5.095053 0.381318 -0.032274 -0.035691 4 C -0.006641 -0.034052 0.381318 4.960860 0.338454 -0.032276 5 C -0.034045 -0.006651 -0.032274 0.338454 4.960847 0.381324 6 C 0.363173 -0.033440 -0.035691 -0.032276 0.381324 5.095028 7 C 0.000262 0.002577 -0.033019 0.385244 -0.035159 0.002618 8 C -0.000007 -0.000104 0.003844 -0.028784 -0.011178 0.000199 9 C -0.000104 -0.000007 0.000199 -0.011181 -0.028773 0.003844 10 C 0.002578 0.000262 0.002622 -0.035169 0.385231 -0.033020 11 C -0.002055 -0.002040 -0.028247 0.185704 0.185708 -0.028230 12 Cl -0.001717 -0.001717 -0.004130 -0.042521 -0.042515 -0.004127 13 H 0.359426 -0.038547 0.006713 0.000092 0.004171 -0.053626 14 H -0.038552 0.359431 -0.053633 0.004172 0.000092 0.006713 15 H -0.000742 -0.033589 0.351319 -0.026451 0.003944 0.000594 16 H -0.000572 -0.033730 0.362892 -0.043557 -0.000418 0.000863 17 H -0.033721 -0.000566 0.000863 -0.000419 -0.043566 0.362877 18 H -0.033588 -0.000751 0.000593 0.003943 -0.026448 0.351341 19 H 0.000116 -0.000035 -0.005397 -0.036620 -0.008033 0.000168 20 H -0.000011 0.000107 -0.003853 -0.038107 0.005819 -0.000094 21 H 0.000000 0.000002 -0.000113 0.003940 -0.000015 0.000008 22 H 0.000001 -0.000002 -0.000070 -0.003769 -0.000007 -0.000007 23 H 0.000002 0.000000 0.000008 -0.000015 0.003939 -0.000113 24 H -0.000002 0.000001 -0.000007 -0.000008 -0.003763 -0.000070 25 H -0.000035 0.000116 0.000168 -0.008036 -0.036629 -0.005401 26 H 0.000107 -0.000011 -0.000094 0.005820 -0.038099 -0.003850 27 H -0.000132 -0.000132 0.001404 -0.026793 -0.026797 0.001402 7 8 9 10 11 12 1 C 0.000262 -0.000007 -0.000104 0.002578 -0.002055 -0.001717 2 C 0.002577 -0.000104 -0.000007 0.000262 -0.002040 -0.001717 3 C -0.033019 0.003844 0.000199 0.002622 -0.028247 -0.004130 4 C 0.385244 -0.028784 -0.011181 -0.035169 0.185704 -0.042521 5 C -0.035159 -0.011178 -0.028773 0.385231 0.185708 -0.042515 6 C 0.002618 0.000199 0.003844 -0.033020 -0.028230 -0.004127 7 C 5.028451 0.369139 -0.045726 -0.014194 -0.034566 0.002454 8 C 0.369139 5.038637 0.358647 -0.045721 -0.007765 -0.000004 9 C -0.045726 0.358647 5.038656 0.369136 -0.007766 -0.000004 10 C -0.014194 -0.045721 0.369136 5.028474 -0.034552 0.002455 11 C -0.034566 -0.007765 -0.007766 -0.034552 5.468393 0.237452 12 Cl 0.002454 -0.000004 -0.000004 0.002455 0.237452 16.948151 13 H -0.000001 0.000000 0.000002 -0.000111 -0.000064 0.000062 14 H -0.000111 0.000002 0.000000 -0.000001 -0.000064 0.000062 15 H -0.000399 -0.000201 -0.000005 -0.000151 -0.012631 0.006491 16 H -0.005322 0.000351 -0.000003 0.000105 0.005372 0.000169 17 H 0.000105 -0.000003 0.000351 -0.005324 0.005372 0.000168 18 H -0.000151 -0.000005 -0.000200 -0.000400 -0.012624 0.006489 19 H 0.364944 -0.039069 -0.002075 0.003188 0.006552 -0.000130 20 H 0.366882 -0.032975 0.004518 0.000079 -0.004625 0.000154 21 H -0.030187 0.371567 -0.032433 0.002302 0.000350 -0.000002 22 H -0.037042 0.375633 -0.037370 0.002773 0.002180 -0.000044 23 H 0.002299 -0.032432 0.371571 -0.030191 0.000350 -0.000002 24 H 0.002776 -0.037366 0.375627 -0.037038 0.002174 -0.000044 25 H 0.003191 -0.002073 -0.039069 0.364948 0.006552 -0.000130 26 H 0.000079 0.004518 -0.032981 0.366873 -0.004628 0.000154 27 H -0.008967 0.003514 0.003520 -0.008977 0.371179 -0.048288 13 14 15 16 17 18 1 C 0.359426 -0.038552 -0.000742 -0.000572 -0.033721 -0.033588 2 C -0.038547 0.359431 -0.033589 -0.033730 -0.000566 -0.000751 3 C 0.006713 -0.053633 0.351319 0.362892 0.000863 0.000593 4 C 0.000092 0.004172 -0.026451 -0.043557 -0.000419 0.003943 5 C 0.004171 0.000092 0.003944 -0.000418 -0.043566 -0.026448 6 C -0.053626 0.006713 0.000594 0.000863 0.362877 0.351341 7 C -0.000001 -0.000111 -0.000399 -0.005322 0.000105 -0.000151 8 C 0.000000 0.000002 -0.000201 0.000351 -0.000003 -0.000005 9 C 0.000002 0.000000 -0.000005 -0.000003 0.000351 -0.000200 10 C -0.000111 -0.000001 -0.000151 0.000105 -0.005324 -0.000400 11 C -0.000064 -0.000064 -0.012631 0.005372 0.005372 -0.012624 12 Cl 0.000062 0.000062 0.006491 0.000169 0.000168 0.006489 13 H 0.613496 -0.009826 -0.000138 -0.000158 -0.000812 -0.000631 14 H -0.009826 0.613516 -0.000629 -0.000816 -0.000158 -0.000138 15 H -0.000138 -0.000629 0.589673 -0.041112 -0.000027 0.000113 16 H -0.000158 -0.000816 -0.041112 0.602930 0.000052 -0.000027 17 H -0.000812 -0.000158 -0.000027 0.000052 0.602939 -0.041110 18 H -0.000631 -0.000138 0.000113 -0.000027 -0.041110 0.589636 19 H 0.000000 -0.000009 -0.000191 0.005177 -0.000059 -0.000004 20 H 0.000000 0.000003 0.002325 -0.000052 0.000000 0.000004 21 H 0.000000 0.000000 0.000002 -0.000010 0.000000 0.000000 22 H 0.000000 0.000000 0.000007 0.000011 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000002 24 H 0.000000 0.000000 0.000000 -0.000001 0.000011 0.000007 25 H -0.000009 0.000000 -0.000004 -0.000059 0.005183 -0.000191 26 H 0.000003 0.000000 0.000004 0.000000 -0.000052 0.002323 27 H 0.000004 0.000004 0.000377 -0.000063 -0.000063 0.000377 19 20 21 22 23 24 1 C 0.000116 -0.000011 0.000000 0.000001 0.000002 -0.000002 2 C -0.000035 0.000107 0.000002 -0.000002 0.000000 0.000001 3 C -0.005397 -0.003853 -0.000113 -0.000070 0.000008 -0.000007 4 C -0.036620 -0.038107 0.003940 -0.003769 -0.000015 -0.000008 5 C -0.008033 0.005819 -0.000015 -0.000007 0.003939 -0.003763 6 C 0.000168 -0.000094 0.000008 -0.000007 -0.000113 -0.000070 7 C 0.364944 0.366882 -0.030187 -0.037042 0.002299 0.002776 8 C -0.039069 -0.032975 0.371567 0.375633 -0.032432 -0.037366 9 C -0.002075 0.004518 -0.032433 -0.037370 0.371571 0.375627 10 C 0.003188 0.000079 0.002302 0.002773 -0.030191 -0.037038 11 C 0.006552 -0.004625 0.000350 0.002180 0.000350 0.002174 12 Cl -0.000130 0.000154 -0.000002 -0.000044 -0.000002 -0.000044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000009 0.000003 0.000000 0.000000 0.000000 0.000000 15 H -0.000191 0.002325 0.000002 0.000007 0.000000 0.000000 16 H 0.005177 -0.000052 -0.000010 0.000011 0.000000 -0.000001 17 H -0.000059 0.000000 0.000000 -0.000001 -0.000010 0.000011 18 H -0.000004 0.000004 0.000000 0.000000 0.000002 0.000007 19 H 0.613864 -0.040853 -0.006576 0.005786 0.000286 -0.000142 20 H -0.040853 0.606194 0.000333 -0.007139 -0.000114 -0.000152 21 H -0.006576 0.000333 0.593591 -0.036972 -0.010912 0.004168 22 H 0.005786 -0.007139 -0.036972 0.599655 0.004170 -0.012107 23 H 0.000286 -0.000114 -0.010912 0.004170 0.593596 -0.036977 24 H -0.000142 -0.000152 0.004168 -0.012107 -0.036977 0.599663 25 H -0.000220 -0.000109 0.000285 -0.000142 -0.006585 0.005786 26 H -0.000109 0.000011 -0.000114 -0.000152 0.000336 -0.007144 27 H 0.000073 0.000888 -0.000052 0.001543 -0.000052 0.001545 25 26 27 1 C -0.000035 0.000107 -0.000132 2 C 0.000116 -0.000011 -0.000132 3 C 0.000168 -0.000094 0.001404 4 C -0.008036 0.005820 -0.026793 5 C -0.036629 -0.038099 -0.026797 6 C -0.005401 -0.003850 0.001402 7 C 0.003191 0.000079 -0.008967 8 C -0.002073 0.004518 0.003514 9 C -0.039069 -0.032981 0.003520 10 C 0.364948 0.366873 -0.008977 11 C 0.006552 -0.004628 0.371179 12 Cl -0.000130 0.000154 -0.048288 13 H -0.000009 0.000003 0.000004 14 H 0.000000 0.000000 0.000004 15 H -0.000004 0.000004 0.000377 16 H -0.000059 0.000000 -0.000063 17 H 0.005183 -0.000052 -0.000063 18 H -0.000191 0.002323 0.000377 19 H -0.000220 -0.000109 0.000073 20 H -0.000109 0.000011 0.000888 21 H 0.000285 -0.000114 -0.000052 22 H -0.000142 -0.000152 0.001543 23 H -0.006585 0.000336 -0.000052 24 H 0.005786 -0.007144 0.001545 25 H 0.613881 -0.040853 0.000073 26 H -0.040853 0.606210 0.000890 27 H 0.000073 0.000890 0.548235 Mulliken atomic charges: 1 1 C -0.097964 2 C -0.097925 3 C -0.340213 4 C 0.104851 5 C 0.104841 6 C -0.340207 7 C -0.286177 8 C -0.288361 9 C -0.288375 10 C -0.286176 11 C -0.297482 12 Cl -0.058885 13 H 0.119955 14 H 0.119945 15 H 0.161423 16 H 0.147980 17 H 0.147972 18 H 0.161439 19 H 0.139369 20 H 0.140769 21 H 0.140838 22 H 0.143065 23 H 0.140844 24 H 0.143060 25 H 0.139362 26 H 0.140762 27 H 0.185290 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021991 2 C 0.022020 3 C -0.030810 4 C 0.104851 5 C 0.104841 6 C -0.030796 7 C -0.006039 8 C -0.004458 9 C -0.004471 10 C -0.006052 11 C -0.112192 12 Cl -0.058885 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 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2124.2197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8529 Y= -1.5082 Z= 0.0010 Tot= 2.3891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.5016 YY= -82.6506 ZZ= -77.0400 XY= 3.0596 XZ= -0.0022 YZ= 0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8958 YY= -3.2532 ZZ= 2.3574 XY= 3.0596 XZ= -0.0022 YZ= 0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5222 YYY= 5.7467 ZZZ= 0.0032 XYY= 4.5669 XXY= -3.3934 XXZ= 0.0025 XZZ= -4.6090 YZZ= -0.8899 YYZ= -0.0058 XYZ= -0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1505.2273 YYYY= -713.7330 ZZZZ= -635.9515 XXXY= -6.8460 XXXZ= 0.0064 YYYX= -10.3113 YYYZ= 0.0076 ZZZX= -0.0012 ZZZY= -0.0108 XXYY= -361.8522 XXZZ= -354.3088 YYZZ= -220.8375 XXYZ= -0.0043 YYXZ= 0.0068 ZZXY= 1.5655 N-N= 8.385074534692D+02 E-N=-3.760880350339D+03 KE= 8.826796452964D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C11H15Cl1\SCAN-USER-1\26-Jan- 2009\0\\# b3lyp/6-31G(d) opt(maxcycle=30) freq\\exo2\\0,1\C,-6.3335544 443,0.5869842432,-0.02690964\C,-6.3430059219,-0.6730249009,-0.46159746 86\C,-5.1356369212,-1.5675511007,-0.5144105556\C,-3.8355565719,-0.9513 78216,-0.0052955772\C,-3.8249710098,0.490545188,0.4928258087\C,-5.1141 355628,1.3070667479,0.4783659561\C,-2.5967744153,-1.3944150044,-0.7853 126721\C,-1.2518182817,-0.920884562,-0.2019448428\C,-1.240737456,0.553 157948,0.3071537615\C,-2.5765114491,1.3037976601,0.1469777277\C,-3.669 09008,-0.6545985265,1.4682418605\Cl,-4.933024495,-1.0601267574,2.66887 04061\H,-7.2598484937,1.1596895294,-0.0232993465\H,-7.2767691356,-1.11 34634602,-0.8082181966\H,-5.342258362,-2.4966275927,0.0389470937\H,-4. 9791765443,-1.8808713164,-1.5578593422\H,-4.9483459503,2.1954508467,-0 .1498923183\H,-5.3110763762,1.699158228,1.4880907379\H,-2.7087001021,- 1.0119826585,-1.810753345\H,-2.5855689705,-2.4897678677,-0.870978471\H ,-0.4785993063,-1.0615232088,-0.9656164718\H,-0.9724649367,-1.58710607 76,0.622904006\H,-0.4623877539,1.1247674242,-0.2108120633\H,-0.9558679 529,0.564596051,1.365923999\H,-2.6889055627,1.6375414635,-0.8952837128 \H,-2.5500796037,2.2181265527,0.7557181112\H,-2.7033923399,-0.82077763 26,1.9291565555\\Version=EM64L-G03RevE.01\State=1-A\HF=-888.356587\RMS D=7.232e-09\RMSF=1.842e-05\Thermal=0.\Dipole=0.5782883,0.238113,-0.701 7001\PG=C01 [X(C11H15Cl1)]\\@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 1 hours 8 minutes 15.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Mon Jan 26 19:19:03 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/6=30,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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; 1/6=30,10=4,30=1,46=1/3; 99//99; ---- exo2 ---- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-6.3335544443,0.5869842432,-0.02690964 C,0,-6.3430059219,-0.6730249009,-0.4615974686 C,0,-5.1356369212,-1.5675511007,-0.5144105556 C,0,-3.8355565719,-0.951378216,-0.0052955772 C,0,-3.8249710098,0.490545188,0.4928258087 C,0,-5.1141355628,1.3070667479,0.4783659561 C,0,-2.5967744153,-1.3944150044,-0.7853126721 C,0,-1.2518182817,-0.920884562,-0.2019448428 C,0,-1.240737456,0.553157948,0.3071537615 C,0,-2.5765114491,1.3037976601,0.1469777277 C,0,-3.66909008,-0.6545985265,1.4682418605 Cl,0,-4.933024495,-1.0601267574,2.6688704061 H,0,-7.2598484937,1.1596895294,-0.0232993465 H,0,-7.2767691356,-1.1134634602,-0.8082181966 H,0,-5.342258362,-2.4966275927,0.0389470937 H,0,-4.9791765443,-1.8808713164,-1.5578593422 H,0,-4.9483459503,2.1954508467,-0.1498923183 H,0,-5.3110763762,1.699158228,1.4880907379 H,0,-2.7087001021,-1.0119826585,-1.810753345 H,0,-2.5855689705,-2.4897678677,-0.870978471 H,0,-0.4785993063,-1.0615232088,-0.9656164718 H,0,-0.9724649367,-1.5871060776,0.622904006 H,0,-0.4623877539,1.1247674242,-0.2108120633 H,0,-0.9558679529,0.564596051,1.365923999 H,0,-2.6889055627,1.6375414635,-0.8952837128 H,0,-2.5500796037,2.2181265527,0.7557181112 H,0,-2.7033923399,-0.8207776326,1.9291565555 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3329 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5036 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.089 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5036 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5261 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.1009 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5256 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.5295 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5261 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.5296 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.5123 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(6,18) 1.1009 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5406 calculate D2E/DX2 analytically ! ! R18 R(7,19) 1.1001 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.0988 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.5595 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.0958 calculate D2E/DX2 analytically ! ! R22 R(8,22) 1.0965 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.5406 calculate D2E/DX2 analytically ! ! R24 R(9,23) 1.0958 calculate D2E/DX2 analytically ! ! R25 R(9,24) 1.0965 calculate D2E/DX2 analytically ! ! R26 R(10,25) 1.1001 calculate D2E/DX2 analytically ! ! R27 R(10,26) 1.0988 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.7898 calculate D2E/DX2 analytically ! ! R29 R(11,27) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.6145 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.4828 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 115.9024 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.6218 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.4837 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 115.8945 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6035 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 109.4936 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.47 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 109.4463 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.0651 calculate D2E/DX2 analytically ! ! A12 A(15,3,16) 105.2451 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.7651 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 113.7588 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 119.8708 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 115.7651 calculate D2E/DX2 analytically ! ! A17 A(7,4,11) 117.6846 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 119.7857 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 115.7448 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 113.7586 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 119.8898 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 117.6649 calculate D2E/DX2 analytically ! ! A23 A(1,6,5) 115.5978 calculate D2E/DX2 analytically ! ! A24 A(1,6,17) 108.4751 calculate D2E/DX2 analytically ! ! A25 A(1,6,18) 109.4927 calculate D2E/DX2 analytically ! ! A26 A(5,6,17) 108.0609 calculate D2E/DX2 analytically ! ! A27 A(5,6,18) 109.4498 calculate D2E/DX2 analytically ! ! A28 A(17,6,18) 105.2483 calculate D2E/DX2 analytically ! ! A29 A(4,7,8) 115.1466 calculate D2E/DX2 analytically ! ! A30 A(4,7,19) 106.9937 calculate D2E/DX2 analytically ! ! A31 A(4,7,20) 109.6815 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 109.5677 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 109.0889 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.9567 calculate D2E/DX2 analytically ! ! A35 A(7,8,9) 114.8558 calculate D2E/DX2 analytically ! ! A36 A(7,8,21) 108.2197 calculate D2E/DX2 analytically ! ! A37 A(7,8,22) 108.6943 calculate D2E/DX2 analytically ! ! A38 A(9,8,21) 110.1079 calculate D2E/DX2 analytically ! ! A39 A(9,8,22) 109.0815 calculate D2E/DX2 analytically ! ! A40 A(21,8,22) 105.4562 calculate D2E/DX2 analytically ! ! A41 A(8,9,10) 114.8621 calculate D2E/DX2 analytically ! ! A42 A(8,9,23) 110.1071 calculate D2E/DX2 analytically ! ! A43 A(8,9,24) 109.0821 calculate D2E/DX2 analytically ! ! A44 A(10,9,23) 108.2131 calculate D2E/DX2 analytically ! ! A45 A(10,9,24) 108.6977 calculate D2E/DX2 analytically ! ! A46 A(23,9,24) 105.4523 calculate D2E/DX2 analytically ! ! A47 A(5,10,9) 115.1589 calculate D2E/DX2 analytically ! ! A48 A(5,10,25) 106.9846 calculate D2E/DX2 analytically ! ! A49 A(5,10,26) 109.6823 calculate D2E/DX2 analytically ! ! A50 A(9,10,25) 109.566 calculate D2E/DX2 analytically ! ! A51 A(9,10,26) 109.0867 calculate D2E/DX2 analytically ! ! A52 A(25,10,26) 105.9555 calculate D2E/DX2 analytically ! ! A53 A(4,11,12) 122.1008 calculate D2E/DX2 analytically ! ! A54 A(4,11,27) 118.8665 calculate D2E/DX2 analytically ! ! A55 A(5,11,12) 122.1024 calculate D2E/DX2 analytically ! ! A56 A(5,11,27) 118.8587 calculate D2E/DX2 analytically ! ! A57 A(12,11,27) 108.0271 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0464 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.8774 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.8826 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0413 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.8532 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) 120.6477 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -124.9954 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,5) 178.9882 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,17) -59.5109 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,18) 54.8461 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.9117 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 125.0543 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -120.5948 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -179.0146 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,15) -54.872 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) 59.4789 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.8352 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -143.8566 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 69.1907 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,5) -125.0024 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,7) 91.9762 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,11) -54.9765 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 120.8884 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,7) -22.133 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -169.0857 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0148 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) -142.3299 calculate D2E/DX2 analytically ! ! D28 D(7,4,5,6) 142.3008 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,10) -0.0144 calculate D2E/DX2 analytically ! ! D30 D(3,4,7,8) -173.3406 calculate D2E/DX2 analytically ! ! D31 D(3,4,7,19) 64.631 calculate D2E/DX2 analytically ! ! D32 D(3,4,7,20) -49.8638 calculate D2E/DX2 analytically ! ! D33 D(5,4,7,8) 42.0958 calculate D2E/DX2 analytically ! ! D34 D(5,4,7,19) -79.9326 calculate D2E/DX2 analytically ! ! D35 D(5,4,7,20) 165.5726 calculate D2E/DX2 analytically ! ! D36 D(11,4,7,8) -25.6181 calculate D2E/DX2 analytically ! ! D37 D(11,4,7,19) -147.6465 calculate D2E/DX2 analytically ! ! D38 D(11,4,7,20) 97.8587 calculate D2E/DX2 analytically ! ! D39 D(3,4,11,12) 2.3795 calculate D2E/DX2 analytically ! ! D40 D(3,4,11,27) 142.1063 calculate D2E/DX2 analytically ! ! D41 D(7,4,11,12) -143.3125 calculate D2E/DX2 analytically ! ! D42 D(7,4,11,27) -3.5857 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) 0.8382 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,17) -120.8849 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,18) 125.0027 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,1) 143.8519 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,17) 22.1289 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,18) -91.9836 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -69.204 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,17) 169.0729 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,18) 54.9605 calculate D2E/DX2 analytically ! ! D52 D(4,5,10,9) -42.0686 calculate D2E/DX2 analytically ! ! D53 D(4,5,10,25) 79.9589 calculate D2E/DX2 analytically ! ! D54 D(4,5,10,26) -165.5521 calculate D2E/DX2 analytically ! ! D55 D(6,5,10,9) 173.3597 calculate D2E/DX2 analytically ! ! D56 D(6,5,10,25) -64.6128 calculate D2E/DX2 analytically ! ! D57 D(6,5,10,26) 49.8761 calculate D2E/DX2 analytically ! ! D58 D(11,5,10,9) 25.6321 calculate D2E/DX2 analytically ! ! D59 D(11,5,10,25) 147.6596 calculate D2E/DX2 analytically ! ! D60 D(11,5,10,26) -97.8514 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,12) -2.3594 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,27) -142.0763 calculate D2E/DX2 analytically ! ! D63 D(10,5,11,12) 143.3306 calculate D2E/DX2 analytically ! ! D64 D(10,5,11,27) 3.6137 calculate D2E/DX2 analytically ! ! D65 D(4,7,8,9) -41.714 calculate D2E/DX2 analytically ! ! D66 D(4,7,8,21) -165.1749 calculate D2E/DX2 analytically ! ! D67 D(4,7,8,22) 80.7726 calculate D2E/DX2 analytically ! ! D68 D(19,7,8,9) 78.9174 calculate D2E/DX2 analytically ! ! D69 D(19,7,8,21) -44.5435 calculate D2E/DX2 analytically ! ! D70 D(19,7,8,22) -158.596 calculate D2E/DX2 analytically ! ! D71 D(20,7,8,9) -165.5042 calculate D2E/DX2 analytically ! ! D72 D(20,7,8,21) 71.0349 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,22) -43.0176 calculate D2E/DX2 analytically ! ! D74 D(7,8,9,10) 0.0148 calculate D2E/DX2 analytically ! ! D75 D(7,8,9,23) -122.4291 calculate D2E/DX2 analytically ! ! D76 D(7,8,9,24) 122.3019 calculate D2E/DX2 analytically ! ! D77 D(21,8,9,10) 122.4635 calculate D2E/DX2 analytically ! ! D78 D(21,8,9,23) 0.0196 calculate D2E/DX2 analytically ! ! D79 D(21,8,9,24) -115.2494 calculate D2E/DX2 analytically ! ! D80 D(22,8,9,10) -122.2628 calculate D2E/DX2 analytically ! ! D81 D(22,8,9,23) 115.2932 calculate D2E/DX2 analytically ! ! D82 D(22,8,9,24) 0.0243 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,5) 41.6903 calculate D2E/DX2 analytically ! ! D84 D(8,9,10,25) -78.9364 calculate D2E/DX2 analytically ! ! D85 D(8,9,10,26) 165.4888 calculate D2E/DX2 analytically ! ! D86 D(23,9,10,5) 165.1496 calculate D2E/DX2 analytically ! ! D87 D(23,9,10,25) 44.5228 calculate D2E/DX2 analytically ! ! D88 D(23,9,10,26) -71.0519 calculate D2E/DX2 analytically ! ! D89 D(24,9,10,5) -80.8041 calculate D2E/DX2 analytically ! ! D90 D(24,9,10,25) 158.5692 calculate D2E/DX2 analytically ! ! D91 D(24,9,10,26) 42.9944 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 -6.333554 0.586984 -0.026910 2 6 0 -6.343006 -0.673025 -0.461597 3 6 0 -5.135637 -1.567551 -0.514411 4 6 0 -3.835557 -0.951378 -0.005296 5 6 0 -3.824971 0.490545 0.492826 6 6 0 -5.114136 1.307067 0.478366 7 6 0 -2.596774 -1.394415 -0.785313 8 6 0 -1.251818 -0.920885 -0.201945 9 6 0 -1.240737 0.553158 0.307154 10 6 0 -2.576511 1.303798 0.146978 11 6 0 -3.669090 -0.654599 1.468242 12 17 0 -4.933024 -1.060127 2.668870 13 1 0 -7.259848 1.159690 -0.023299 14 1 0 -7.276769 -1.113463 -0.808218 15 1 0 -5.342258 -2.496628 0.038947 16 1 0 -4.979177 -1.880871 -1.557859 17 1 0 -4.948346 2.195451 -0.149892 18 1 0 -5.311076 1.699158 1.488091 19 1 0 -2.708700 -1.011983 -1.810753 20 1 0 -2.585569 -2.489768 -0.870978 21 1 0 -0.478599 -1.061523 -0.965616 22 1 0 -0.972465 -1.587106 0.622904 23 1 0 -0.462388 1.124767 -0.210812 24 1 0 -0.955868 0.564596 1.365924 25 1 0 -2.688906 1.637541 -0.895284 26 1 0 -2.550080 2.218127 0.755718 27 1 0 -2.703392 -0.820778 1.929157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332916 0.000000 3 C 2.512904 1.503565 0.000000 4 C 2.933772 2.563785 1.526131 0.000000 5 C 2.563672 2.933482 2.639722 1.525575 0.000000 6 C 1.503597 2.512850 3.041298 2.639937 1.526061 7 C 4.297051 3.828766 2.559138 1.529474 2.587505 8 C 5.303617 5.103827 3.949666 2.591390 3.015950 9 C 5.103874 5.303550 4.510279 3.015682 2.591652 10 C 3.828764 4.297054 3.902717 2.587315 1.529589 11 C 3.297935 3.297642 2.629668 1.512317 1.512313 12 Cl 3.455675 3.455101 3.229831 2.892650 2.892669 13 H 1.089048 2.095602 3.491605 4.022773 3.537304 14 H 2.095619 1.089057 2.208385 3.537358 4.022495 15 H 3.239702 2.139525 1.100945 2.158681 3.381031 16 H 3.204443 2.126197 1.100652 2.140626 3.340826 17 H 2.126286 3.204745 3.785252 3.340919 2.140505 18 H 2.139537 3.239354 3.835646 3.381228 2.158659 19 H 4.344924 3.891438 2.806988 2.129121 2.968186 20 H 4.922017 4.193624 2.735045 2.162988 3.504047 21 H 6.154612 5.898833 4.706129 3.493352 3.966633 22 H 5.821530 5.554674 4.315770 2.999346 3.531338 23 H 5.898612 6.154398 5.401852 3.966218 3.493467 24 H 5.555178 5.821752 5.054916 3.531434 2.999923 25 H 3.891171 4.345026 4.050207 2.968062 2.129106 26 H 4.193783 4.922083 4.757067 3.503905 2.163099 27 H 4.357300 4.357100 3.527677 2.245208 2.245117 6 7 8 9 10 6 C 0.000000 7 C 3.902819 0.000000 8 C 4.510442 1.540603 0.000000 9 C 3.949798 2.612539 1.559521 0.000000 10 C 2.559173 2.854808 2.612617 1.540587 0.000000 11 C 2.629856 2.603017 2.950192 2.950203 2.602841 12 Cl 3.230281 4.183443 4.670358 4.670479 4.183448 13 H 2.208500 5.371068 6.360592 6.058612 4.688647 14 H 3.491597 4.688476 6.058439 6.360453 5.371031 15 H 3.835781 3.071149 4.390068 5.118164 4.701517 16 H 3.785152 2.551335 4.080843 4.835152 4.338362 17 H 1.100646 4.338293 4.835139 4.080733 2.551230 18 H 1.100938 4.701701 5.118439 4.390397 3.071277 19 H 4.050207 1.100141 2.172342 3.014981 3.035296 20 H 4.757135 1.098755 2.165154 3.529301 3.927780 21 H 5.402175 2.151742 1.095829 2.192714 3.351693 22 H 5.054756 2.158376 1.096478 2.180000 3.340179 23 H 4.706055 3.351408 2.192709 1.095835 2.151647 24 H 4.316273 3.340377 2.180012 1.096483 2.158410 25 H 2.806754 3.035349 3.015209 2.172311 1.100148 26 H 2.735203 3.927775 3.529305 2.165111 1.098754 27 H 3.527633 2.776467 2.580442 2.580301 2.775983 11 12 13 14 15 11 C 0.000000 12 Cl 1.789830 0.000000 13 H 4.290674 4.193980 0.000000 14 H 4.290475 4.193582 2.404913 0.000000 15 H 2.869747 3.024484 4.129126 2.524513 0.000000 16 H 3.518147 4.305926 4.098945 2.535707 1.749507 17 H 3.518186 4.306326 2.536113 4.099251 4.712370 18 H 2.869962 3.025032 2.524488 4.128901 4.439100 19 H 3.435387 5.001696 5.350150 4.677887 3.544177 20 H 3.164461 4.481624 5.990491 4.889326 2.902989 21 H 4.033421 5.749035 7.197714 6.800190 5.169512 22 H 2.975895 4.488844 6.891564 6.482029 4.501481 23 H 4.033399 5.749167 6.800136 7.197386 6.081942 24 H 2.976320 4.489451 6.482611 6.891776 5.511114 25 H 3.435247 5.001668 4.677843 5.350150 5.000442 26 H 3.164241 4.481687 4.889691 5.990574 5.526204 27 H 1.082880 2.361297 5.338130 5.338039 3.653078 16 17 18 19 20 16 H 0.000000 17 H 4.312740 0.000000 18 H 4.712174 1.749534 0.000000 19 H 2.444174 4.249953 5.000502 0.000000 20 H 2.563575 5.296598 5.526364 1.755616 0.000000 21 H 4.612730 5.590342 6.082341 2.385385 2.547187 22 H 4.571189 5.541893 5.511046 3.044334 2.376676 23 H 5.590150 4.612363 5.169717 3.488758 4.243652 24 H 5.542187 4.571353 4.502221 3.955920 4.121747 25 H 4.250127 2.443756 3.544016 2.803294 4.128674 26 H 5.296691 2.563655 2.903240 4.128625 4.981132 27 H 4.296775 4.296498 3.653030 3.744798 3.261927 21 22 23 24 25 21 H 0.000000 22 H 1.744574 0.000000 23 H 2.312976 2.882624 0.000000 24 H 2.882383 2.276439 1.744538 0.000000 25 H 3.489319 3.955934 2.385125 3.044288 0.000000 26 H 4.243834 4.121444 2.547169 2.376557 1.755608 27 H 3.658876 2.299927 3.658786 2.300072 3.744463 26 27 26 H 0.000000 27 H 3.261196 0.000000 Stoichiometry C11H15Cl Framework group C1[X(C11H15Cl)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154440 -1.314799 -0.665547 2 6 0 -2.154573 -1.313276 0.667369 3 6 0 -1.025681 -0.805983 1.521162 4 6 0 0.174015 -0.244847 0.762920 5 6 0 0.173799 -0.246019 -0.762655 6 6 0 -1.025666 -0.808486 -1.520135 7 6 0 1.518374 -0.544733 1.427794 8 6 0 2.736542 0.140484 0.779719 9 6 0 2.736598 0.139235 -0.779801 10 6 0 1.518374 -0.546662 -1.427013 11 6 0 0.042047 1.053744 -0.000850 12 17 0 -1.472682 2.007205 -0.001327 13 1 0 -3.020193 -1.701574 -1.201180 14 1 0 -3.020154 -1.699451 1.203732 15 1 0 -1.406563 -0.044861 2.219519 16 1 0 -0.671645 -1.631311 2.157501 17 1 0 -0.671328 -1.634628 -2.155238 18 1 0 -1.406757 -0.048477 -2.219579 19 1 0 1.653072 -1.636310 1.402748 20 1 0 1.474939 -0.270054 2.490775 21 1 0 3.643635 -0.345084 1.156875 22 1 0 2.788973 1.175675 1.137345 23 1 0 3.643563 -0.347251 -1.156100 24 1 0 2.789493 1.173830 -1.139094 25 1 0 1.652971 -1.638225 -1.400545 26 1 0 1.475066 -0.273374 -2.490356 27 1 0 0.874198 1.746676 -0.001629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1762621 0.7094842 0.6591045 Standard basis: 6-31G(d) (6D, 7F) There are 214 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. 214 basis functions, 420 primitive gaussians, 214 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 838.5074534692 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 214 RedAO= T NBF= 214 NBsUse= 214 1.00D-06 NBFU= 214 Initial guess read from the checkpoint file: chk.chk 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) (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) 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 integrals in memory in canonical form, NReq= 270821510. SCF Done: E(RB+HF-LYP) = -888.356586989 A.U. after 1 cycles Convg = 0.3714D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 214 NBasis= 214 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 214 NOA= 49 NOB= 49 NVA= 165 NVB= 165 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 265454190. There are 84 degrees of freedom in the 1st order CPHF. 81 vectors were produced by pass 0. AX will form 81 AO Fock derivatives at one time. 81 vectors were produced by pass 1. 81 vectors were produced by pass 2. 81 vectors were produced by pass 3. 81 vectors were produced by pass 4. 45 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 453 with in-core refinement. Isotropic polarizability for W= 0.000000 113.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52727 -10.23559 -10.20227 -10.20204 -10.18870 Alpha occ. eigenvalues -- -10.18869 -10.18775 -10.18774 -10.18724 -10.18706 Alpha occ. eigenvalues -- -10.17763 -10.17675 -9.44335 -7.20729 -7.19758 Alpha occ. eigenvalues -- -7.19744 -0.90254 -0.81993 -0.79800 -0.76794 Alpha occ. eigenvalues -- -0.76331 -0.71528 -0.67152 -0.64100 -0.60024 Alpha occ. eigenvalues -- -0.56337 -0.53242 -0.49504 -0.47497 -0.47411 Alpha occ. eigenvalues -- -0.47086 -0.45221 -0.42371 -0.42224 -0.40836 Alpha occ. eigenvalues -- -0.40479 -0.38328 -0.37622 -0.36388 -0.35773 Alpha occ. eigenvalues -- -0.35600 -0.34017 -0.33686 -0.32168 -0.29956 Alpha occ. eigenvalues -- -0.29578 -0.25918 -0.25489 -0.23221 Alpha virt. eigenvalues -- 0.03634 0.03681 0.07388 0.09579 0.11634 Alpha virt. eigenvalues -- 0.11740 0.12205 0.12670 0.14074 0.14818 Alpha virt. eigenvalues -- 0.16033 0.16535 0.16623 0.17628 0.18885 Alpha virt. eigenvalues -- 0.19978 0.20852 0.21344 0.21564 0.22005 Alpha virt. eigenvalues -- 0.23454 0.25650 0.26244 0.26961 0.27288 Alpha virt. eigenvalues -- 0.29596 0.32723 0.36308 0.40101 0.40272 Alpha virt. eigenvalues -- 0.43610 0.45551 0.48806 0.49437 0.50448 Alpha virt. eigenvalues -- 0.51986 0.53304 0.54033 0.55081 0.57054 Alpha virt. eigenvalues -- 0.58555 0.58814 0.59827 0.61250 0.63208 Alpha virt. eigenvalues -- 0.64123 0.64726 0.65249 0.65947 0.67644 Alpha virt. eigenvalues -- 0.67745 0.69017 0.70272 0.72296 0.76126 Alpha virt. eigenvalues -- 0.77514 0.78763 0.79006 0.79308 0.82875 Alpha virt. eigenvalues -- 0.84578 0.85281 0.85471 0.86540 0.87543 Alpha virt. eigenvalues -- 0.88049 0.88736 0.88936 0.90623 0.91380 Alpha virt. eigenvalues -- 0.91611 0.93156 0.94023 0.94205 0.94490 Alpha virt. eigenvalues -- 0.96116 0.97579 0.97654 0.99140 0.99622 Alpha virt. eigenvalues -- 1.00888 1.06567 1.07519 1.09771 1.09896 Alpha virt. eigenvalues -- 1.11670 1.13396 1.21424 1.23390 1.23758 Alpha virt. eigenvalues -- 1.28891 1.32762 1.40873 1.41025 1.48188 Alpha virt. eigenvalues -- 1.51673 1.54309 1.57326 1.57360 1.63891 Alpha virt. eigenvalues -- 1.69248 1.70464 1.72598 1.73588 1.74107 Alpha virt. eigenvalues -- 1.77806 1.80786 1.83621 1.86213 1.86667 Alpha virt. eigenvalues -- 1.88144 1.89691 1.93282 1.94437 1.95007 Alpha virt. eigenvalues -- 2.00865 2.00996 2.02331 2.05774 2.05855 Alpha virt. eigenvalues -- 2.11025 2.13657 2.14775 2.16096 2.16642 Alpha virt. eigenvalues -- 2.19902 2.20495 2.28441 2.29258 2.30930 Alpha virt. eigenvalues -- 2.31078 2.31484 2.37668 2.38400 2.40202 Alpha virt. eigenvalues -- 2.43497 2.46268 2.50641 2.51893 2.52241 Alpha virt. eigenvalues -- 2.56554 2.57149 2.57429 2.60623 2.62631 Alpha virt. eigenvalues -- 2.72783 2.74296 2.77760 2.79354 2.83130 Alpha virt. eigenvalues -- 2.86893 2.99373 3.11642 4.05763 4.14730 Alpha virt. eigenvalues -- 4.21509 4.22438 4.31074 4.31227 4.38133 Alpha virt. eigenvalues -- 4.42847 4.48196 4.60238 4.64042 4.81454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.840652 0.717011 -0.033440 -0.006641 -0.034045 0.363173 2 C 0.717011 4.840609 0.363185 -0.034052 -0.006651 -0.033440 3 C -0.033440 0.363185 5.095053 0.381318 -0.032274 -0.035691 4 C -0.006641 -0.034052 0.381318 4.960860 0.338454 -0.032276 5 C -0.034045 -0.006651 -0.032274 0.338454 4.960847 0.381324 6 C 0.363173 -0.033440 -0.035691 -0.032276 0.381324 5.095028 7 C 0.000262 0.002577 -0.033019 0.385244 -0.035159 0.002618 8 C -0.000007 -0.000104 0.003844 -0.028784 -0.011178 0.000199 9 C -0.000104 -0.000007 0.000199 -0.011181 -0.028773 0.003844 10 C 0.002578 0.000262 0.002622 -0.035169 0.385231 -0.033020 11 C -0.002055 -0.002040 -0.028247 0.185704 0.185708 -0.028230 12 Cl -0.001717 -0.001717 -0.004130 -0.042521 -0.042515 -0.004127 13 H 0.359426 -0.038547 0.006713 0.000092 0.004171 -0.053626 14 H -0.038552 0.359431 -0.053633 0.004172 0.000092 0.006713 15 H -0.000742 -0.033589 0.351319 -0.026451 0.003944 0.000594 16 H -0.000572 -0.033730 0.362892 -0.043557 -0.000418 0.000863 17 H -0.033721 -0.000566 0.000863 -0.000419 -0.043566 0.362877 18 H -0.033588 -0.000751 0.000593 0.003943 -0.026448 0.351341 19 H 0.000116 -0.000035 -0.005397 -0.036620 -0.008033 0.000168 20 H -0.000011 0.000107 -0.003853 -0.038107 0.005819 -0.000094 21 H 0.000000 0.000002 -0.000113 0.003940 -0.000015 0.000008 22 H 0.000001 -0.000002 -0.000070 -0.003769 -0.000007 -0.000007 23 H 0.000002 0.000000 0.000008 -0.000015 0.003939 -0.000113 24 H -0.000002 0.000001 -0.000007 -0.000008 -0.003763 -0.000070 25 H -0.000035 0.000116 0.000168 -0.008036 -0.036629 -0.005401 26 H 0.000107 -0.000011 -0.000094 0.005820 -0.038099 -0.003850 27 H -0.000132 -0.000132 0.001404 -0.026793 -0.026797 0.001402 7 8 9 10 11 12 1 C 0.000262 -0.000007 -0.000104 0.002578 -0.002055 -0.001717 2 C 0.002577 -0.000104 -0.000007 0.000262 -0.002040 -0.001717 3 C -0.033019 0.003844 0.000199 0.002622 -0.028247 -0.004130 4 C 0.385244 -0.028784 -0.011181 -0.035169 0.185704 -0.042521 5 C -0.035159 -0.011178 -0.028773 0.385231 0.185708 -0.042515 6 C 0.002618 0.000199 0.003844 -0.033020 -0.028230 -0.004127 7 C 5.028451 0.369139 -0.045726 -0.014194 -0.034566 0.002454 8 C 0.369139 5.038637 0.358647 -0.045721 -0.007765 -0.000004 9 C -0.045726 0.358647 5.038657 0.369136 -0.007766 -0.000004 10 C -0.014194 -0.045721 0.369136 5.028474 -0.034552 0.002455 11 C -0.034566 -0.007765 -0.007766 -0.034552 5.468394 0.237452 12 Cl 0.002454 -0.000004 -0.000004 0.002455 0.237452 16.948151 13 H -0.000001 0.000000 0.000002 -0.000111 -0.000064 0.000062 14 H -0.000111 0.000002 0.000000 -0.000001 -0.000064 0.000062 15 H -0.000399 -0.000201 -0.000005 -0.000151 -0.012631 0.006491 16 H -0.005322 0.000351 -0.000003 0.000105 0.005372 0.000169 17 H 0.000105 -0.000003 0.000351 -0.005324 0.005372 0.000168 18 H -0.000151 -0.000005 -0.000200 -0.000400 -0.012624 0.006489 19 H 0.364944 -0.039069 -0.002075 0.003188 0.006552 -0.000130 20 H 0.366882 -0.032975 0.004518 0.000079 -0.004625 0.000154 21 H -0.030187 0.371567 -0.032433 0.002302 0.000350 -0.000002 22 H -0.037042 0.375633 -0.037370 0.002773 0.002180 -0.000044 23 H 0.002299 -0.032432 0.371571 -0.030191 0.000350 -0.000002 24 H 0.002776 -0.037366 0.375627 -0.037038 0.002174 -0.000044 25 H 0.003191 -0.002073 -0.039069 0.364948 0.006552 -0.000130 26 H 0.000079 0.004518 -0.032981 0.366873 -0.004628 0.000154 27 H -0.008967 0.003514 0.003520 -0.008977 0.371179 -0.048288 13 14 15 16 17 18 1 C 0.359426 -0.038552 -0.000742 -0.000572 -0.033721 -0.033588 2 C -0.038547 0.359431 -0.033589 -0.033730 -0.000566 -0.000751 3 C 0.006713 -0.053633 0.351319 0.362892 0.000863 0.000593 4 C 0.000092 0.004172 -0.026451 -0.043557 -0.000419 0.003943 5 C 0.004171 0.000092 0.003944 -0.000418 -0.043566 -0.026448 6 C -0.053626 0.006713 0.000594 0.000863 0.362877 0.351341 7 C -0.000001 -0.000111 -0.000399 -0.005322 0.000105 -0.000151 8 C 0.000000 0.000002 -0.000201 0.000351 -0.000003 -0.000005 9 C 0.000002 0.000000 -0.000005 -0.000003 0.000351 -0.000200 10 C -0.000111 -0.000001 -0.000151 0.000105 -0.005324 -0.000400 11 C -0.000064 -0.000064 -0.012631 0.005372 0.005372 -0.012624 12 Cl 0.000062 0.000062 0.006491 0.000169 0.000168 0.006489 13 H 0.613496 -0.009826 -0.000138 -0.000158 -0.000812 -0.000631 14 H -0.009826 0.613516 -0.000629 -0.000816 -0.000158 -0.000138 15 H -0.000138 -0.000629 0.589673 -0.041112 -0.000027 0.000113 16 H -0.000158 -0.000816 -0.041112 0.602930 0.000052 -0.000027 17 H -0.000812 -0.000158 -0.000027 0.000052 0.602939 -0.041110 18 H -0.000631 -0.000138 0.000113 -0.000027 -0.041110 0.589636 19 H 0.000000 -0.000009 -0.000191 0.005177 -0.000059 -0.000004 20 H 0.000000 0.000003 0.002325 -0.000052 0.000000 0.000004 21 H 0.000000 0.000000 0.000002 -0.000010 0.000000 0.000000 22 H 0.000000 0.000000 0.000007 0.000011 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000002 24 H 0.000000 0.000000 0.000000 -0.000001 0.000011 0.000007 25 H -0.000009 0.000000 -0.000004 -0.000059 0.005183 -0.000191 26 H 0.000003 0.000000 0.000004 0.000000 -0.000052 0.002323 27 H 0.000004 0.000004 0.000377 -0.000063 -0.000063 0.000377 19 20 21 22 23 24 1 C 0.000116 -0.000011 0.000000 0.000001 0.000002 -0.000002 2 C -0.000035 0.000107 0.000002 -0.000002 0.000000 0.000001 3 C -0.005397 -0.003853 -0.000113 -0.000070 0.000008 -0.000007 4 C -0.036620 -0.038107 0.003940 -0.003769 -0.000015 -0.000008 5 C -0.008033 0.005819 -0.000015 -0.000007 0.003939 -0.003763 6 C 0.000168 -0.000094 0.000008 -0.000007 -0.000113 -0.000070 7 C 0.364944 0.366882 -0.030187 -0.037042 0.002299 0.002776 8 C -0.039069 -0.032975 0.371567 0.375633 -0.032432 -0.037366 9 C -0.002075 0.004518 -0.032433 -0.037370 0.371571 0.375627 10 C 0.003188 0.000079 0.002302 0.002773 -0.030191 -0.037038 11 C 0.006552 -0.004625 0.000350 0.002180 0.000350 0.002174 12 Cl -0.000130 0.000154 -0.000002 -0.000044 -0.000002 -0.000044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000009 0.000003 0.000000 0.000000 0.000000 0.000000 15 H -0.000191 0.002325 0.000002 0.000007 0.000000 0.000000 16 H 0.005177 -0.000052 -0.000010 0.000011 0.000000 -0.000001 17 H -0.000059 0.000000 0.000000 -0.000001 -0.000010 0.000011 18 H -0.000004 0.000004 0.000000 0.000000 0.000002 0.000007 19 H 0.613863 -0.040853 -0.006576 0.005786 0.000286 -0.000142 20 H -0.040853 0.606194 0.000333 -0.007139 -0.000114 -0.000152 21 H -0.006576 0.000333 0.593591 -0.036972 -0.010912 0.004168 22 H 0.005786 -0.007139 -0.036972 0.599655 0.004170 -0.012107 23 H 0.000286 -0.000114 -0.010912 0.004170 0.593596 -0.036977 24 H -0.000142 -0.000152 0.004168 -0.012107 -0.036977 0.599663 25 H -0.000220 -0.000109 0.000285 -0.000142 -0.006585 0.005786 26 H -0.000109 0.000011 -0.000114 -0.000152 0.000336 -0.007144 27 H 0.000073 0.000888 -0.000052 0.001543 -0.000052 0.001545 25 26 27 1 C -0.000035 0.000107 -0.000132 2 C 0.000116 -0.000011 -0.000132 3 C 0.000168 -0.000094 0.001404 4 C -0.008036 0.005820 -0.026793 5 C -0.036629 -0.038099 -0.026797 6 C -0.005401 -0.003850 0.001402 7 C 0.003191 0.000079 -0.008967 8 C -0.002073 0.004518 0.003514 9 C -0.039069 -0.032981 0.003520 10 C 0.364948 0.366873 -0.008977 11 C 0.006552 -0.004628 0.371179 12 Cl -0.000130 0.000154 -0.048288 13 H -0.000009 0.000003 0.000004 14 H 0.000000 0.000000 0.000004 15 H -0.000004 0.000004 0.000377 16 H -0.000059 0.000000 -0.000063 17 H 0.005183 -0.000052 -0.000063 18 H -0.000191 0.002323 0.000377 19 H -0.000220 -0.000109 0.000073 20 H -0.000109 0.000011 0.000888 21 H 0.000285 -0.000114 -0.000052 22 H -0.000142 -0.000152 0.001543 23 H -0.006585 0.000336 -0.000052 24 H 0.005786 -0.007144 0.001545 25 H 0.613881 -0.040853 0.000073 26 H -0.040853 0.606210 0.000890 27 H 0.000073 0.000890 0.548235 Mulliken atomic charges: 1 1 C -0.097963 2 C -0.097926 3 C -0.340213 4 C 0.104851 5 C 0.104841 6 C -0.340207 7 C -0.286177 8 C -0.288361 9 C -0.288375 10 C -0.286176 11 C -0.297483 12 Cl -0.058885 13 H 0.119954 14 H 0.119945 15 H 0.161423 16 H 0.147980 17 H 0.147972 18 H 0.161439 19 H 0.139369 20 H 0.140769 21 H 0.140838 22 H 0.143065 23 H 0.140844 24 H 0.143061 25 H 0.139362 26 H 0.140762 27 H 0.185290 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021992 2 C 0.022019 3 C -0.030810 4 C 0.104851 5 C 0.104841 6 C -0.030796 7 C -0.006039 8 C -0.004458 9 C -0.004471 10 C -0.006052 11 C -0.112193 12 Cl -0.058885 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 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.011499 2 C 0.011591 3 C 0.109205 4 C -0.008336 5 C -0.008346 6 C 0.109214 7 C 0.130938 8 C 0.102353 9 C 0.102344 10 C 0.130957 11 C 0.280552 12 Cl -0.338356 13 H -0.016151 14 H -0.016170 15 H -0.041418 16 H -0.038174 17 H -0.038161 18 H -0.041416 19 H -0.062838 20 H -0.054463 21 H -0.051557 22 H -0.042216 23 H -0.051553 24 H -0.042228 25 H -0.062853 26 H -0.054479 27 H -0.019933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004652 2 C -0.004580 3 C 0.029613 4 C -0.008336 5 C -0.008346 6 C 0.029637 7 C 0.013637 8 C 0.008579 9 C 0.008562 10 C 0.013624 11 C 0.260619 12 Cl -0.338356 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 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2124.2197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8529 Y= -1.5082 Z= 0.0010 Tot= 2.3891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.5016 YY= -82.6506 ZZ= -77.0400 XY= 3.0596 XZ= -0.0022 YZ= 0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8958 YY= -3.2532 ZZ= 2.3574 XY= 3.0596 XZ= -0.0022 YZ= 0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5222 YYY= 5.7467 ZZZ= 0.0032 XYY= 4.5669 XXY= -3.3934 XXZ= 0.0025 XZZ= -4.6090 YZZ= -0.8899 YYZ= -0.0058 XYZ= -0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1505.2274 YYYY= -713.7330 ZZZZ= -635.9516 XXXY= -6.8460 XXXZ= 0.0064 YYYX= -10.3113 YYYZ= 0.0076 ZZZX= -0.0012 ZZZY= -0.0108 XXYY= -361.8522 XXZZ= -354.3089 YYZZ= -220.8376 XXYZ= -0.0043 YYXZ= 0.0068 ZZXY= 1.5655 N-N= 8.385074534692D+02 E-N=-3.760880342785D+03 KE= 8.826796423176D+02 Exact polarizability: 123.824 -1.326 100.496 -0.002 0.017 116.127 Approx polarizability: 160.267 -8.196 152.676 -0.002 0.039 182.326 Full mass-weighted force constant matrix: Low frequencies --- -9.6401 -2.6653 -0.0036 -0.0015 0.0005 15.8279 Low frequencies --- 95.4215 121.9661 155.8621 Diagonal vibrational polarizability: 2.6853994 5.3691889 1.6274400 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 -- 95.3712 121.9604 155.8621 Red. masses -- 2.6557 1.8786 5.3151 Frc consts -- 0.0142 0.0165 0.0761 IR Inten -- 0.1167 0.0452 0.7743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.20 0.00 -0.01 0.02 -0.02 -0.05 -0.11 0.00 2 6 -0.09 0.20 0.00 0.01 -0.02 -0.02 -0.05 -0.11 0.00 3 6 0.05 -0.09 0.00 0.01 -0.04 -0.02 -0.02 -0.15 -0.01 4 6 0.03 -0.05 0.00 0.00 -0.01 -0.01 -0.04 -0.09 0.00 5 6 0.03 -0.05 0.00 0.00 0.01 -0.01 -0.04 -0.09 0.00 6 6 0.05 -0.09 0.00 -0.01 0.04 -0.02 -0.02 -0.15 0.01 7 6 0.04 0.00 0.00 0.01 0.05 0.00 -0.02 -0.03 -0.02 8 6 0.01 0.07 0.00 -0.07 0.16 0.00 -0.11 0.17 0.00 9 6 0.01 0.07 0.00 0.07 -0.16 0.00 -0.11 0.17 0.00 10 6 0.04 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.03 0.02 11 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 12 17 -0.02 -0.07 0.00 0.00 0.00 0.05 0.18 0.18 0.00 13 1 -0.18 0.40 0.00 -0.01 0.03 -0.03 -0.05 -0.08 0.00 14 1 -0.18 0.40 0.00 0.01 -0.03 -0.03 -0.05 -0.08 0.00 15 1 0.19 -0.19 0.18 0.01 -0.06 0.01 0.00 -0.20 0.06 16 1 0.03 -0.25 -0.20 0.03 -0.05 -0.05 0.01 -0.19 -0.07 17 1 0.03 -0.25 0.20 -0.03 0.05 -0.05 0.01 -0.19 0.08 18 1 0.19 -0.19 -0.18 -0.01 0.06 0.01 0.00 -0.21 -0.07 19 1 0.09 0.01 -0.01 0.09 0.06 -0.02 0.11 -0.01 -0.12 20 1 0.03 -0.01 0.00 -0.01 0.04 0.00 -0.03 -0.12 0.00 21 1 0.03 0.11 0.00 0.00 0.44 0.18 -0.04 0.31 0.00 22 1 -0.05 0.07 0.00 -0.33 0.24 -0.20 -0.28 0.18 0.02 23 1 0.03 0.11 0.00 0.00 -0.44 0.18 -0.04 0.32 0.00 24 1 -0.05 0.07 0.00 0.33 -0.24 -0.20 -0.28 0.18 -0.02 25 1 0.09 0.01 0.01 -0.09 -0.06 -0.02 0.11 -0.01 0.12 26 1 0.03 -0.01 0.00 0.01 -0.04 0.00 -0.03 -0.12 0.00 27 1 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.07 -0.19 0.00 4 5 6 A A A Frequencies -- 161.5106 195.9567 205.1077 Red. masses -- 4.0378 2.1171 2.3522 Frc consts -- 0.0621 0.0479 0.0583 IR Inten -- 0.2111 0.0116 0.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.05 -0.01 0.03 -0.06 0.00 0.03 0.00 2 6 -0.04 0.11 -0.05 0.01 -0.03 -0.06 0.00 0.03 0.00 3 6 -0.08 0.21 -0.06 0.00 -0.06 -0.03 -0.04 0.12 0.01 4 6 0.00 0.04 -0.06 -0.01 0.02 0.01 0.01 -0.01 0.00 5 6 0.00 -0.04 -0.06 0.01 -0.02 0.01 0.01 -0.01 0.00 6 6 0.08 -0.21 -0.06 0.00 0.06 -0.03 -0.04 0.12 -0.01 7 6 -0.03 0.02 -0.02 -0.01 0.17 0.07 0.02 -0.11 -0.07 8 6 -0.01 -0.01 -0.01 0.05 -0.01 -0.05 -0.05 0.09 0.00 9 6 0.01 0.00 -0.01 -0.05 0.01 -0.05 -0.05 0.09 0.00 10 6 0.03 -0.02 -0.02 0.01 -0.17 0.07 0.02 -0.11 0.07 11 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.06 -0.01 0.00 12 17 0.00 0.00 0.19 0.00 0.00 0.05 0.03 -0.10 0.00 13 1 0.07 -0.19 -0.04 -0.01 0.06 -0.08 0.02 -0.02 0.01 14 1 -0.07 0.19 -0.04 0.01 -0.06 -0.08 0.02 -0.02 -0.01 15 1 -0.10 0.35 -0.23 -0.02 -0.12 0.02 -0.07 0.23 -0.13 16 1 -0.16 0.31 0.12 0.03 -0.09 -0.09 -0.11 0.20 0.15 17 1 0.16 -0.31 0.12 -0.03 0.09 -0.09 -0.10 0.20 -0.15 18 1 0.10 -0.35 -0.23 0.02 0.12 0.02 -0.07 0.23 0.12 19 1 -0.05 0.02 0.02 -0.01 0.16 0.33 0.07 -0.10 -0.29 20 1 -0.05 0.06 -0.03 -0.03 0.40 0.01 0.05 -0.31 -0.02 21 1 -0.02 -0.03 0.00 -0.01 -0.16 -0.12 0.01 0.22 0.01 22 1 0.01 -0.01 0.00 0.26 -0.01 -0.06 -0.22 0.09 0.03 23 1 0.02 0.03 0.00 0.01 0.16 -0.12 0.01 0.22 -0.01 24 1 -0.01 0.01 0.00 -0.26 0.01 -0.06 -0.22 0.09 -0.03 25 1 0.05 -0.02 0.02 0.01 -0.16 0.33 0.07 -0.09 0.29 26 1 0.06 -0.05 -0.03 0.03 -0.41 0.01 0.05 -0.31 0.02 27 1 0.00 0.00 -0.20 0.00 0.00 0.04 0.04 0.01 0.00 7 8 9 A A A Frequencies -- 259.2090 302.1035 377.4919 Red. masses -- 2.7406 3.4906 2.1201 Frc consts -- 0.1085 0.1877 0.1780 IR Inten -- 1.6541 0.0880 0.0181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.07 -0.02 -0.09 -0.09 0.20 0.00 2 6 -0.04 0.00 0.00 -0.07 0.02 -0.09 0.09 -0.20 0.01 3 6 -0.06 0.04 0.00 -0.15 0.02 0.05 -0.02 0.02 0.01 4 6 0.00 -0.07 0.01 -0.03 -0.02 0.16 0.00 0.00 0.00 5 6 0.00 -0.07 -0.01 0.03 0.02 0.16 0.00 0.00 0.00 6 6 -0.06 0.04 0.00 0.15 -0.02 0.05 0.02 -0.02 0.01 7 6 -0.03 0.11 0.12 0.07 -0.03 0.01 -0.01 0.00 0.00 8 6 -0.03 0.04 0.01 0.01 0.02 -0.15 -0.01 0.00 0.00 9 6 -0.03 0.04 -0.01 -0.01 -0.02 -0.15 0.01 0.00 0.00 10 6 -0.03 0.11 -0.12 -0.07 0.03 0.01 0.01 0.00 0.00 11 6 0.05 -0.08 0.00 0.00 0.00 0.19 0.00 0.00 -0.02 12 17 0.11 -0.10 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 -0.03 -0.02 0.00 0.13 -0.04 -0.17 -0.14 0.34 0.00 14 1 -0.03 -0.02 0.00 -0.13 0.04 -0.17 0.14 -0.34 0.00 15 1 -0.07 0.14 -0.11 -0.23 0.08 -0.05 -0.22 0.19 -0.27 16 1 -0.13 0.11 0.12 -0.27 0.05 0.15 -0.01 0.26 0.30 17 1 -0.13 0.11 -0.12 0.27 -0.05 0.15 0.01 -0.26 0.30 18 1 -0.07 0.14 0.11 0.23 -0.08 -0.05 0.22 -0.19 -0.27 19 1 0.03 0.11 0.41 0.09 -0.02 -0.04 -0.01 0.00 0.00 20 1 -0.09 0.39 0.05 0.25 -0.04 0.02 -0.01 0.01 -0.01 21 1 -0.03 0.02 -0.01 0.05 0.09 -0.16 -0.01 0.00 0.00 22 1 0.03 0.04 -0.03 -0.03 0.03 -0.19 -0.01 0.00 0.00 23 1 -0.03 0.02 0.01 -0.05 -0.09 -0.16 0.01 0.00 0.00 24 1 0.03 0.04 0.03 0.03 -0.03 -0.19 0.01 0.00 0.00 25 1 0.03 0.11 -0.41 -0.09 0.02 -0.04 0.01 0.00 0.00 26 1 -0.09 0.39 -0.05 -0.25 0.04 0.02 0.01 -0.01 -0.01 27 1 0.07 -0.11 0.00 0.00 0.00 0.26 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 408.9779 426.8650 440.5782 Red. masses -- 3.8040 4.4019 4.6740 Frc consts -- 0.3749 0.4726 0.5345 IR Inten -- 1.0908 0.7858 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 0.00 -0.17 -0.08 0.00 -0.10 -0.02 -0.13 2 6 -0.13 -0.04 0.00 -0.17 -0.08 0.00 0.10 0.02 -0.13 3 6 -0.11 0.01 -0.01 -0.08 -0.04 -0.10 0.09 0.05 -0.07 4 6 0.02 -0.12 0.00 -0.05 0.15 -0.01 0.15 0.05 0.08 5 6 0.02 -0.12 0.00 -0.05 0.15 0.01 -0.15 -0.05 0.08 6 6 -0.11 0.01 0.01 -0.08 -0.04 0.10 -0.09 -0.05 -0.07 7 6 0.14 0.01 -0.03 -0.01 0.07 -0.11 0.22 -0.04 0.10 8 6 0.19 0.04 0.00 0.10 0.02 -0.01 0.15 0.04 0.10 9 6 0.19 0.04 0.00 0.10 0.02 0.01 -0.15 -0.04 0.10 10 6 0.14 0.01 0.03 -0.01 0.07 0.11 -0.22 0.04 0.10 11 6 -0.07 -0.11 0.00 0.07 0.15 0.00 0.00 0.00 -0.06 12 17 -0.07 0.08 0.00 0.10 -0.11 0.00 0.00 0.00 -0.02 13 1 -0.13 0.00 -0.03 -0.10 -0.13 -0.08 -0.15 -0.04 -0.04 14 1 -0.13 0.00 0.03 -0.10 -0.13 0.08 0.15 0.04 -0.04 15 1 -0.13 0.19 -0.22 -0.09 -0.22 0.09 -0.03 0.00 -0.08 16 1 -0.24 0.12 0.20 0.06 -0.12 -0.28 0.02 0.03 -0.06 17 1 -0.24 0.12 -0.20 0.06 -0.12 0.28 -0.02 -0.03 -0.06 18 1 -0.13 0.19 0.22 -0.09 -0.22 -0.09 0.03 0.00 -0.08 19 1 0.22 0.02 -0.02 -0.05 0.07 -0.26 0.23 -0.03 -0.06 20 1 0.14 0.01 -0.03 0.04 -0.09 -0.07 0.20 -0.18 0.13 21 1 0.16 0.00 0.02 0.01 -0.13 0.01 0.24 0.11 -0.03 22 1 0.22 0.03 0.02 0.24 0.00 0.05 0.10 0.05 0.06 23 1 0.16 0.00 -0.02 0.01 -0.13 -0.01 -0.24 -0.11 -0.03 24 1 0.22 0.03 -0.02 0.24 0.00 -0.05 -0.10 -0.05 0.06 25 1 0.22 0.02 0.02 -0.04 0.07 0.26 -0.23 0.03 -0.06 26 1 0.14 0.01 0.03 0.04 -0.09 0.07 -0.20 0.18 0.13 27 1 -0.07 -0.10 0.00 0.11 0.11 0.00 0.00 0.00 -0.36 13 14 15 A A A Frequencies -- 527.1770 529.2984 625.6238 Red. masses -- 2.6816 4.4191 2.1684 Frc consts -- 0.4391 0.7294 0.5001 IR Inten -- 0.7975 2.4609 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.12 0.06 -0.01 0.05 0.01 0.02 2 6 -0.01 -0.04 -0.02 0.12 0.06 0.01 -0.05 -0.01 0.02 3 6 -0.04 -0.02 0.05 -0.02 -0.01 0.21 -0.04 -0.02 0.02 4 6 -0.05 0.18 0.11 -0.15 -0.03 0.02 -0.04 -0.01 -0.04 5 6 0.05 -0.18 0.11 -0.15 -0.03 -0.02 0.04 0.01 -0.04 6 6 0.04 0.02 0.05 -0.02 -0.01 -0.21 0.04 0.02 0.02 7 6 -0.04 0.02 -0.03 -0.06 0.09 -0.15 0.02 0.10 -0.09 8 6 -0.03 -0.01 -0.02 0.07 0.02 -0.02 0.10 0.09 0.09 9 6 0.03 0.01 -0.02 0.07 0.02 0.02 -0.10 -0.09 0.09 10 6 0.04 -0.02 -0.03 -0.06 0.09 0.15 -0.02 -0.10 -0.09 11 6 0.00 0.00 -0.19 -0.14 -0.11 0.00 0.00 0.00 0.05 12 17 0.00 0.00 0.03 0.07 -0.04 0.00 0.00 0.00 0.00 13 1 0.01 0.08 -0.06 0.03 0.05 0.14 0.08 0.01 -0.03 14 1 -0.01 -0.08 -0.06 0.03 0.06 -0.14 -0.08 -0.01 -0.03 15 1 -0.13 -0.22 0.22 -0.05 -0.02 0.20 -0.01 0.04 -0.03 16 1 0.09 -0.10 -0.13 -0.01 -0.02 0.19 -0.04 0.02 0.05 17 1 -0.09 0.10 -0.13 -0.01 -0.02 -0.19 0.04 -0.02 0.05 18 1 0.13 0.22 0.22 -0.05 -0.02 -0.20 0.01 -0.04 -0.03 19 1 -0.15 0.01 -0.31 -0.02 0.10 -0.21 0.14 0.12 -0.40 20 1 0.13 -0.23 0.05 -0.05 0.01 -0.13 -0.05 -0.23 -0.01 21 1 -0.06 -0.06 0.00 -0.07 -0.23 -0.01 0.00 -0.13 0.04 22 1 0.02 -0.01 0.00 0.30 -0.02 0.06 0.35 0.09 0.06 23 1 0.06 0.06 0.00 -0.07 -0.23 0.01 0.00 0.13 0.04 24 1 -0.01 0.01 0.00 0.30 -0.02 -0.06 -0.34 -0.09 0.06 25 1 0.15 -0.01 -0.31 -0.02 0.10 0.21 -0.14 -0.12 -0.40 26 1 -0.13 0.23 0.05 -0.05 0.00 0.13 0.05 0.23 -0.01 27 1 0.00 0.00 -0.38 -0.07 -0.20 0.00 0.00 0.00 0.26 16 17 18 A A A Frequencies -- 655.4148 663.1450 682.7420 Red. masses -- 2.0087 3.8497 1.5610 Frc consts -- 0.5084 0.9975 0.4287 IR Inten -- 9.8470 2.4820 22.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.16 -0.06 -0.07 -0.01 0.06 0.00 2 6 -0.03 0.03 0.01 0.16 0.06 -0.07 -0.01 0.06 0.00 3 6 -0.07 0.01 0.12 0.12 0.08 -0.05 0.02 0.05 -0.07 4 6 -0.01 0.05 0.09 -0.02 0.10 0.07 0.00 -0.07 -0.06 5 6 -0.01 0.05 -0.09 0.02 -0.09 0.07 0.00 -0.07 0.06 6 6 -0.07 0.01 -0.12 -0.12 -0.08 -0.05 0.02 0.05 0.07 7 6 0.06 -0.04 0.09 -0.09 0.06 -0.05 -0.03 0.01 -0.06 8 6 0.03 0.00 0.02 -0.07 0.00 -0.01 0.00 0.01 -0.01 9 6 0.03 0.00 -0.02 0.07 0.00 -0.01 0.00 0.01 0.01 10 6 0.06 -0.04 -0.09 0.09 -0.06 -0.05 -0.03 0.01 0.05 11 6 0.03 0.00 0.00 0.00 0.00 0.27 -0.02 -0.04 0.00 12 17 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 1 0.14 -0.44 0.06 -0.27 -0.09 0.12 0.28 -0.53 -0.04 14 1 0.14 -0.44 -0.05 0.27 0.09 0.12 0.28 -0.52 0.04 15 1 -0.02 -0.15 0.32 0.03 0.02 -0.03 0.20 0.02 0.05 16 1 -0.05 -0.16 -0.11 0.10 0.06 -0.08 -0.03 -0.07 -0.20 17 1 -0.05 -0.16 0.11 -0.10 -0.06 -0.08 -0.03 -0.07 0.20 18 1 -0.02 -0.15 -0.32 -0.03 -0.02 -0.03 0.20 0.02 -0.06 19 1 0.03 -0.04 0.06 -0.17 0.06 -0.24 0.02 0.02 0.01 20 1 0.13 -0.05 0.10 0.00 -0.11 0.00 -0.09 0.06 -0.07 21 1 0.09 0.12 0.03 -0.17 -0.12 0.06 -0.04 -0.06 -0.01 22 1 -0.09 0.02 -0.04 0.04 -0.01 0.01 0.06 -0.01 0.02 23 1 0.09 0.12 -0.03 0.17 0.12 0.06 -0.04 -0.06 0.01 24 1 -0.09 0.02 0.04 -0.04 0.01 0.01 0.06 -0.01 -0.02 25 1 0.03 -0.04 -0.06 0.17 -0.06 -0.24 0.02 0.02 -0.01 26 1 0.13 -0.05 -0.10 0.00 0.11 0.00 -0.09 0.06 0.07 27 1 0.01 0.02 0.00 0.00 0.00 0.45 -0.01 -0.06 0.00 19 20 21 A A A Frequencies -- 762.9919 782.3131 843.0856 Red. masses -- 1.5112 3.3590 3.1897 Frc consts -- 0.5183 1.2112 1.3358 IR Inten -- 1.9264 22.3036 0.8049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.05 0.01 0.01 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.05 0.01 -0.01 3 6 0.01 0.01 -0.04 -0.03 -0.03 0.09 -0.02 0.00 -0.03 4 6 0.02 0.02 0.04 0.02 -0.07 -0.03 -0.06 -0.03 -0.06 5 6 0.02 0.02 -0.04 0.02 -0.07 0.03 -0.06 -0.03 0.06 6 6 0.01 0.01 0.04 -0.03 -0.03 -0.09 -0.02 0.00 0.03 7 6 -0.01 0.01 0.09 -0.03 0.00 -0.04 -0.12 -0.06 0.07 8 6 -0.03 0.05 0.05 -0.04 0.06 0.00 0.16 0.06 0.19 9 6 -0.03 0.05 -0.05 -0.04 0.06 0.00 0.16 0.05 -0.19 10 6 -0.01 0.01 -0.09 -0.03 0.00 0.04 -0.12 -0.06 -0.07 11 6 -0.05 -0.07 0.00 0.37 0.07 0.00 0.03 0.05 0.00 12 17 0.00 0.00 0.00 -0.08 0.03 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 -0.02 -0.06 0.00 0.05 0.01 0.08 0.04 14 1 0.03 -0.01 0.02 -0.06 0.00 -0.05 0.01 0.08 -0.04 15 1 0.00 0.01 -0.05 0.02 -0.02 0.10 0.00 -0.03 0.01 16 1 -0.02 0.01 -0.02 0.00 -0.05 0.06 0.02 -0.01 -0.06 17 1 -0.02 0.01 0.02 0.00 -0.05 -0.06 0.02 -0.01 0.06 18 1 0.00 0.01 0.05 0.02 -0.02 -0.10 0.00 -0.03 -0.01 19 1 0.04 0.02 -0.24 0.13 0.02 0.04 -0.11 -0.06 0.05 20 1 0.03 -0.31 0.18 -0.14 0.05 -0.06 -0.41 -0.12 0.08 21 1 -0.11 -0.28 -0.19 -0.14 -0.28 -0.20 0.17 0.16 0.31 22 1 0.33 -0.02 0.19 0.29 -0.03 0.20 -0.02 0.09 0.13 23 1 -0.11 -0.28 0.19 -0.14 -0.28 0.20 0.17 0.16 -0.31 24 1 0.33 -0.02 -0.19 0.29 -0.03 -0.20 -0.02 0.09 -0.13 25 1 0.04 0.02 0.24 0.13 0.02 -0.04 -0.11 -0.06 -0.05 26 1 0.03 -0.31 -0.18 -0.14 0.05 0.06 -0.41 -0.12 -0.08 27 1 -0.04 -0.09 0.00 0.34 0.11 0.00 0.07 0.00 0.00 22 23 24 A A A Frequencies -- 867.9666 912.8354 917.5538 Red. masses -- 3.3213 3.2101 2.0965 Frc consts -- 1.4742 1.5760 1.0399 IR Inten -- 0.1852 7.0888 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 -0.12 -0.14 -0.02 -0.05 -0.01 -0.02 0.05 2 6 0.09 0.08 -0.12 -0.14 -0.02 0.05 0.01 0.02 0.05 3 6 0.05 -0.08 0.19 0.10 -0.04 0.14 0.02 -0.05 -0.08 4 6 0.05 -0.10 0.03 0.06 -0.02 -0.08 0.00 -0.07 0.03 5 6 -0.05 0.10 0.03 0.06 -0.02 0.08 0.00 0.07 0.03 6 6 -0.05 0.08 0.19 0.10 -0.04 -0.14 -0.02 0.05 -0.08 7 6 -0.01 0.03 -0.09 0.00 -0.01 0.03 -0.04 0.00 0.12 8 6 -0.06 0.00 0.03 -0.02 0.00 0.05 -0.08 0.05 -0.06 9 6 0.06 0.00 0.03 -0.02 0.00 -0.05 0.08 -0.05 -0.06 10 6 0.01 -0.03 -0.09 0.00 -0.01 -0.03 0.04 0.00 0.12 11 6 0.00 0.00 -0.11 -0.14 0.19 0.00 0.00 0.00 -0.08 12 17 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 13 1 -0.05 -0.15 -0.13 -0.05 -0.23 -0.06 -0.03 -0.10 0.14 14 1 0.05 0.15 -0.13 -0.05 -0.23 0.06 0.03 0.10 0.14 15 1 -0.05 0.09 -0.04 0.29 0.23 -0.05 0.01 0.06 -0.21 16 1 -0.19 -0.03 0.38 0.06 0.10 0.34 -0.10 0.02 0.08 17 1 0.19 0.03 0.38 0.06 0.10 -0.34 0.10 -0.02 0.08 18 1 0.05 -0.09 -0.04 0.29 0.23 0.05 0.00 -0.06 -0.21 19 1 0.13 0.05 0.02 0.01 -0.01 -0.03 0.15 0.02 -0.19 20 1 -0.05 0.11 -0.11 -0.13 -0.07 0.04 0.04 -0.29 0.20 21 1 -0.18 -0.16 0.09 -0.01 -0.05 -0.03 -0.19 -0.20 -0.11 22 1 0.06 -0.02 0.08 0.04 -0.01 0.08 0.27 0.04 -0.08 23 1 0.18 0.16 0.09 -0.01 -0.05 0.03 0.19 0.20 -0.11 24 1 -0.06 0.02 0.08 0.04 -0.01 -0.08 -0.27 -0.04 -0.08 25 1 -0.13 -0.05 0.02 0.01 -0.01 0.03 -0.15 -0.02 -0.19 26 1 0.05 -0.11 -0.11 -0.13 -0.07 -0.04 -0.04 0.29 0.20 27 1 0.00 0.00 -0.29 -0.17 0.23 0.00 0.00 0.00 -0.08 25 26 27 A A A Frequencies -- 943.9118 959.6531 959.7298 Red. masses -- 2.4963 2.3729 1.9196 Frc consts -- 1.3104 1.2875 1.0417 IR Inten -- 9.1554 0.6865 4.6712 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.03 0.11 0.06 0.04 -0.03 -0.09 -0.02 2 6 0.08 0.04 -0.03 -0.10 -0.03 0.03 -0.05 -0.10 0.03 3 6 -0.08 -0.03 -0.04 0.02 -0.02 -0.07 0.04 0.14 0.02 4 6 -0.03 -0.02 -0.05 0.10 0.03 0.05 -0.01 0.00 0.00 5 6 -0.03 -0.02 0.05 -0.10 -0.03 0.04 -0.03 0.00 0.01 6 6 -0.08 -0.03 0.04 -0.02 -0.01 -0.06 0.03 0.14 -0.03 7 6 0.06 -0.10 0.02 0.06 0.06 -0.07 0.02 -0.06 -0.01 8 6 -0.01 0.05 -0.04 -0.11 -0.03 0.03 -0.01 0.03 0.00 9 6 -0.01 0.05 0.04 0.11 0.02 0.03 0.01 0.04 0.00 10 6 0.06 -0.10 -0.02 -0.06 -0.04 -0.07 0.01 -0.07 0.00 11 6 -0.12 0.20 0.00 0.01 0.01 0.12 -0.05 -0.07 0.01 12 17 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.04 0.02 0.12 0.19 -0.01 -0.04 -0.12 0.22 -0.11 14 1 0.04 0.02 -0.12 -0.15 -0.04 -0.06 -0.15 0.22 0.10 15 1 -0.16 -0.09 -0.03 0.05 0.06 -0.14 0.16 -0.06 0.29 16 1 -0.14 -0.07 -0.05 0.02 0.06 0.03 0.28 0.03 -0.26 17 1 -0.14 -0.07 0.05 -0.08 -0.06 -0.03 0.28 0.02 0.26 18 1 -0.16 -0.09 0.03 -0.08 -0.04 -0.07 0.14 -0.07 -0.31 19 1 0.13 -0.09 0.27 0.10 0.06 -0.02 0.03 -0.06 0.18 20 1 0.02 0.17 -0.05 0.16 0.12 -0.08 -0.02 0.14 -0.06 21 1 0.02 -0.12 -0.33 -0.25 -0.18 0.16 -0.01 -0.08 -0.13 22 1 0.14 -0.05 0.22 -0.02 -0.06 0.12 0.06 -0.03 0.17 23 1 0.02 -0.12 0.33 0.24 0.20 0.13 0.04 -0.04 0.16 24 1 0.14 -0.05 -0.22 0.01 0.07 0.15 0.06 -0.02 -0.15 25 1 0.13 -0.09 -0.27 -0.10 -0.05 0.03 0.01 -0.07 -0.18 26 1 0.02 0.17 0.05 -0.15 -0.15 -0.09 -0.05 0.11 0.05 27 1 -0.13 0.21 0.00 0.01 0.01 -0.59 -0.05 -0.07 -0.06 28 29 30 A A A Frequencies -- 976.8752 1008.4300 1012.7039 Red. masses -- 1.5281 1.5006 1.7687 Frc consts -- 0.8592 0.8991 1.0688 IR Inten -- 0.2991 3.0291 4.3491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.11 0.03 0.09 -0.04 -0.04 2 6 0.02 -0.01 -0.02 -0.02 0.11 0.03 -0.09 0.04 -0.04 3 6 -0.04 0.11 0.03 -0.02 -0.05 -0.05 0.08 -0.02 0.05 4 6 0.02 -0.06 -0.02 -0.02 0.01 0.03 0.03 0.04 -0.03 5 6 -0.02 0.06 -0.02 0.02 -0.01 0.03 -0.03 -0.04 -0.03 6 6 0.04 -0.11 0.03 0.02 0.05 -0.05 -0.08 0.02 0.05 7 6 0.00 -0.02 0.01 0.03 0.02 -0.04 -0.05 0.00 0.06 8 6 -0.04 0.04 -0.01 0.00 -0.02 0.02 0.03 0.00 -0.03 9 6 0.04 -0.04 -0.01 0.00 0.02 0.02 -0.03 0.00 -0.03 10 6 0.00 0.02 0.01 -0.03 -0.02 -0.04 0.05 0.00 0.06 11 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.06 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 0.38 -0.04 -0.33 0.50 0.15 0.03 0.38 -0.24 14 1 0.17 -0.38 -0.04 0.33 -0.50 0.15 -0.03 -0.38 -0.24 15 1 0.08 -0.09 0.31 -0.09 0.01 -0.13 0.20 0.16 -0.08 16 1 0.03 -0.10 -0.26 -0.16 -0.02 0.06 0.11 0.10 0.18 17 1 -0.03 0.10 -0.26 0.16 0.02 0.06 -0.11 -0.10 0.18 18 1 -0.08 0.09 0.31 0.09 -0.01 -0.13 -0.20 -0.16 -0.08 19 1 0.19 0.00 0.02 -0.01 0.01 0.02 -0.16 -0.01 -0.10 20 1 -0.06 -0.02 0.01 0.11 0.08 -0.05 -0.14 -0.15 0.09 21 1 -0.12 -0.13 -0.04 0.01 0.02 0.07 0.08 0.06 -0.09 22 1 0.16 0.03 0.00 -0.08 -0.03 0.05 0.01 0.03 -0.09 23 1 0.12 0.13 -0.04 -0.01 -0.02 0.07 -0.08 -0.06 -0.09 24 1 -0.16 -0.03 0.00 0.08 0.03 0.05 -0.01 -0.03 -0.09 25 1 -0.19 0.00 0.02 0.01 -0.01 0.02 0.16 0.01 -0.10 26 1 0.06 0.02 0.01 -0.11 -0.08 -0.05 0.14 0.15 0.09 27 1 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 -0.22 31 32 33 A A A Frequencies -- 1031.0887 1035.4372 1098.8944 Red. masses -- 2.0098 1.5584 2.6137 Frc consts -- 1.2589 0.9844 1.8596 IR Inten -- 0.9385 0.0221 0.7325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.04 -0.02 0.03 -0.01 0.01 -0.01 2 6 -0.04 0.04 0.00 0.04 0.02 0.03 -0.01 0.01 0.01 3 6 0.06 -0.06 -0.01 -0.05 -0.03 -0.03 0.05 -0.01 -0.01 4 6 0.00 0.10 0.08 0.01 0.00 0.02 -0.12 -0.02 -0.02 5 6 0.00 0.10 -0.08 -0.01 0.00 0.02 -0.12 -0.02 0.02 6 6 0.06 -0.06 0.01 0.05 0.03 -0.03 0.05 -0.01 0.01 7 6 -0.04 -0.08 -0.05 -0.07 -0.02 -0.03 -0.06 -0.03 0.10 8 6 0.03 0.05 0.00 0.07 0.03 0.00 0.07 0.03 -0.18 9 6 0.03 0.05 0.00 -0.07 -0.03 0.00 0.07 0.03 0.18 10 6 -0.04 -0.08 0.05 0.07 0.02 -0.03 -0.06 -0.03 -0.10 11 6 0.02 -0.10 0.00 0.00 0.00 0.10 0.05 0.02 0.00 12 17 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.09 -0.14 -0.08 -0.10 -0.08 0.17 0.03 -0.03 -0.05 14 1 0.08 -0.14 0.08 0.10 0.08 0.17 0.03 -0.03 0.05 15 1 -0.07 0.05 -0.20 -0.15 -0.06 -0.04 0.13 0.09 -0.08 16 1 0.01 0.09 0.21 -0.13 -0.05 -0.01 0.16 0.10 0.06 17 1 0.00 0.09 -0.21 0.13 0.05 -0.01 0.16 0.10 -0.06 18 1 -0.08 0.05 0.20 0.14 0.06 -0.04 0.13 0.09 0.08 19 1 -0.25 -0.11 0.26 -0.10 -0.02 0.03 -0.11 -0.03 -0.09 20 1 0.02 0.23 -0.12 -0.24 0.02 -0.04 0.03 -0.16 0.13 21 1 0.04 -0.03 -0.12 0.10 0.05 -0.06 0.20 0.16 -0.33 22 1 -0.02 -0.05 0.31 0.04 0.05 -0.06 0.11 0.06 -0.27 23 1 0.04 -0.03 0.12 -0.10 -0.05 -0.06 0.20 0.16 0.33 24 1 -0.02 -0.05 -0.31 -0.04 -0.05 -0.06 0.11 0.06 0.27 25 1 -0.25 -0.11 -0.26 0.09 0.02 0.03 -0.11 -0.03 0.09 26 1 0.02 0.23 0.12 0.25 -0.01 -0.04 0.03 -0.16 -0.13 27 1 0.02 -0.11 0.00 0.00 0.00 -0.76 0.17 -0.12 0.00 34 35 36 A A A Frequencies -- 1122.2151 1149.1347 1178.7762 Red. masses -- 2.1684 2.3720 3.2010 Frc consts -- 1.6089 1.8455 2.6206 IR Inten -- 0.4647 0.7714 2.1357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.02 -0.03 0.01 0.04 0.07 0.00 2 6 0.04 -0.01 0.00 0.02 -0.03 -0.01 -0.04 -0.07 0.00 3 6 -0.04 0.01 0.02 -0.06 0.02 0.03 0.05 0.06 -0.07 4 6 0.00 -0.07 -0.07 0.18 0.00 0.00 0.05 -0.12 0.19 5 6 0.00 0.07 -0.07 0.18 0.00 0.00 -0.05 0.12 0.19 6 6 0.04 -0.01 0.02 -0.06 0.02 -0.03 -0.05 -0.06 -0.07 7 6 0.03 0.13 0.06 -0.10 0.00 -0.01 -0.10 0.04 -0.07 8 6 0.00 -0.13 -0.01 0.05 0.03 -0.09 0.08 -0.03 0.00 9 6 0.00 0.13 -0.01 0.05 0.03 0.09 -0.08 0.03 0.00 10 6 -0.03 -0.13 0.06 -0.10 0.00 0.01 0.10 -0.04 -0.07 11 6 0.00 0.00 0.04 -0.03 -0.03 0.00 0.00 0.00 -0.11 12 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.03 0.04 -0.10 0.04 0.15 0.06 0.04 -0.01 14 1 0.04 0.03 0.04 -0.10 0.04 -0.15 -0.06 -0.04 -0.01 15 1 0.04 0.00 0.08 0.04 -0.02 0.12 0.43 0.15 0.05 16 1 -0.12 -0.09 -0.06 -0.27 -0.16 -0.07 -0.22 -0.10 -0.12 17 1 0.13 0.09 -0.06 -0.27 -0.16 0.07 0.22 0.10 -0.12 18 1 -0.04 0.00 0.08 0.04 -0.02 -0.12 -0.43 -0.15 0.05 19 1 -0.10 0.12 -0.31 -0.36 -0.03 -0.06 -0.15 0.03 -0.03 20 1 0.19 -0.22 0.15 -0.23 -0.06 0.00 -0.10 -0.01 -0.05 21 1 0.09 0.14 0.12 0.10 0.06 -0.18 0.09 0.10 0.14 22 1 -0.28 -0.09 -0.08 -0.01 0.01 -0.03 -0.09 0.02 -0.10 23 1 -0.09 -0.14 0.12 0.10 0.06 0.18 -0.09 -0.10 0.14 24 1 0.28 0.09 -0.08 -0.01 0.01 0.03 0.09 -0.02 -0.10 25 1 0.10 -0.12 -0.31 -0.36 -0.03 0.06 0.14 -0.03 -0.03 26 1 -0.19 0.22 0.15 -0.23 -0.06 0.00 0.10 0.01 -0.05 27 1 0.00 0.00 -0.30 -0.22 0.19 0.00 0.00 0.00 0.20 37 38 39 A A A Frequencies -- 1207.1053 1216.5994 1221.5633 Red. masses -- 1.1591 1.8726 1.1836 Frc consts -- 0.9951 1.6330 1.0406 IR Inten -- 0.9645 3.9908 1.1473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.01 0.02 0.01 -0.02 -0.01 2 6 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.02 0.01 3 6 -0.02 -0.01 -0.01 -0.02 0.00 0.02 0.00 0.01 0.00 4 6 -0.02 0.01 -0.05 0.18 0.05 -0.02 -0.02 -0.04 0.02 5 6 -0.02 0.01 0.05 -0.18 -0.05 -0.02 -0.02 -0.04 -0.03 6 6 -0.02 -0.01 0.01 0.02 0.00 0.02 0.00 0.01 0.00 7 6 0.03 0.03 0.00 0.01 0.02 0.01 -0.03 0.00 0.01 8 6 -0.01 -0.01 0.03 -0.04 -0.02 -0.02 0.02 0.02 -0.01 9 6 -0.01 -0.01 -0.03 0.04 0.02 -0.02 0.02 0.02 0.01 10 6 0.03 0.03 0.00 0.00 -0.02 0.01 -0.03 0.00 -0.01 11 6 0.01 -0.02 0.00 0.00 0.00 -0.02 0.01 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 -0.20 -0.08 0.42 0.01 0.01 0.03 0.07 0.10 -0.20 14 1 -0.20 -0.08 -0.42 -0.01 -0.01 0.03 0.07 0.10 0.20 15 1 0.20 0.10 -0.01 -0.24 -0.12 0.03 0.22 0.08 0.03 16 1 0.09 0.04 -0.02 -0.29 -0.14 -0.01 -0.23 -0.11 -0.02 17 1 0.09 0.04 0.02 0.29 0.14 -0.01 -0.23 -0.11 0.02 18 1 0.20 0.10 0.01 0.23 0.12 0.03 0.22 0.08 -0.03 19 1 -0.22 0.00 -0.05 -0.06 0.01 -0.07 -0.18 -0.02 0.00 20 1 0.17 0.00 0.02 -0.42 -0.08 0.02 0.44 0.02 0.03 21 1 0.09 0.04 -0.13 -0.01 0.01 -0.05 -0.11 -0.06 0.20 22 1 -0.13 -0.07 0.23 0.00 -0.01 -0.04 -0.06 -0.03 0.16 23 1 0.09 0.04 0.13 0.01 -0.01 -0.05 -0.11 -0.07 -0.20 24 1 -0.13 -0.08 -0.23 0.00 0.01 -0.03 -0.06 -0.03 -0.16 25 1 -0.22 0.00 0.05 0.06 -0.01 -0.07 -0.18 -0.02 0.00 26 1 0.17 0.00 -0.02 0.41 0.08 0.02 0.44 0.02 -0.03 27 1 0.12 -0.16 0.00 0.00 0.00 0.43 0.03 0.04 0.00 40 41 42 A A A Frequencies -- 1229.8250 1258.2259 1283.8871 Red. masses -- 1.2126 1.2152 1.1949 Frc consts -- 1.0806 1.1335 1.1605 IR Inten -- 0.1900 2.6604 3.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.03 0.03 0.00 -0.01 0.03 0.00 2 6 0.00 0.00 -0.02 0.03 -0.03 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.00 0.01 0.01 4 6 0.01 0.02 0.03 0.00 0.04 -0.04 0.03 -0.06 -0.03 5 6 0.01 0.02 -0.03 0.00 -0.04 -0.04 0.03 -0.06 0.03 6 6 0.00 0.00 0.02 0.02 0.01 0.01 0.00 0.01 -0.01 7 6 -0.04 -0.05 0.01 0.02 -0.01 0.01 -0.02 0.02 0.02 8 6 0.01 0.04 -0.03 -0.02 0.06 0.00 0.02 0.01 -0.02 9 6 0.01 0.04 0.03 0.02 -0.06 0.00 0.02 0.01 0.02 10 6 -0.04 -0.05 -0.01 -0.02 0.01 0.01 -0.02 0.02 -0.02 11 6 -0.01 0.00 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 -0.18 -0.09 0.37 -0.02 -0.01 0.02 0.04 -0.06 -0.02 14 1 -0.18 -0.09 -0.37 0.02 0.01 0.02 0.04 -0.06 0.02 15 1 0.11 0.05 -0.02 0.34 0.16 0.01 -0.39 -0.18 0.01 16 1 0.12 0.07 0.00 -0.38 -0.17 0.00 0.37 0.16 -0.01 17 1 0.12 0.07 0.00 0.38 0.17 0.00 0.37 0.16 0.01 18 1 0.11 0.05 0.02 -0.34 -0.16 0.01 -0.39 -0.18 -0.01 19 1 0.18 -0.03 0.08 -0.28 -0.05 0.03 -0.16 0.00 -0.05 20 1 0.11 0.04 -0.01 0.19 0.04 0.00 0.20 -0.02 0.03 21 1 -0.21 -0.11 0.32 -0.01 -0.04 -0.15 -0.06 -0.04 0.09 22 1 0.15 0.08 -0.18 0.03 -0.01 0.19 -0.08 -0.04 0.14 23 1 -0.21 -0.11 -0.32 0.01 0.04 -0.15 -0.06 -0.04 -0.09 24 1 0.15 0.08 0.18 -0.03 0.01 0.19 -0.08 -0.04 -0.14 25 1 0.18 -0.03 -0.08 0.28 0.05 0.03 -0.16 0.00 0.05 26 1 0.11 0.04 0.01 -0.19 -0.04 0.00 0.20 -0.02 -0.03 27 1 -0.09 0.09 0.00 0.00 0.00 -0.02 -0.14 0.17 0.00 43 44 45 A A A Frequencies -- 1300.7862 1308.4592 1328.5387 Red. masses -- 1.2934 1.1933 1.2118 Frc consts -- 1.2895 1.2037 1.2602 IR Inten -- 0.4038 1.7510 7.9853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 4 6 -0.04 0.08 -0.01 0.05 0.00 -0.03 -0.05 -0.02 0.05 5 6 0.04 -0.08 -0.01 -0.05 0.00 -0.03 -0.05 -0.02 -0.05 6 6 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 7 6 0.02 -0.03 0.00 -0.03 -0.03 0.01 0.00 0.02 -0.01 8 6 0.00 -0.06 0.00 0.05 0.01 -0.01 0.01 -0.02 0.02 9 6 0.00 0.06 0.00 -0.05 -0.01 -0.01 0.01 -0.02 -0.02 10 6 -0.02 0.03 0.00 0.03 0.03 0.01 0.00 0.02 0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.04 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.02 -0.01 0.02 0.02 0.01 -0.03 0.00 0.01 0.01 14 1 0.02 0.01 0.02 -0.02 -0.01 -0.03 0.00 0.01 -0.01 15 1 0.28 0.15 -0.02 -0.13 -0.07 0.01 0.16 0.08 -0.03 16 1 -0.18 -0.08 0.01 -0.03 -0.02 0.01 0.05 0.03 -0.01 17 1 0.18 0.08 0.01 0.03 0.02 0.01 0.06 0.03 0.01 18 1 -0.28 -0.15 -0.02 0.13 0.07 0.01 0.16 0.08 0.03 19 1 0.36 0.02 0.04 -0.22 -0.06 0.05 0.07 0.03 -0.02 20 1 -0.18 0.00 -0.01 0.33 0.02 0.01 -0.02 -0.02 0.00 21 1 -0.07 0.00 0.24 -0.18 -0.08 0.41 0.08 0.02 -0.12 22 1 0.08 0.05 -0.33 0.15 0.09 -0.25 -0.07 -0.03 0.05 23 1 0.07 0.01 0.24 0.18 0.09 0.41 0.08 0.02 0.12 24 1 -0.08 -0.05 -0.33 -0.15 -0.09 -0.25 -0.07 -0.03 -0.05 25 1 -0.36 -0.02 0.04 0.22 0.06 0.05 0.07 0.03 0.02 26 1 0.18 0.00 -0.01 -0.33 -0.02 0.01 -0.02 -0.02 0.00 27 1 0.00 0.00 -0.03 0.00 0.00 0.05 -0.57 0.71 0.00 46 47 48 A A A Frequencies -- 1371.1354 1378.2568 1386.9635 Red. masses -- 1.7668 1.3797 1.4705 Frc consts -- 1.9570 1.5442 1.6667 IR Inten -- 5.7039 0.5366 2.9573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.01 0.01 0.01 0.02 0.01 -0.02 2 6 -0.03 -0.01 -0.03 -0.01 -0.01 0.01 0.02 0.01 0.02 3 6 0.10 0.05 -0.01 0.05 0.02 0.00 -0.09 -0.04 0.00 4 6 -0.01 -0.05 0.09 0.02 0.01 -0.02 0.04 0.04 -0.02 5 6 -0.01 -0.05 -0.09 -0.02 -0.01 -0.02 0.04 0.04 0.02 6 6 0.10 0.05 0.01 -0.05 -0.02 0.00 -0.09 -0.04 0.00 7 6 -0.06 0.03 0.00 -0.08 -0.01 -0.02 -0.05 0.01 0.02 8 6 0.03 -0.03 -0.03 -0.03 -0.03 0.07 0.03 -0.02 -0.05 9 6 0.03 -0.03 0.03 0.03 0.03 0.07 0.03 -0.02 0.05 10 6 -0.06 0.03 0.00 0.08 0.01 -0.02 -0.05 0.01 -0.02 11 6 -0.02 0.07 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.05 0.22 0.05 0.02 -0.05 0.09 0.04 -0.16 14 1 -0.12 -0.05 -0.22 -0.05 -0.02 -0.05 0.09 0.04 0.16 15 1 -0.22 -0.10 -0.02 -0.14 -0.06 -0.02 0.23 0.09 0.03 16 1 -0.19 -0.09 -0.03 -0.20 -0.09 -0.01 0.21 0.11 0.03 17 1 -0.19 -0.09 0.03 0.20 0.09 -0.01 0.21 0.11 -0.03 18 1 -0.22 -0.10 0.02 0.14 0.06 -0.02 0.23 0.09 -0.03 19 1 0.35 0.08 -0.03 0.25 0.04 0.00 0.40 0.06 -0.04 20 1 -0.03 -0.05 0.02 0.35 0.07 -0.02 -0.06 0.00 0.02 21 1 0.09 0.04 -0.08 0.21 0.12 -0.32 -0.01 -0.02 0.05 22 1 -0.23 -0.11 0.27 0.10 0.06 -0.21 -0.22 -0.12 0.28 23 1 0.09 0.04 0.08 -0.21 -0.12 -0.32 -0.01 -0.02 -0.05 24 1 -0.23 -0.11 -0.26 -0.10 -0.06 -0.21 -0.22 -0.12 -0.28 25 1 0.35 0.08 0.03 -0.25 -0.04 0.00 0.40 0.06 0.04 26 1 -0.03 -0.05 -0.02 -0.35 -0.07 -0.02 -0.06 0.00 -0.02 27 1 0.13 -0.10 0.00 0.00 0.00 0.00 0.08 -0.14 0.00 49 50 51 A A A Frequencies -- 1398.5009 1404.0501 1411.6714 Red. masses -- 1.3882 1.5426 2.0329 Frc consts -- 1.5996 1.7917 2.3869 IR Inten -- 0.3393 5.7788 0.5968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 0.02 0.02 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.02 0.02 3 6 -0.05 -0.02 0.00 0.03 0.01 0.00 0.13 0.06 0.00 4 6 0.01 -0.03 0.02 -0.05 0.02 -0.03 -0.12 -0.03 0.01 5 6 -0.01 0.03 0.02 -0.05 0.02 0.03 0.12 0.03 0.01 6 6 0.05 0.02 0.00 0.03 0.01 0.00 -0.13 -0.06 0.00 7 6 0.06 0.00 -0.02 0.10 0.01 0.04 0.10 0.00 0.00 8 6 -0.07 -0.03 0.06 0.01 0.02 -0.09 -0.03 -0.01 0.01 9 6 0.07 0.03 0.06 0.01 0.02 0.09 0.03 0.01 0.01 10 6 -0.06 0.00 -0.02 0.10 0.01 -0.04 -0.10 0.00 0.00 11 6 0.00 0.00 -0.01 0.02 -0.03 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 -0.08 -0.03 0.13 -0.02 0.00 0.03 0.09 0.04 -0.11 14 1 0.08 0.03 0.13 -0.02 0.00 -0.03 -0.09 -0.04 -0.11 15 1 0.12 0.04 0.04 -0.03 0.01 -0.04 -0.30 -0.11 -0.06 16 1 0.21 0.11 0.02 -0.13 -0.07 -0.01 -0.35 -0.18 -0.05 17 1 -0.21 -0.11 0.02 -0.13 -0.07 0.01 0.35 0.19 -0.05 18 1 -0.12 -0.04 0.04 -0.03 0.01 0.04 0.30 0.11 -0.06 19 1 -0.34 -0.05 0.01 -0.16 -0.02 -0.05 -0.25 -0.05 0.03 20 1 -0.07 0.01 -0.03 -0.38 -0.06 0.04 -0.24 -0.03 -0.01 21 1 0.08 0.08 -0.17 -0.24 -0.14 0.31 -0.05 -0.01 0.05 22 1 0.26 0.11 -0.38 -0.15 -0.09 0.23 0.09 0.03 -0.12 23 1 -0.08 -0.08 -0.17 -0.24 -0.14 -0.31 0.05 0.01 0.05 24 1 -0.26 -0.11 -0.38 -0.15 -0.09 -0.23 -0.09 -0.03 -0.12 25 1 0.34 0.05 0.01 -0.16 -0.02 0.05 0.25 0.04 0.03 26 1 0.06 -0.01 -0.03 -0.38 -0.06 -0.04 0.24 0.03 -0.01 27 1 0.00 0.00 0.02 -0.08 0.09 0.00 0.00 0.00 -0.18 52 53 54 A A A Frequencies -- 1433.3233 1449.6681 1501.4429 Red. masses -- 1.6037 2.2097 1.0785 Frc consts -- 1.9412 2.7360 1.4325 IR Inten -- 0.1224 0.1728 3.8969 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.09 -0.01 -0.01 0.01 0.00 0.00 0.01 2 6 -0.11 -0.05 -0.09 -0.01 -0.01 -0.01 0.00 0.00 0.01 3 6 0.04 0.02 0.04 0.05 0.01 0.06 -0.01 -0.01 0.05 4 6 -0.01 0.00 -0.02 -0.01 0.09 -0.17 0.01 0.00 0.01 5 6 0.01 0.00 -0.02 -0.01 0.09 0.17 -0.01 0.00 0.01 6 6 -0.04 -0.02 0.04 0.05 0.01 -0.06 0.01 0.01 0.05 7 6 -0.01 0.00 0.01 -0.05 -0.03 0.04 0.00 0.00 -0.01 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 -0.05 -0.03 -0.04 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.03 -0.12 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 -0.25 -0.12 0.62 -0.02 0.00 0.01 0.00 0.00 0.00 14 1 0.25 0.12 0.62 -0.02 0.00 -0.01 0.00 0.00 0.00 15 1 -0.04 0.00 0.02 -0.22 0.06 -0.16 -0.11 0.31 -0.37 16 1 -0.03 -0.03 0.02 -0.25 -0.25 -0.13 0.16 -0.26 -0.40 17 1 0.03 0.03 0.02 -0.25 -0.25 0.13 -0.16 0.25 -0.39 18 1 0.04 0.00 0.02 -0.22 0.06 0.16 0.11 -0.31 -0.37 19 1 0.05 0.00 0.01 0.28 0.02 -0.09 -0.01 0.00 0.06 20 1 0.04 -0.01 0.01 0.30 0.12 0.00 0.01 -0.05 0.01 21 1 -0.02 -0.02 0.04 0.03 0.03 -0.02 0.00 0.00 -0.01 22 1 -0.03 -0.01 0.05 0.01 -0.01 0.03 0.00 0.00 -0.01 23 1 0.02 0.02 0.04 0.03 0.03 0.02 0.00 0.00 -0.01 24 1 0.03 0.01 0.05 0.01 -0.01 -0.03 0.00 0.00 -0.01 25 1 -0.05 0.00 0.01 0.28 0.02 0.09 0.01 0.00 0.06 26 1 -0.04 0.01 0.01 0.30 0.12 0.00 -0.01 0.05 0.01 27 1 0.00 0.00 0.00 -0.21 0.15 0.00 0.00 0.00 0.02 55 56 57 A A A Frequencies -- 1504.2595 1515.1304 1526.4512 Red. masses -- 1.1188 1.0800 1.0775 Frc consts -- 1.4916 1.4608 1.4793 IR Inten -- 0.6629 0.1010 0.4253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 0.02 0.00 0.03 -0.04 -0.01 0.01 -0.02 8 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.03 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.03 10 6 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.01 -0.01 -0.02 11 6 0.01 -0.02 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 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.31 0.34 0.02 -0.03 0.04 0.00 -0.01 0.01 16 1 -0.20 0.22 0.37 -0.02 0.03 0.05 -0.01 0.01 0.02 17 1 -0.20 0.22 -0.38 0.02 -0.03 0.05 0.01 -0.01 0.02 18 1 0.07 -0.31 -0.35 -0.02 0.03 0.04 0.00 0.01 0.01 19 1 0.04 0.01 -0.14 0.00 0.01 0.45 0.02 0.00 0.20 20 1 0.03 0.13 -0.02 0.04 -0.44 0.10 0.03 -0.19 0.04 21 1 0.01 0.02 0.00 -0.05 -0.17 -0.10 0.12 0.40 0.18 22 1 0.01 -0.01 0.02 -0.17 0.05 -0.09 0.38 -0.11 0.23 23 1 0.01 0.02 0.00 0.05 0.17 -0.10 -0.12 -0.40 0.19 24 1 0.01 -0.01 -0.02 0.17 -0.05 -0.09 -0.38 0.11 0.23 25 1 0.04 0.01 0.14 0.00 -0.01 0.45 -0.02 0.00 0.20 26 1 0.03 0.13 0.02 -0.04 0.44 0.10 -0.03 0.19 0.04 27 1 -0.05 0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 58 59 60 A A A Frequencies -- 1527.9561 1549.5947 1757.3420 Red. masses -- 1.1082 1.0906 6.3447 Frc consts -- 1.5244 1.5430 11.5446 IR Inten -- 3.5380 3.4491 5.0163 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 -0.06 -0.03 0.49 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.49 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.06 4 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.06 7 6 0.00 0.03 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 8 6 0.01 0.01 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 9 6 0.01 0.01 0.00 -0.04 -0.03 0.03 0.00 0.00 0.00 10 6 0.00 0.03 0.04 0.00 0.01 0.02 0.00 0.00 0.00 11 6 0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.33 0.15 -0.16 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.33 0.15 0.16 15 1 0.00 -0.08 0.08 0.00 -0.02 0.02 0.18 0.00 0.13 16 1 -0.07 0.04 0.10 -0.01 0.01 0.02 0.12 0.12 0.13 17 1 -0.07 0.04 -0.10 -0.01 0.01 -0.02 0.12 0.12 -0.13 18 1 0.00 -0.08 -0.08 0.00 -0.02 -0.02 0.18 0.00 -0.13 19 1 0.03 0.01 0.45 0.01 0.01 0.15 0.01 0.00 0.00 20 1 0.07 -0.44 0.11 0.00 -0.15 0.03 0.01 0.00 0.01 21 1 -0.05 -0.13 -0.06 0.11 0.41 0.20 -0.01 -0.01 0.00 22 1 -0.14 0.03 -0.06 0.40 -0.12 0.24 0.00 0.00 0.00 23 1 -0.05 -0.13 0.06 0.11 0.41 -0.20 -0.01 -0.01 0.00 24 1 -0.14 0.03 0.06 0.40 -0.12 -0.24 0.00 0.00 0.00 25 1 0.03 0.01 -0.46 0.01 0.00 -0.15 0.01 0.00 0.00 26 1 0.07 -0.44 -0.10 0.00 -0.15 -0.03 0.01 0.00 -0.01 27 1 -0.02 0.01 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 61 62 63 A A A Frequencies -- 3009.1293 3009.2457 3015.3944 Red. masses -- 1.0600 1.0594 1.0642 Frc consts -- 5.6551 5.6524 5.7012 IR Inten -- 25.4495 1.2712 68.3705 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 0.05 0.00 0.00 0.04 0.00 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.02 7 6 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.04 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.04 0.02 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 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.01 14 1 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 15 1 0.19 -0.38 -0.32 0.13 -0.27 -0.23 0.09 -0.18 -0.15 16 1 -0.19 0.43 -0.31 -0.12 0.28 -0.20 -0.05 0.13 -0.09 17 1 0.12 -0.27 -0.19 -0.19 0.44 0.31 0.05 -0.13 -0.09 18 1 -0.11 0.23 -0.19 0.20 -0.40 0.34 -0.09 0.18 -0.16 19 1 0.03 -0.28 -0.01 0.01 -0.09 0.00 -0.07 0.56 0.03 20 1 -0.01 0.05 0.16 0.00 0.02 0.07 0.01 -0.08 -0.26 21 1 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.05 -0.03 0.02 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 23 1 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.05 0.03 0.02 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 25 1 -0.03 0.21 -0.01 0.02 -0.20 0.01 0.07 -0.57 0.03 26 1 0.01 -0.04 0.12 -0.01 0.04 -0.13 -0.01 0.08 -0.26 27 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 -- 3020.6603 3031.8059 3031.9267 Red. masses -- 1.0642 1.0996 1.1007 Frc consts -- 5.7211 5.9550 5.9616 IR Inten -- 26.7235 45.6566 5.8967 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 -0.01 0.01 0.01 0.03 -0.07 0.00 -0.02 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.02 -0.03 0.00 0.03 -0.08 0.00 7 6 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 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 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 -0.16 -0.14 -0.20 0.41 0.39 0.10 -0.21 -0.20 16 1 -0.01 0.02 -0.01 -0.21 0.48 -0.38 0.10 -0.22 0.17 17 1 -0.01 0.03 0.01 -0.10 0.23 0.18 -0.21 0.48 0.38 18 1 0.08 -0.16 0.14 -0.09 0.18 -0.17 -0.21 0.42 -0.40 19 1 -0.07 0.57 0.03 -0.02 0.14 0.01 0.00 -0.02 0.00 20 1 0.01 -0.10 -0.31 0.00 -0.02 -0.06 0.00 0.00 -0.01 21 1 0.06 -0.03 0.03 0.01 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 23 1 0.06 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 24 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 25 1 -0.07 0.57 -0.03 -0.01 0.09 0.00 -0.02 0.10 0.00 26 1 0.01 -0.10 0.31 0.00 -0.02 0.05 0.00 -0.01 0.03 27 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 -- 3041.4052 3049.4916 3056.5561 Red. masses -- 1.0744 1.0896 1.0859 Frc consts -- 5.8556 5.9700 5.9774 IR Inten -- 0.0719 6.4883 80.6481 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 0.00 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 0.02 0.03 0.00 -0.03 -0.04 0.00 0.03 0.04 8 6 -0.02 -0.03 -0.02 0.01 0.02 0.01 0.02 0.01 0.02 9 6 0.02 0.03 -0.02 0.01 0.02 -0.01 -0.02 -0.01 0.02 10 6 0.00 -0.02 0.03 0.00 -0.03 0.04 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 17 1 0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.02 -0.14 0.00 -0.04 0.29 0.00 0.03 -0.23 0.00 20 1 0.01 -0.09 -0.33 -0.02 0.13 0.48 0.02 -0.13 -0.50 21 1 0.21 -0.13 0.08 -0.13 0.08 -0.05 -0.28 0.16 -0.11 22 1 0.01 0.51 0.17 -0.01 -0.35 -0.11 0.00 -0.23 -0.07 23 1 -0.21 0.13 0.08 -0.13 0.08 0.05 0.28 -0.16 -0.11 24 1 -0.01 -0.51 0.17 -0.01 -0.35 0.11 0.00 0.23 -0.07 25 1 -0.02 0.14 0.00 -0.04 0.29 0.00 -0.03 0.23 0.00 26 1 -0.01 0.09 -0.33 -0.02 0.13 -0.48 -0.02 0.13 -0.50 27 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3065.4625 3075.3360 3098.4234 Red. masses -- 1.0733 1.1044 1.1035 Frc consts -- 5.9426 6.1543 6.2419 IR Inten -- 55.4000 0.0686 73.0591 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 0.00 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 -0.02 -0.03 0.00 0.02 0.01 0.00 -0.01 0.00 8 6 -0.03 -0.02 -0.02 -0.04 0.05 -0.01 0.04 -0.05 0.00 9 6 -0.03 -0.02 0.02 0.04 -0.05 -0.01 0.04 -0.05 0.00 10 6 0.00 -0.02 0.03 0.00 -0.02 0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.15 0.00 0.02 -0.15 0.00 -0.01 0.11 0.00 20 1 -0.02 0.09 0.34 0.00 -0.03 -0.12 0.00 0.01 0.05 21 1 0.33 -0.19 0.13 0.46 -0.25 0.19 -0.46 0.25 -0.19 22 1 0.01 0.42 0.14 -0.02 -0.36 -0.12 0.02 0.39 0.14 23 1 0.33 -0.19 -0.13 -0.46 0.25 0.19 -0.46 0.25 0.19 24 1 0.01 0.42 -0.14 0.02 0.36 -0.12 0.02 0.39 -0.14 25 1 -0.02 0.15 0.00 -0.02 0.15 0.00 -0.01 0.11 0.00 26 1 -0.02 0.09 -0.33 0.00 0.03 -0.12 0.00 0.01 -0.05 27 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 73 74 75 A A A Frequencies -- 3154.1492 3176.6672 3219.4158 Red. masses -- 1.0840 1.0966 1.0882 Frc consts -- 6.3539 6.5202 6.6452 IR Inten -- 9.4007 50.6041 6.7025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 -0.05 -0.02 -0.04 0.00 0.00 0.00 2 6 0.05 0.02 -0.03 -0.05 -0.02 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 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 0.00 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 0.00 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 0.56 0.25 0.34 0.56 0.25 0.35 0.00 0.00 0.00 14 1 -0.56 -0.25 0.35 0.56 0.25 -0.35 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.77 -0.63 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 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 182.08623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1534.301972543.737002738.17177 X 0.99874 0.05014 -0.00002 Y -0.05014 0.99874 0.00033 Z 0.00003 -0.00033 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) 0.05645 0.03405 0.03163 Rotational constants (GHZ): 1.17626 0.70948 0.65910 Zero-point vibrational energy 621602.3 (Joules/Mol) 148.56653 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.22 175.47 224.25 232.38 281.94 (Kelvin) 295.10 372.94 434.66 543.13 588.43 614.16 633.89 758.49 761.54 900.13 942.99 954.12 982.31 1097.77 1125.57 1213.01 1248.81 1313.36 1320.15 1358.08 1380.73 1380.84 1405.50 1450.90 1457.05 1483.50 1489.76 1581.06 1614.62 1653.35 1695.99 1736.75 1750.41 1757.55 1769.44 1810.30 1847.22 1871.54 1882.58 1911.47 1972.76 1983.00 1995.53 2012.13 2020.11 2031.08 2062.23 2085.75 2160.24 2164.29 2179.93 2196.22 2198.39 2229.52 2528.42 4329.46 4329.63 4338.47 4346.05 4362.09 4362.26 4375.90 4387.53 4397.70 4410.51 4424.72 4457.93 4538.11 4570.51 4632.02 Zero-point correction= 0.236756 (Hartree/Particle) Thermal correction to Energy= 0.247421 Thermal correction to Enthalpy= 0.248365 Thermal correction to Gibbs Free Energy= 0.200759 Sum of electronic and zero-point Energies= -888.119831 Sum of electronic and thermal Energies= -888.109166 Sum of electronic and thermal Enthalpies= -888.108222 Sum of electronic and thermal Free Energies= -888.155828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 155.259 42.926 100.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.504 Rotational 0.889 2.981 30.747 Vibrational 153.481 36.964 27.944 Vibration 1 0.603 1.952 3.547 Vibration 2 0.609 1.931 3.069 Vibration 3 0.620 1.896 2.599 Vibration 4 0.622 1.890 2.532 Vibration 5 0.636 1.846 2.171 Vibration 6 0.640 1.833 2.087 Vibration 7 0.668 1.747 1.667 Vibration 8 0.694 1.670 1.405 Vibration 9 0.748 1.518 1.049 Vibration 10 0.773 1.451 0.930 Vibration 11 0.789 1.412 0.869 Vibration 12 0.800 1.382 0.825 Vibration 13 0.882 1.190 0.594 Vibration 14 0.884 1.185 0.589 Q Log10(Q) Ln(Q) Total Bot 0.454638D-92 -92.342334 -212.626081 Total V=0 0.361044D+17 16.557561 38.125192 Vib (Bot) 0.402279-106 -106.395473 -244.984630 Vib (Bot) 1 0.215377D+01 0.333199 0.767218 Vib (Bot) 2 0.167484D+01 0.223973 0.515717 Vib (Bot) 3 0.129871D+01 0.113512 0.261372 Vib (Bot) 4 0.125113D+01 0.097304 0.224050 Vib (Bot) 5 0.101911D+01 0.008219 0.018926 Vib (Bot) 6 0.970230D+00 -0.013125 -0.030222 Vib (Bot) 7 0.749616D+00 -0.125161 -0.288194 Vib (Bot) 8 0.628762D+00 -0.201514 -0.464003 Vib (Bot) 9 0.479804D+00 -0.318936 -0.734378 Vib (Bot) 10 0.432927D+00 -0.363586 -0.837187 Vib (Bot) 11 0.409179D+00 -0.388087 -0.893603 Vib (Bot) 12 0.392193D+00 -0.406500 -0.936002 Vib (Bot) 13 0.304166D+00 -0.516890 -1.190183 Vib (Bot) 14 0.302350D+00 -0.519490 -1.196169 Vib (V=0) 0.319464D+03 2.504421 5.766643 Vib (V=0) 1 0.271104D+01 0.433136 0.997333 Vib (V=0) 2 0.224788D+01 0.351773 0.809987 Vib (V=0) 3 0.189164D+01 0.276837 0.637442 Vib (V=0) 4 0.184734D+01 0.266548 0.613749 Vib (V=0) 5 0.163516D+01 0.213559 0.491738 Vib (V=0) 6 0.159149D+01 0.201803 0.464669 Vib (V=0) 7 0.140107D+01 0.146459 0.337235 Vib (V=0) 8 0.130333D+01 0.115055 0.264923 Vib (V=0) 9 0.119297D+01 0.076631 0.176449 Vib (V=0) 10 0.116138D+01 0.064975 0.149610 Vib (V=0) 11 0.114609D+01 0.059217 0.136353 Vib (V=0) 12 0.113546D+01 0.055174 0.127042 Vib (V=0) 13 0.108525D+01 0.035530 0.081810 Vib (V=0) 14 0.108431D+01 0.035153 0.080942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.965764D+08 7.984871 18.385845 Rotational 0.117022D+07 6.068268 13.972704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006780 -0.000012092 0.000053997 2 6 -0.000007671 0.000010321 -0.000064584 3 6 0.000018781 -0.000003711 0.000022066 4 6 -0.000061927 0.000013002 -0.000007512 5 6 0.000092794 -0.000003380 -0.000015274 6 6 -0.000010907 -0.000018826 -0.000021451 7 6 0.000023755 0.000000154 0.000011433 8 6 -0.000011145 -0.000004653 0.000000199 9 6 0.000008390 0.000002006 0.000006667 10 6 -0.000036263 0.000005271 0.000002576 11 6 -0.000016352 -0.000005651 0.000038438 12 17 -0.000006479 0.000004174 -0.000010603 13 1 0.000006943 0.000012788 -0.000017529 14 1 0.000000476 -0.000000901 0.000008741 15 1 -0.000001052 -0.000000941 -0.000008563 16 1 0.000001742 -0.000000052 -0.000000839 17 1 -0.000004814 0.000006747 0.000001546 18 1 0.000000398 0.000006740 -0.000002921 19 1 0.000000991 -0.000001935 -0.000001936 20 1 0.000001208 0.000002423 -0.000000833 21 1 0.000001566 -0.000002300 0.000006374 22 1 0.000002674 -0.000001773 0.000000073 23 1 0.000001305 -0.000004974 0.000006271 24 1 -0.000000631 -0.000002393 -0.000000093 25 1 0.000006367 0.000003213 0.000002660 26 1 -0.000002142 -0.000001055 -0.000001339 27 1 -0.000001225 -0.000002203 -0.000007564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092794 RMS 0.000018420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020241 RMS 0.000005567 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. Eigenvalues --- 0.00091 0.00135 0.00395 0.00481 0.00808 Eigenvalues --- 0.01500 0.01644 0.01765 0.02317 0.02362 Eigenvalues --- 0.02784 0.02862 0.03595 0.03699 0.03838 Eigenvalues --- 0.03965 0.04045 0.04104 0.04333 0.04433 Eigenvalues --- 0.04536 0.04610 0.04720 0.05236 0.05810 Eigenvalues --- 0.06959 0.07166 0.07521 0.07773 0.07895 Eigenvalues --- 0.08297 0.08463 0.08561 0.09570 0.09992 Eigenvalues --- 0.10471 0.10560 0.10918 0.11686 0.12413 Eigenvalues --- 0.12810 0.13787 0.15745 0.15772 0.18121 Eigenvalues --- 0.18677 0.21128 0.21221 0.22538 0.24588 Eigenvalues --- 0.24808 0.26324 0.26472 0.27054 0.27271 Eigenvalues --- 0.27476 0.29805 0.30579 0.30711 0.32030 Eigenvalues --- 0.32041 0.32237 0.32345 0.32800 0.33199 Eigenvalues --- 0.33221 0.33347 0.33407 0.33649 0.33742 Eigenvalues --- 0.34119 0.35505 0.35510 0.36755 0.59521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 57.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016153 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51885 0.00001 0.00000 0.00001 0.00001 2.51886 R2 2.84139 0.00000 0.00000 -0.00002 -0.00002 2.84136 R3 2.05800 0.00000 0.00000 0.00000 0.00000 2.05801 R4 2.84133 0.00001 0.00000 0.00003 0.00003 2.84136 R5 2.05802 0.00000 0.00000 -0.00001 -0.00001 2.05801 R6 2.88397 -0.00001 0.00000 -0.00006 -0.00006 2.88391 R7 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 R8 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R9 2.88292 -0.00001 0.00000 -0.00008 -0.00008 2.88284 R10 2.89029 0.00001 0.00000 0.00008 0.00008 2.89036 R11 2.85786 0.00001 0.00000 0.00006 0.00006 2.85793 R12 2.88384 0.00001 0.00000 0.00007 0.00007 2.88390 R13 2.89050 -0.00002 0.00000 -0.00014 -0.00014 2.89037 R14 2.85786 0.00001 0.00000 0.00007 0.00007 2.85793 R15 2.07992 0.00000 0.00000 0.00001 0.00001 2.07993 R16 2.08047 0.00000 0.00000 0.00001 0.00001 2.08048 R17 2.91132 -0.00001 0.00000 -0.00001 -0.00001 2.91130 R18 2.07897 0.00000 0.00000 0.00001 0.00001 2.07898 R19 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07634 R20 2.94707 0.00000 0.00000 0.00002 0.00002 2.94709 R21 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 R22 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R23 2.91129 0.00001 0.00000 0.00002 0.00002 2.91131 R24 2.07083 0.00000 0.00000 -0.00001 -0.00001 2.07082 R25 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R26 2.07898 0.00000 0.00000 0.00000 0.00000 2.07898 R27 2.07634 0.00000 0.00000 -0.00001 -0.00001 2.07634 R28 3.38229 -0.00001 0.00000 -0.00007 -0.00007 3.38222 R29 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A1 2.17493 0.00000 0.00000 0.00002 0.00002 2.17496 A2 2.08537 0.00001 0.00000 0.00006 0.00006 2.08543 A3 2.02288 -0.00001 0.00000 -0.00008 -0.00008 2.02280 A4 2.17506 -0.00001 0.00000 -0.00010 -0.00010 2.17496 A5 2.08538 0.00001 0.00000 0.00005 0.00005 2.08543 A6 2.02274 0.00001 0.00000 0.00005 0.00005 2.02279 A7 2.01766 0.00000 0.00000 0.00000 0.00000 2.01767 A8 1.91102 0.00000 0.00000 0.00001 0.00001 1.91103 A9 1.89316 0.00000 0.00000 0.00001 0.00001 1.89317 A10 1.91020 0.00000 0.00000 0.00003 0.00003 1.91023 A11 1.88609 0.00000 0.00000 -0.00002 -0.00002 1.88607 A12 1.83687 0.00000 0.00000 -0.00005 -0.00005 1.83683 A13 2.09030 0.00001 0.00000 0.00016 0.00016 2.09046 A14 1.98547 0.00000 0.00000 -0.00002 -0.00002 1.98545 A15 2.09214 0.00000 0.00000 0.00010 0.00010 2.09224 A16 2.02048 -0.00001 0.00000 -0.00013 -0.00013 2.02035 A17 2.05398 0.00000 0.00000 -0.00012 -0.00012 2.05386 A18 2.09066 -0.00001 0.00000 -0.00020 -0.00020 2.09046 A19 2.02013 0.00001 0.00000 0.00023 0.00023 2.02035 A20 1.98546 0.00000 0.00000 -0.00002 -0.00002 1.98545 A21 2.09247 -0.00002 0.00000 -0.00024 -0.00024 2.09224 A22 2.05364 0.00002 0.00000 0.00022 0.00022 2.05386 A23 2.01756 0.00001 0.00000 0.00010 0.00010 2.01766 A24 1.89325 0.00000 0.00000 -0.00008 -0.00008 1.89317 A25 1.91101 0.00000 0.00000 0.00003 0.00003 1.91104 A26 1.88602 0.00000 0.00000 0.00005 0.00005 1.88607 A27 1.91026 0.00000 0.00000 -0.00002 -0.00002 1.91023 A28 1.83693 0.00000 0.00000 -0.00010 -0.00010 1.83683 A29 2.00969 0.00000 0.00000 0.00011 0.00011 2.00979 A30 1.86739 0.00000 0.00000 -0.00006 -0.00006 1.86733 A31 1.91430 0.00000 0.00000 0.00002 0.00002 1.91432 A32 1.91232 0.00000 0.00000 -0.00002 -0.00002 1.91229 A33 1.90396 0.00000 0.00000 -0.00001 -0.00001 1.90396 A34 1.84929 0.00000 0.00000 -0.00005 -0.00005 1.84925 A35 2.00461 0.00000 0.00000 0.00008 0.00008 2.00469 A36 1.88879 0.00000 0.00000 -0.00005 -0.00005 1.88874 A37 1.89707 0.00000 0.00000 0.00005 0.00005 1.89712 A38 1.92174 0.00000 0.00000 -0.00003 -0.00003 1.92172 A39 1.90383 0.00000 0.00000 0.00000 0.00000 1.90383 A40 1.84056 0.00000 0.00000 -0.00005 -0.00005 1.84050 A41 2.00472 0.00000 0.00000 -0.00003 -0.00003 2.00469 A42 1.92173 0.00000 0.00000 -0.00001 -0.00001 1.92172 A43 1.90384 0.00000 0.00000 -0.00001 -0.00001 1.90383 A44 1.88868 0.00000 0.00000 0.00006 0.00006 1.88874 A45 1.89713 0.00000 0.00000 -0.00001 -0.00001 1.89713 A46 1.84049 0.00000 0.00000 0.00001 0.00001 1.84050 A47 2.00990 0.00000 0.00000 -0.00010 -0.00010 2.00981 A48 1.86723 0.00000 0.00000 0.00009 0.00009 1.86732 A49 1.91432 0.00000 0.00000 0.00000 0.00000 1.91431 A50 1.91229 0.00000 0.00000 0.00001 0.00001 1.91229 A51 1.90392 0.00000 0.00000 0.00003 0.00003 1.90395 A52 1.84927 0.00000 0.00000 -0.00002 -0.00002 1.84925 A53 2.13106 -0.00001 0.00000 0.00000 0.00000 2.13107 A54 2.07461 0.00000 0.00000 -0.00013 -0.00013 2.07448 A55 2.13109 0.00001 0.00000 -0.00002 -0.00002 2.13107 A56 2.07448 -0.00001 0.00000 0.00000 0.00000 2.07448 A57 1.88543 0.00001 0.00000 0.00011 0.00011 1.88554 D1 -0.00081 0.00001 0.00000 0.00082 0.00082 0.00001 D2 3.13945 0.00000 0.00000 0.00010 0.00010 3.13956 D3 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D4 0.00072 -0.00001 0.00000 -0.00072 -0.00072 0.00000 D5 -0.01489 -0.00001 0.00000 -0.00065 -0.00065 -0.01554 D6 2.10570 0.00000 0.00000 -0.00058 -0.00058 2.10512 D7 -2.18158 -0.00001 0.00000 -0.00072 -0.00072 -2.18230 D8 3.12393 0.00000 0.00000 0.00014 0.00014 3.12408 D9 -1.03866 0.00001 0.00000 0.00022 0.00022 -1.03844 D10 0.95724 0.00000 0.00000 0.00007 0.00007 0.95732 D11 0.01591 -0.00001 0.00000 -0.00038 -0.00038 0.01554 D12 2.18261 0.00000 0.00000 -0.00032 -0.00032 2.18229 D13 -2.10478 -0.00001 0.00000 -0.00036 -0.00036 -2.10514 D14 -3.12439 0.00000 0.00000 0.00031 0.00031 -3.12408 D15 -0.95770 0.00001 0.00000 0.00037 0.00037 -0.95733 D16 1.03810 0.00001 0.00000 0.00033 0.00033 1.03843 D17 -0.01458 0.00000 0.00000 -0.00016 -0.00016 -0.01473 D18 -2.51077 0.00000 0.00000 -0.00013 -0.00013 -2.51090 D19 1.20761 0.00000 0.00000 -0.00001 -0.00001 1.20759 D20 -2.18170 -0.00001 0.00000 -0.00020 -0.00020 -2.18190 D21 1.60529 0.00000 0.00000 -0.00017 -0.00017 1.60512 D22 -0.95952 0.00000 0.00000 -0.00006 -0.00006 -0.95958 D23 2.10990 0.00000 0.00000 -0.00015 -0.00015 2.10975 D24 -0.38629 0.00000 0.00000 -0.00012 -0.00012 -0.38642 D25 -2.95110 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D26 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D27 -2.48413 0.00001 0.00000 0.00023 0.00023 -2.48389 D28 2.48362 0.00001 0.00000 0.00027 0.00027 2.48389 D29 -0.00025 0.00001 0.00000 0.00025 0.00025 0.00000 D30 -3.02536 0.00000 0.00000 -0.00024 -0.00024 -3.02561 D31 1.12802 0.00000 0.00000 -0.00023 -0.00023 1.12779 D32 -0.87029 0.00000 0.00000 -0.00016 -0.00016 -0.87044 D33 0.73471 0.00000 0.00000 -0.00033 -0.00033 0.73439 D34 -1.39509 0.00000 0.00000 -0.00032 -0.00032 -1.39540 D35 2.88979 0.00000 0.00000 -0.00024 -0.00024 2.88955 D36 -0.44712 0.00000 0.00000 -0.00028 -0.00028 -0.44740 D37 -2.57692 0.00000 0.00000 -0.00027 -0.00027 -2.57719 D38 1.70796 0.00000 0.00000 -0.00019 -0.00019 1.70777 D39 0.04153 -0.00001 0.00000 -0.00023 -0.00023 0.04130 D40 2.48022 0.00000 0.00000 -0.00021 -0.00021 2.48002 D41 -2.50128 -0.00001 0.00000 -0.00015 -0.00015 -2.50142 D42 -0.06258 0.00000 0.00000 -0.00013 -0.00013 -0.06271 D43 0.01463 0.00000 0.00000 0.00011 0.00011 0.01474 D44 -2.10984 0.00000 0.00000 0.00010 0.00010 -2.10974 D45 2.18171 0.00000 0.00000 0.00021 0.00021 2.18191 D46 2.51069 0.00000 0.00000 0.00022 0.00022 2.51091 D47 0.38622 0.00000 0.00000 0.00021 0.00021 0.38643 D48 -1.60542 0.00000 0.00000 0.00032 0.00032 -1.60510 D49 -1.20784 0.00001 0.00000 0.00024 0.00024 -1.20759 D50 2.95088 0.00000 0.00000 0.00024 0.00024 2.95112 D51 0.95924 0.00001 0.00000 0.00034 0.00034 0.95958 D52 -0.73424 -0.00001 0.00000 -0.00012 -0.00012 -0.73436 D53 1.39555 -0.00001 0.00000 -0.00011 -0.00011 1.39544 D54 -2.88943 -0.00001 0.00000 -0.00009 -0.00009 -2.88952 D55 3.02570 0.00000 0.00000 -0.00007 -0.00007 3.02563 D56 -1.12771 0.00000 0.00000 -0.00006 -0.00006 -1.12776 D57 0.87050 0.00000 0.00000 -0.00004 -0.00004 0.87047 D58 0.44736 0.00001 0.00000 0.00006 0.00006 0.44743 D59 2.57715 0.00001 0.00000 0.00008 0.00008 2.57722 D60 -1.70783 0.00001 0.00000 0.00010 0.00010 -1.70773 D61 -0.04118 0.00001 0.00000 -0.00012 -0.00012 -0.04130 D62 -2.47970 0.00000 0.00000 -0.00031 -0.00031 -2.48001 D63 2.50159 0.00000 0.00000 -0.00017 -0.00017 2.50142 D64 0.06307 -0.00001 0.00000 -0.00037 -0.00037 0.06270 D65 -0.72805 0.00000 0.00000 0.00028 0.00028 -0.72777 D66 -2.88285 0.00000 0.00000 0.00030 0.00030 -2.88255 D67 1.40975 0.00000 0.00000 0.00036 0.00036 1.41011 D68 1.37737 0.00000 0.00000 0.00025 0.00025 1.37762 D69 -0.77743 0.00000 0.00000 0.00027 0.00027 -0.77716 D70 -2.76802 0.00000 0.00000 0.00033 0.00033 -2.76769 D71 -2.88859 0.00000 0.00000 0.00018 0.00018 -2.88841 D72 1.23979 0.00000 0.00000 0.00020 0.00020 1.23999 D73 -0.75080 0.00000 0.00000 0.00026 0.00026 -0.75054 D74 0.00026 0.00000 0.00000 -0.00021 -0.00021 0.00005 D75 -2.13679 0.00000 0.00000 -0.00026 -0.00026 -2.13705 D76 2.13457 0.00000 0.00000 -0.00025 -0.00025 2.13432 D77 2.13739 0.00000 0.00000 -0.00024 -0.00024 2.13716 D78 0.00034 0.00000 0.00000 -0.00029 -0.00029 0.00006 D79 -2.01148 0.00000 0.00000 -0.00028 -0.00028 -2.01176 D80 -2.13389 0.00000 0.00000 -0.00032 -0.00032 -2.13421 D81 2.01225 0.00000 0.00000 -0.00037 -0.00037 2.01188 D82 0.00042 0.00000 0.00000 -0.00036 -0.00036 0.00006 D83 0.72763 0.00000 0.00000 0.00005 0.00005 0.72769 D84 -1.37770 0.00000 0.00000 0.00000 0.00000 -1.37770 D85 2.88832 0.00000 0.00000 0.00000 0.00000 2.88833 D86 2.88240 0.00000 0.00000 0.00006 0.00006 2.88247 D87 0.77707 0.00000 0.00000 0.00001 0.00001 0.77708 D88 -1.24009 0.00000 0.00000 0.00001 0.00001 -1.24008 D89 -1.41030 0.00000 0.00000 0.00010 0.00010 -1.41020 D90 2.76755 0.00000 0.00000 0.00004 0.00004 2.76760 D91 0.75039 0.00000 0.00000 0.00005 0.00005 0.75044 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-5.328260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3329 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,13) 1.089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5036 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5261 -DE/DX = 0.0 ! ! R7 R(3,15) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1007 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5256 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5295 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5261 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5296 -DE/DX = 0.0 ! ! R14 R(5,11) 1.5123 -DE/DX = 0.0 ! ! R15 R(6,17) 1.1006 -DE/DX = 0.0 ! ! R16 R(6,18) 1.1009 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5406 -DE/DX = 0.0 ! ! R18 R(7,19) 1.1001 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0988 -DE/DX = 0.0 ! ! R20 R(8,9) 1.5595 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0958 -DE/DX = 0.0 ! ! R22 R(8,22) 1.0965 -DE/DX = 0.0 ! ! R23 R(9,10) 1.5406 -DE/DX = 0.0 ! ! R24 R(9,23) 1.0958 -DE/DX = 0.0 ! ! R25 R(9,24) 1.0965 -DE/DX = 0.0 ! ! R26 R(10,25) 1.1001 -DE/DX = 0.0 ! ! R27 R(10,26) 1.0988 -DE/DX = 0.0 ! ! R28 R(11,12) 1.7898 -DE/DX = 0.0 ! ! R29 R(11,27) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.6145 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.4828 -DE/DX = 0.0 ! ! A3 A(6,1,13) 115.9024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6218 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.4837 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.8945 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6035 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.4936 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.47 -DE/DX = 0.0 ! ! A10 A(4,3,15) 109.4463 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.0651 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.2451 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.7651 -DE/DX = 0.0 ! ! A14 A(3,4,7) 113.7588 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.8708 -DE/DX = 0.0 ! ! A16 A(5,4,7) 115.7651 -DE/DX = 0.0 ! ! A17 A(7,4,11) 117.6846 -DE/DX = 0.0 ! ! A18 A(4,5,6) 119.7857 -DE/DX = 0.0 ! ! A19 A(4,5,10) 115.7448 -DE/DX = 0.0 ! ! A20 A(6,5,10) 113.7586 -DE/DX = 0.0 ! ! A21 A(6,5,11) 119.8898 -DE/DX = 0.0 ! ! A22 A(10,5,11) 117.6649 -DE/DX = 0.0 ! ! A23 A(1,6,5) 115.5978 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.4751 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.4927 -DE/DX = 0.0 ! ! A26 A(5,6,17) 108.0609 -DE/DX = 0.0 ! ! A27 A(5,6,18) 109.4498 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.2483 -DE/DX = 0.0 ! ! A29 A(4,7,8) 115.1466 -DE/DX = 0.0 ! ! A30 A(4,7,19) 106.9937 -DE/DX = 0.0 ! ! A31 A(4,7,20) 109.6815 -DE/DX = 0.0 ! ! A32 A(8,7,19) 109.5677 -DE/DX = 0.0 ! ! A33 A(8,7,20) 109.0889 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.9567 -DE/DX = 0.0 ! ! A35 A(7,8,9) 114.8558 -DE/DX = 0.0 ! ! A36 A(7,8,21) 108.2197 -DE/DX = 0.0 ! ! A37 A(7,8,22) 108.6943 -DE/DX = 0.0 ! ! A38 A(9,8,21) 110.1079 -DE/DX = 0.0 ! ! A39 A(9,8,22) 109.0815 -DE/DX = 0.0 ! ! A40 A(21,8,22) 105.4562 -DE/DX = 0.0 ! ! A41 A(8,9,10) 114.8621 -DE/DX = 0.0 ! ! A42 A(8,9,23) 110.1071 -DE/DX = 0.0 ! ! A43 A(8,9,24) 109.0821 -DE/DX = 0.0 ! ! A44 A(10,9,23) 108.2131 -DE/DX = 0.0 ! ! A45 A(10,9,24) 108.6977 -DE/DX = 0.0 ! ! A46 A(23,9,24) 105.4523 -DE/DX = 0.0 ! ! A47 A(5,10,9) 115.1589 -DE/DX = 0.0 ! ! A48 A(5,10,25) 106.9846 -DE/DX = 0.0 ! ! A49 A(5,10,26) 109.6823 -DE/DX = 0.0 ! ! A50 A(9,10,25) 109.566 -DE/DX = 0.0 ! ! A51 A(9,10,26) 109.0867 -DE/DX = 0.0 ! ! A52 A(25,10,26) 105.9555 -DE/DX = 0.0 ! ! A53 A(4,11,12) 122.1008 -DE/DX = 0.0 ! ! A54 A(4,11,27) 118.8665 -DE/DX = 0.0 ! ! A55 A(5,11,12) 122.1024 -DE/DX = 0.0 ! ! A56 A(5,11,27) 118.8587 -DE/DX = 0.0 ! ! A57 A(12,11,27) 108.0271 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0464 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.8774 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.8826 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0413 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.8532 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 120.6477 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -124.9954 -DE/DX = 0.0 ! ! D8 D(13,1,6,5) 178.9882 -DE/DX = 0.0 ! ! D9 D(13,1,6,17) -59.5109 -DE/DX = 0.0 ! ! D10 D(13,1,6,18) 54.8461 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.9117 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 125.0543 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -120.5948 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -179.0146 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.872 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.4789 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.8352 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -143.8566 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 69.1907 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) -125.0024 -DE/DX = 0.0 ! ! D21 D(15,3,4,7) 91.9762 -DE/DX = 0.0 ! ! D22 D(15,3,4,11) -54.9765 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 120.8884 -DE/DX = 0.0 ! ! D24 D(16,3,4,7) -22.133 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -169.0857 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0148 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) -142.3299 -DE/DX = 0.0 ! ! D28 D(7,4,5,6) 142.3008 -DE/DX = 0.0 ! ! D29 D(7,4,5,10) -0.0144 -DE/DX = 0.0 ! ! D30 D(3,4,7,8) -173.3406 -DE/DX = 0.0 ! ! D31 D(3,4,7,19) 64.631 -DE/DX = 0.0 ! ! D32 D(3,4,7,20) -49.8638 -DE/DX = 0.0 ! ! D33 D(5,4,7,8) 42.0958 -DE/DX = 0.0 ! ! D34 D(5,4,7,19) -79.9326 -DE/DX = 0.0 ! ! D35 D(5,4,7,20) 165.5726 -DE/DX = 0.0 ! ! D36 D(11,4,7,8) -25.6181 -DE/DX = 0.0 ! ! D37 D(11,4,7,19) -147.6465 -DE/DX = 0.0 ! ! D38 D(11,4,7,20) 97.8587 -DE/DX = 0.0 ! ! D39 D(3,4,11,12) 2.3795 -DE/DX = 0.0 ! ! D40 D(3,4,11,27) 142.1063 -DE/DX = 0.0 ! ! D41 D(7,4,11,12) -143.3125 -DE/DX = 0.0 ! ! D42 D(7,4,11,27) -3.5857 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) 0.8382 -DE/DX = 0.0 ! ! D44 D(4,5,6,17) -120.8849 -DE/DX = 0.0 ! ! D45 D(4,5,6,18) 125.0027 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) 143.8519 -DE/DX = 0.0 ! ! D47 D(10,5,6,17) 22.1289 -DE/DX = 0.0 ! ! D48 D(10,5,6,18) -91.9836 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -69.204 -DE/DX = 0.0 ! ! D50 D(11,5,6,17) 169.0729 -DE/DX = 0.0 ! ! D51 D(11,5,6,18) 54.9605 -DE/DX = 0.0 ! ! D52 D(4,5,10,9) -42.0686 -DE/DX = 0.0 ! ! D53 D(4,5,10,25) 79.9589 -DE/DX = 0.0 ! ! D54 D(4,5,10,26) -165.5521 -DE/DX = 0.0 ! ! D55 D(6,5,10,9) 173.3597 -DE/DX = 0.0 ! ! D56 D(6,5,10,25) -64.6128 -DE/DX = 0.0 ! ! D57 D(6,5,10,26) 49.8761 -DE/DX = 0.0 ! ! D58 D(11,5,10,9) 25.6321 -DE/DX = 0.0 ! ! D59 D(11,5,10,25) 147.6596 -DE/DX = 0.0 ! ! D60 D(11,5,10,26) -97.8514 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -2.3594 -DE/DX = 0.0 ! ! D62 D(6,5,11,27) -142.0763 -DE/DX = 0.0 ! ! D63 D(10,5,11,12) 143.3306 -DE/DX = 0.0 ! ! D64 D(10,5,11,27) 3.6137 -DE/DX = 0.0 ! ! D65 D(4,7,8,9) -41.714 -DE/DX = 0.0 ! ! D66 D(4,7,8,21) -165.1749 -DE/DX = 0.0 ! ! D67 D(4,7,8,22) 80.7726 -DE/DX = 0.0 ! ! D68 D(19,7,8,9) 78.9174 -DE/DX = 0.0 ! ! D69 D(19,7,8,21) -44.5435 -DE/DX = 0.0 ! ! D70 D(19,7,8,22) -158.596 -DE/DX = 0.0 ! ! D71 D(20,7,8,9) -165.5042 -DE/DX = 0.0 ! ! D72 D(20,7,8,21) 71.0349 -DE/DX = 0.0 ! ! D73 D(20,7,8,22) -43.0176 -DE/DX = 0.0 ! ! D74 D(7,8,9,10) 0.0148 -DE/DX = 0.0 ! ! D75 D(7,8,9,23) -122.4291 -DE/DX = 0.0 ! ! D76 D(7,8,9,24) 122.3019 -DE/DX = 0.0 ! ! D77 D(21,8,9,10) 122.4635 -DE/DX = 0.0 ! ! D78 D(21,8,9,23) 0.0196 -DE/DX = 0.0 ! ! D79 D(21,8,9,24) -115.2494 -DE/DX = 0.0 ! ! D80 D(22,8,9,10) -122.2628 -DE/DX = 0.0 ! ! D81 D(22,8,9,23) 115.2932 -DE/DX = 0.0 ! ! D82 D(22,8,9,24) 0.0243 -DE/DX = 0.0 ! ! D83 D(8,9,10,5) 41.6903 -DE/DX = 0.0 ! ! D84 D(8,9,10,25) -78.9364 -DE/DX = 0.0 ! ! D85 D(8,9,10,26) 165.4888 -DE/DX = 0.0 ! ! D86 D(23,9,10,5) 165.1496 -DE/DX = 0.0 ! ! D87 D(23,9,10,25) 44.5228 -DE/DX = 0.0 ! ! D88 D(23,9,10,26) -71.0519 -DE/DX = 0.0 ! ! D89 D(24,9,10,5) -80.8041 -DE/DX = 0.0 ! ! D90 D(24,9,10,25) 158.5692 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Mon Jan 26 19:47:44 2009.