Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73835/Gau-15190.inp -scrdir=/home/scan-user-1/run/73835/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15191. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3963971.cx1b/rwf --------------------------- # b3lyp/6-31G(d,p) opt freq --------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0 0.1098 -0.6676 -0.515 C 0 -4.8275 -0.6701 0.0451 C 0 -3.6286 -1.4718 -0.3223 C 0 -2.3371 -0.7633 0.0057 C 0 -2.337 0.7536 0.0115 C 0 -1.1149 -1.5064 -0.4573 C 0 -3.6283 1.4646 -0.311 C 0 -4.8273 0.6604 0.0502 C 0 0.1099 0.661 -0.5102 C 0 -1.1146 1.4998 -0.4463 C 0 -2.2863 -0.0098 1.3151 Cl 0 -0.7409 -0.0131 2.202 H 0 1.0511 -1.2254 -0.5717 H 0 -5.7293 -1.239 0.2921 H 0 -3.679 -1.7006 -1.41 H 0 -3.6443 -2.4608 0.1844 H 0 -1.2835 -1.9471 -1.4655 H 0 -0.95 -2.3763 0.2168 H 0 -3.6787 1.702 -1.3969 H 0 -3.6437 2.4497 0.2036 H 0 -5.7292 1.2276 0.3014 H 0 1.0515 1.2189 -0.5627 H 0 -1.2832 1.9478 -1.4511 H 0 -0.9493 2.3645 0.2344 H 0 -3.112 -0.0124 2.0375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4855 estimate D2E/DX2 ! ! R2 R(1,9) 1.3286 estimate D2E/DX2 ! ! R3 R(1,13) 1.0956 estimate D2E/DX2 ! ! R4 R(2,3) 1.4883 estimate D2E/DX2 ! ! R5 R(2,8) 1.3305 estimate D2E/DX2 ! ! R6 R(2,14) 1.0945 estimate D2E/DX2 ! ! R7 R(3,4) 1.5091 estimate D2E/DX2 ! ! R8 R(3,15) 1.1126 estimate D2E/DX2 ! ! R9 R(3,16) 1.1114 estimate D2E/DX2 ! ! R10 R(4,5) 1.5169 estimate D2E/DX2 ! ! R11 R(4,6) 1.5034 estimate D2E/DX2 ! ! R12 R(4,11) 1.5116 estimate D2E/DX2 ! ! R13 R(5,7) 1.509 estimate D2E/DX2 ! ! R14 R(5,10) 1.5035 estimate D2E/DX2 ! ! R15 R(5,11) 1.5115 estimate D2E/DX2 ! ! R16 R(6,17) 1.1132 estimate D2E/DX2 ! ! R17 R(6,18) 1.1128 estimate D2E/DX2 ! ! R18 R(7,8) 1.4882 estimate D2E/DX2 ! ! R19 R(7,19) 1.1127 estimate D2E/DX2 ! ! R20 R(7,20) 1.1115 estimate D2E/DX2 ! ! R21 R(8,21) 1.0946 estimate D2E/DX2 ! ! R22 R(9,10) 1.4856 estimate D2E/DX2 ! ! R23 R(9,22) 1.0957 estimate D2E/DX2 ! ! R24 R(10,23) 1.113 estimate D2E/DX2 ! ! R25 R(10,24) 1.1128 estimate D2E/DX2 ! ! R26 R(11,12) 1.7818 estimate D2E/DX2 ! ! R27 R(11,25) 1.0971 estimate D2E/DX2 ! ! A1 A(6,1,9) 124.372 estimate D2E/DX2 ! ! A2 A(6,1,13) 115.0136 estimate D2E/DX2 ! ! A3 A(9,1,13) 120.6128 estimate D2E/DX2 ! ! A4 A(3,2,8) 122.6486 estimate D2E/DX2 ! ! A5 A(3,2,14) 116.0685 estimate D2E/DX2 ! ! A6 A(8,2,14) 121.268 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.5091 estimate D2E/DX2 ! ! A8 A(2,3,15) 108.3972 estimate D2E/DX2 ! ! A9 A(2,3,16) 110.8198 estimate D2E/DX2 ! ! A10 A(4,3,15) 110.3512 estimate D2E/DX2 ! ! A11 A(4,3,16) 109.3162 estimate D2E/DX2 ! ! A12 A(15,3,16) 105.193 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.0573 estimate D2E/DX2 ! ! A14 A(3,4,6) 113.3732 estimate D2E/DX2 ! ! A15 A(3,4,11) 116.8114 estimate D2E/DX2 ! ! A16 A(5,4,6) 119.6952 estimate D2E/DX2 ! ! A17 A(6,4,11) 119.0671 estimate D2E/DX2 ! ! A18 A(4,5,7) 118.0542 estimate D2E/DX2 ! ! A19 A(4,5,10) 119.6815 estimate D2E/DX2 ! ! A20 A(7,5,10) 113.3792 estimate D2E/DX2 ! ! A21 A(7,5,11) 116.8077 estimate D2E/DX2 ! ! A22 A(10,5,11) 119.0766 estimate D2E/DX2 ! ! A23 A(1,6,4) 113.7705 estimate D2E/DX2 ! ! A24 A(1,6,17) 108.2542 estimate D2E/DX2 ! ! A25 A(1,6,18) 110.045 estimate D2E/DX2 ! ! A26 A(4,6,17) 110.5777 estimate D2E/DX2 ! ! A27 A(4,6,18) 108.6804 estimate D2E/DX2 ! ! A28 A(17,6,18) 105.1658 estimate D2E/DX2 ! ! A29 A(5,7,8) 112.5169 estimate D2E/DX2 ! ! A30 A(5,7,19) 110.357 estimate D2E/DX2 ! ! A31 A(5,7,20) 109.2993 estimate D2E/DX2 ! ! A32 A(8,7,19) 108.4008 estimate D2E/DX2 ! ! A33 A(8,7,20) 110.8173 estimate D2E/DX2 ! ! A34 A(19,7,20) 105.195 estimate D2E/DX2 ! ! A35 A(2,8,7) 122.6539 estimate D2E/DX2 ! ! A36 A(2,8,21) 121.2593 estimate D2E/DX2 ! ! A37 A(7,8,21) 116.0717 estimate D2E/DX2 ! ! A38 A(1,9,10) 124.3816 estimate D2E/DX2 ! ! A39 A(1,9,22) 120.6004 estimate D2E/DX2 ! ! A40 A(10,9,22) 115.0165 estimate D2E/DX2 ! ! A41 A(5,10,9) 113.7655 estimate D2E/DX2 ! ! A42 A(5,10,23) 110.5785 estimate D2E/DX2 ! ! A43 A(5,10,24) 108.6722 estimate D2E/DX2 ! ! A44 A(9,10,23) 108.2578 estimate D2E/DX2 ! ! A45 A(9,10,24) 110.0353 estimate D2E/DX2 ! ! A46 A(23,10,24) 105.1862 estimate D2E/DX2 ! ! A47 A(4,11,12) 117.3484 estimate D2E/DX2 ! ! A48 A(4,11,25) 122.9503 estimate D2E/DX2 ! ! A49 A(5,11,12) 117.3423 estimate D2E/DX2 ! ! A50 A(5,11,25) 122.9448 estimate D2E/DX2 ! ! A51 A(12,11,25) 108.9658 estimate D2E/DX2 ! ! D1 D(9,1,6,4) -16.8666 estimate D2E/DX2 ! ! D2 D(9,1,6,17) 106.4784 estimate D2E/DX2 ! ! D3 D(9,1,6,18) -139.0916 estimate D2E/DX2 ! ! D4 D(13,1,6,4) 163.5947 estimate D2E/DX2 ! ! D5 D(13,1,6,17) -73.0603 estimate D2E/DX2 ! ! D6 D(13,1,6,18) 41.3697 estimate D2E/DX2 ! ! D7 D(6,1,9,10) 0.0067 estimate D2E/DX2 ! ! D8 D(6,1,9,22) -179.5253 estimate D2E/DX2 ! ! D9 D(13,1,9,10) 179.521 estimate D2E/DX2 ! ! D10 D(13,1,9,22) -0.011 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 29.507 estimate D2E/DX2 ! ! D12 D(8,2,3,15) -92.8069 estimate D2E/DX2 ! ! D13 D(8,2,3,16) 152.235 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -151.8765 estimate D2E/DX2 ! ! D15 D(14,2,3,15) 85.8096 estimate D2E/DX2 ! ! D16 D(14,2,3,16) -29.1485 estimate D2E/DX2 ! ! D17 D(3,2,8,7) -0.0001 estimate D2E/DX2 ! ! D18 D(3,2,8,21) 178.5325 estimate D2E/DX2 ! ! D19 D(14,2,8,7) -178.5461 estimate D2E/DX2 ! ! D20 D(14,2,8,21) -0.0136 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -28.0307 estimate D2E/DX2 ! ! D22 D(2,3,4,6) -175.3711 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 40.3926 estimate D2E/DX2 ! ! D24 D(15,3,4,5) 93.1731 estimate D2E/DX2 ! ! D25 D(15,3,4,6) -54.1672 estimate D2E/DX2 ! ! D26 D(15,3,4,11) 161.5964 estimate D2E/DX2 ! ! D27 D(16,3,4,5) -151.5998 estimate D2E/DX2 ! ! D28 D(16,3,4,6) 61.0598 estimate D2E/DX2 ! ! D29 D(16,3,4,11) -83.1765 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 0.0019 estimate D2E/DX2 ! ! D31 D(3,4,5,10) -145.2133 estimate D2E/DX2 ! ! D32 D(6,4,5,7) 145.234 estimate D2E/DX2 ! ! D33 D(6,4,5,10) 0.0187 estimate D2E/DX2 ! ! D34 D(3,4,6,1) 162.7442 estimate D2E/DX2 ! ! D35 D(3,4,6,17) 40.6746 estimate D2E/DX2 ! ! D36 D(3,4,6,18) -74.281 estimate D2E/DX2 ! ! D37 D(5,4,6,1) 15.9894 estimate D2E/DX2 ! ! D38 D(5,4,6,17) -106.0802 estimate D2E/DX2 ! ! D39 D(5,4,6,18) 138.9642 estimate D2E/DX2 ! ! D40 D(11,4,6,1) -53.8951 estimate D2E/DX2 ! ! D41 D(11,4,6,17) -175.9648 estimate D2E/DX2 ! ! D42 D(11,4,6,18) 69.0797 estimate D2E/DX2 ! ! D43 D(3,4,11,12) 144.122 estimate D2E/DX2 ! ! D44 D(3,4,11,25) 3.6527 estimate D2E/DX2 ! ! D45 D(6,4,11,12) 1.986 estimate D2E/DX2 ! ! D46 D(6,4,11,25) -138.4833 estimate D2E/DX2 ! ! D47 D(4,5,7,8) 28.0298 estimate D2E/DX2 ! ! D48 D(4,5,7,19) -93.1882 estimate D2E/DX2 ! ! D49 D(4,5,7,20) 151.5887 estimate D2E/DX2 ! ! D50 D(10,5,7,8) 175.3479 estimate D2E/DX2 ! ! D51 D(10,5,7,19) 54.1299 estimate D2E/DX2 ! ! D52 D(10,5,7,20) -61.0932 estimate D2E/DX2 ! ! D53 D(11,5,7,8) -40.3949 estimate D2E/DX2 ! ! D54 D(11,5,7,19) -161.6129 estimate D2E/DX2 ! ! D55 D(11,5,7,20) 83.1641 estimate D2E/DX2 ! ! D56 D(4,5,10,9) -16.0119 estimate D2E/DX2 ! ! D57 D(4,5,10,23) 106.0595 estimate D2E/DX2 ! ! D58 D(4,5,10,24) -138.9646 estimate D2E/DX2 ! ! D59 D(7,5,10,9) -162.748 estimate D2E/DX2 ! ! D60 D(7,5,10,23) -40.6766 estimate D2E/DX2 ! ! D61 D(7,5,10,24) 74.2993 estimate D2E/DX2 ! ! D62 D(11,5,10,9) 53.8751 estimate D2E/DX2 ! ! D63 D(11,5,10,23) 175.9465 estimate D2E/DX2 ! ! D64 D(11,5,10,24) -69.0776 estimate D2E/DX2 ! ! D65 D(7,5,11,12) -144.113 estimate D2E/DX2 ! ! D66 D(7,5,11,25) -3.6625 estimate D2E/DX2 ! ! D67 D(10,5,11,12) -1.9566 estimate D2E/DX2 ! ! D68 D(10,5,11,25) 138.4939 estimate D2E/DX2 ! ! D69 D(5,7,8,2) -29.5102 estimate D2E/DX2 ! ! D70 D(5,7,8,21) 151.8863 estimate D2E/DX2 ! ! D71 D(19,7,8,2) 92.8188 estimate D2E/DX2 ! ! D72 D(19,7,8,21) -85.7847 estimate D2E/DX2 ! ! D73 D(20,7,8,2) -152.2199 estimate D2E/DX2 ! ! D74 D(20,7,8,21) 29.1766 estimate D2E/DX2 ! ! D75 D(1,9,10,5) 16.8661 estimate D2E/DX2 ! ! D76 D(1,9,10,23) -106.4793 estimate D2E/DX2 ! ! D77 D(1,9,10,24) 139.0695 estimate D2E/DX2 ! ! D78 D(22,9,10,5) -163.5785 estimate D2E/DX2 ! ! D79 D(22,9,10,23) 73.0761 estimate D2E/DX2 ! ! D80 D(22,9,10,24) -41.3751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109800 -0.667600 -0.515000 2 6 0 -4.827500 -0.670100 0.045100 3 6 0 -3.628600 -1.471800 -0.322300 4 6 0 -2.337100 -0.763300 0.005700 5 6 0 -2.337000 0.753600 0.011500 6 6 0 -1.114900 -1.506400 -0.457300 7 6 0 -3.628300 1.464600 -0.311000 8 6 0 -4.827300 0.660400 0.050200 9 6 0 0.109900 0.661000 -0.510200 10 6 0 -1.114600 1.499800 -0.446300 11 6 0 -2.286300 -0.009800 1.315100 12 17 0 -0.740900 -0.013100 2.202000 13 1 0 1.051100 -1.225400 -0.571700 14 1 0 -5.729300 -1.239000 0.292100 15 1 0 -3.679000 -1.700600 -1.410000 16 1 0 -3.644300 -2.460800 0.184400 17 1 0 -1.283500 -1.947100 -1.465500 18 1 0 -0.950000 -2.376300 0.216800 19 1 0 -3.678700 1.702000 -1.396900 20 1 0 -3.643700 2.449700 0.203600 21 1 0 -5.729200 1.227600 0.301400 22 1 0 1.051500 1.218900 -0.562700 23 1 0 -1.283200 1.947800 -1.451100 24 1 0 -0.949300 2.364500 0.234400 25 1 0 -3.112000 -0.012400 2.037500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.968969 0.000000 3 C 3.828773 1.488310 0.000000 4 C 2.503519 2.492455 1.509148 0.000000 5 C 2.878166 2.868909 2.594621 1.516911 0.000000 6 C 1.485532 3.838646 2.517560 1.503443 2.611686 7 C 4.308281 2.474234 2.936422 2.594424 1.508968 8 C 5.143733 1.330510 2.474250 2.868797 2.492344 9 C 1.328609 5.143744 4.308193 2.877949 2.503610 10 C 2.490281 4.328460 3.894352 2.611596 1.503548 11 C 3.085978 2.916607 2.572993 1.511579 1.511530 12 Cl 2.921327 4.667351 4.103499 2.816805 2.816674 13 H 1.095628 5.936896 4.692814 3.467972 3.966836 14 H 5.922246 1.094486 2.201051 3.437344 3.944222 15 H 4.027793 2.120919 1.112646 2.164124 3.137630 16 H 4.218767 2.150808 1.111356 2.149933 3.474377 17 H 2.117039 4.058642 2.651850 2.162379 3.253486 18 H 2.139711 4.239765 2.878133 2.137844 3.429605 19 H 4.554721 3.004324 3.351161 3.137655 2.164073 20 H 4.931806 3.340607 3.956635 3.474153 2.149680 21 H 6.192916 2.116605 3.476821 3.944295 3.437403 22 H 2.109018 6.204868 5.403794 3.966712 3.468161 23 H 3.107579 4.653394 4.297529 3.253158 2.162361 24 H 3.298018 4.927988 4.712299 3.429493 2.137848 25 H 4.162276 2.710197 2.822300 2.300550 2.300447 6 7 8 9 10 6 C 0.000000 7 C 3.894281 0.000000 8 C 4.328336 1.488222 0.000000 9 C 2.490092 3.828785 4.968903 0.000000 10 C 3.006220 2.517585 3.838652 1.485621 0.000000 11 C 2.598729 2.572746 2.916474 3.086012 2.598904 12 Cl 3.072735 4.103151 4.667174 2.921352 3.072786 13 H 2.187145 5.403781 6.204723 2.109063 3.483202 14 H 4.682498 3.476691 2.116563 6.192733 5.416799 15 H 2.742254 3.350949 3.004180 4.554400 4.212769 16 H 2.778583 3.956570 3.340567 4.931746 4.741679 17 H 1.113153 4.297750 4.653485 3.107466 3.598391 18 H 1.112802 4.712152 4.927754 3.298046 3.935854 19 H 4.213045 1.112689 2.120922 4.027829 2.742104 20 H 4.741555 1.111518 2.150822 4.218823 2.778674 21 H 5.416839 2.201132 1.094642 5.922400 4.682700 22 H 3.483053 4.693000 5.936991 1.095728 2.187337 23 H 3.598258 2.651943 4.058564 2.117044 1.112993 24 H 3.935701 2.878250 4.239902 2.139684 1.112826 25 H 3.527672 2.821976 2.710032 4.162317 3.527835 11 12 13 14 15 11 C 0.000000 12 Cl 1.781815 0.000000 13 H 4.021932 3.517719 0.000000 14 H 3.796276 5.480391 6.835215 0.000000 15 H 3.496368 4.952437 4.827257 2.704431 0.000000 16 H 3.021597 4.300195 4.913724 2.419012 1.766697 17 H 3.534187 4.181546 2.601939 4.832774 2.408789 18 H 2.931260 3.093454 2.439407 4.913332 3.248152 19 H 3.496281 4.952203 5.623312 3.963226 3.402625 20 H 3.021110 4.299446 6.012370 4.238404 4.453082 21 H 3.796354 5.480397 7.263056 2.466618 3.963151 22 H 4.022032 3.517682 2.444317 7.263002 5.623080 23 H 3.534158 4.181430 4.036273 5.741276 4.364902 24 H 2.931345 3.093196 4.187933 5.986396 5.165303 25 H 1.097109 2.376800 5.060701 3.376570 3.880305 16 17 18 19 20 16 H 0.000000 17 H 2.925651 0.000000 18 H 2.695819 1.767928 0.000000 19 H 4.453156 4.365503 5.165497 0.000000 20 H 4.910538 5.261966 5.526886 1.766884 0.000000 21 H 4.238489 5.741507 5.986318 2.704409 2.419174 22 H 6.012395 4.036190 4.187969 4.827429 4.913958 23 H 5.261692 3.894927 4.646585 2.408688 2.926072 24 H 5.527119 4.646638 4.740833 3.248026 2.695923 25 H 3.116406 4.399714 3.684727 3.880131 3.115739 21 22 23 24 25 21 H 0.000000 22 H 6.835542 0.000000 23 H 4.832894 2.602186 0.000000 24 H 4.913703 2.439461 1.768061 0.000000 25 H 3.376593 5.060817 4.399684 3.684847 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037531 0.665295 -1.125655 2 6 0 2.753009 0.665101 0.193958 3 6 0 1.625134 1.468480 -0.351519 4 6 0 0.298841 0.758572 -0.231075 5 6 0 0.298835 -0.758338 -0.232065 6 6 0 -0.837176 1.503781 -0.874868 7 6 0 1.625007 -1.467941 -0.353379 8 6 0 2.752891 -0.665409 0.193085 9 6 0 -2.037505 -0.663314 -1.126800 10 6 0 -0.837211 -1.502438 -0.877333 11 6 0 0.045926 -0.000768 1.051231 12 17 0 -1.618400 -0.001370 1.687535 13 1 0 -2.958990 1.223379 -1.325297 14 1 0 3.605173 1.232856 0.580441 15 1 0 1.843588 1.702135 -1.417194 16 1 0 1.561354 2.455206 0.155844 17 1 0 -0.514431 1.948974 -1.842725 18 1 0 -1.105271 2.370667 -0.230692 19 1 0 1.843487 -1.700489 -1.419336 20 1 0 1.560997 -2.455330 0.153017 21 1 0 3.605246 -1.233761 0.578712 22 1 0 -2.959181 -1.220937 -1.327270 23 1 0 -0.514412 -1.945951 -1.845759 24 1 0 -1.105589 -2.370164 -0.234365 25 1 0 0.749500 -0.001427 1.893034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3699586 0.7230759 0.7221663 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 825.2587266129 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.138286224 A.U. after 13 cycles Convg = 0.9993D-08 -V/T = 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51966 -10.23671 -10.20424 -10.20400 -10.19396 Alpha occ. eigenvalues -- -10.19394 -10.18930 -10.18929 -10.18622 -10.18532 Alpha occ. eigenvalues -- -10.17341 -10.17249 -9.43654 -7.20045 -7.19087 Alpha occ. eigenvalues -- -7.19032 -0.91459 -0.82470 -0.80272 -0.77754 Alpha occ. eigenvalues -- -0.76651 -0.71852 -0.67238 -0.64184 -0.58750 Alpha occ. eigenvalues -- -0.56495 -0.50763 -0.50738 -0.48004 -0.47677 Alpha occ. eigenvalues -- -0.46876 -0.44161 -0.44057 -0.42266 -0.39929 Alpha occ. eigenvalues -- -0.39148 -0.38614 -0.37858 -0.37328 -0.36117 Alpha occ. eigenvalues -- -0.35709 -0.33190 -0.30345 -0.29693 -0.27656 Alpha occ. eigenvalues -- -0.25606 -0.24314 -0.21717 Alpha virt. eigenvalues -- 0.01410 0.03713 0.04427 0.08320 0.10246 Alpha virt. eigenvalues -- 0.10821 0.11899 0.12248 0.13100 0.15884 Alpha virt. eigenvalues -- 0.16072 0.16364 0.17313 0.18778 0.18818 Alpha virt. eigenvalues -- 0.20545 0.20584 0.21450 0.22985 0.23832 Alpha virt. eigenvalues -- 0.25814 0.27252 0.28251 0.28535 0.31151 Alpha virt. eigenvalues -- 0.32301 0.40372 0.42431 0.43787 0.44536 Alpha virt. eigenvalues -- 0.48347 0.48579 0.48708 0.50363 0.50823 Alpha virt. eigenvalues -- 0.51792 0.52638 0.55052 0.56781 0.57498 Alpha virt. eigenvalues -- 0.58305 0.59862 0.60788 0.60905 0.62250 Alpha virt. eigenvalues -- 0.64363 0.66622 0.66867 0.68308 0.68530 Alpha virt. eigenvalues -- 0.68824 0.70349 0.70907 0.73548 0.73858 Alpha virt. eigenvalues -- 0.77959 0.79399 0.80135 0.81485 0.83318 Alpha virt. eigenvalues -- 0.83861 0.84314 0.85638 0.86439 0.86754 Alpha virt. eigenvalues -- 0.87543 0.89015 0.90277 0.90320 0.91368 Alpha virt. eigenvalues -- 0.91979 0.92351 0.94610 0.94941 0.97200 Alpha virt. eigenvalues -- 0.98229 1.00527 1.01246 1.04631 1.08681 Alpha virt. eigenvalues -- 1.10368 1.12046 1.12570 1.15078 1.16121 Alpha virt. eigenvalues -- 1.19094 1.21036 1.26789 1.32061 1.34779 Alpha virt. eigenvalues -- 1.35960 1.37643 1.39671 1.42562 1.46106 Alpha virt. eigenvalues -- 1.47826 1.53364 1.58299 1.65876 1.69621 Alpha virt. eigenvalues -- 1.70250 1.73695 1.74037 1.75951 1.78240 Alpha virt. eigenvalues -- 1.78254 1.80784 1.82394 1.83709 1.86018 Alpha virt. eigenvalues -- 1.86916 1.87977 1.89764 1.89870 1.91536 Alpha virt. eigenvalues -- 1.93270 1.94106 1.97712 1.97885 2.00210 Alpha virt. eigenvalues -- 2.02027 2.03966 2.04924 2.07741 2.09364 Alpha virt. eigenvalues -- 2.11480 2.16735 2.16872 2.18206 2.18447 Alpha virt. eigenvalues -- 2.20289 2.22779 2.23433 2.23871 2.26159 Alpha virt. eigenvalues -- 2.29779 2.32856 2.33122 2.36147 2.39478 Alpha virt. eigenvalues -- 2.40394 2.40808 2.43058 2.44586 2.45672 Alpha virt. eigenvalues -- 2.47490 2.48894 2.49589 2.51378 2.52909 Alpha virt. eigenvalues -- 2.55706 2.56982 2.57919 2.59040 2.63568 Alpha virt. eigenvalues -- 2.64697 2.65515 2.65712 2.68970 2.69998 Alpha virt. eigenvalues -- 2.72116 2.78346 2.78466 2.78625 2.79262 Alpha virt. eigenvalues -- 2.79944 2.84810 2.85567 2.90402 2.93309 Alpha virt. eigenvalues -- 2.93868 2.96514 3.01098 3.09925 3.17302 Alpha virt. eigenvalues -- 3.22073 3.23335 3.26100 3.27360 3.28150 Alpha virt. eigenvalues -- 3.30225 3.32497 3.37405 3.40616 3.42425 Alpha virt. eigenvalues -- 3.45794 3.46072 3.63300 3.64985 4.15688 Alpha virt. eigenvalues -- 4.25203 4.33417 4.36799 4.37389 4.42644 Alpha virt. eigenvalues -- 4.49193 4.52327 4.55061 4.70327 4.72073 Alpha virt. eigenvalues -- 4.91156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836719 -0.000157 0.003896 -0.031061 -0.009272 0.372750 2 C -0.000157 4.856378 0.373774 -0.032976 -0.017772 0.004066 3 C 0.003896 0.373774 4.940066 0.375568 -0.033478 -0.034639 4 C -0.031061 -0.032976 0.375568 5.036315 0.348184 0.384475 5 C -0.009272 -0.017772 -0.033478 0.348184 5.036282 -0.034495 6 C 0.372750 0.004066 -0.034639 0.384475 -0.034495 4.945506 7 C 0.000564 -0.049651 -0.024465 -0.033497 0.375574 0.002182 8 C -0.000018 0.690594 -0.049644 -0.017764 -0.032970 0.000708 9 C 0.712867 -0.000018 0.000564 -0.009269 -0.031059 -0.046892 10 C -0.046873 0.000708 0.002180 -0.034502 0.384447 -0.028266 11 C -0.008319 -0.005013 -0.033795 0.168320 0.168397 -0.032524 12 Cl -0.024045 0.000202 0.002742 -0.052652 -0.052663 -0.007574 13 H 0.369125 0.000002 -0.000158 0.004355 0.000091 -0.051045 14 H 0.000002 0.371100 -0.048652 0.004018 0.000069 -0.000169 15 H 0.000078 -0.037171 0.368962 -0.032271 -0.005769 -0.008289 16 H 0.000015 -0.030795 0.367058 -0.036596 0.006133 -0.002625 17 H -0.036217 0.000276 -0.006605 -0.036767 -0.002464 0.372214 18 H -0.032936 -0.000105 -0.002993 -0.033043 0.005228 0.361972 19 H -0.000013 -0.006917 0.002329 -0.005770 -0.032281 0.000256 20 H -0.000013 0.003947 0.000206 0.006138 -0.036621 -0.000119 21 H 0.000000 -0.038429 0.005942 0.000069 0.004020 0.000006 22 H -0.035757 0.000000 0.000004 0.000091 0.004353 0.006357 23 H -0.003241 -0.000020 0.000146 -0.002466 -0.036749 0.001302 24 H 0.001899 -0.000013 -0.000146 0.005229 -0.033056 0.000415 25 H -0.000193 0.006899 -0.006810 -0.025683 -0.025683 0.001225 7 8 9 10 11 12 1 C 0.000564 -0.000018 0.712867 -0.046873 -0.008319 -0.024045 2 C -0.049651 0.690594 -0.000018 0.000708 -0.005013 0.000202 3 C -0.024465 -0.049644 0.000564 0.002180 -0.033795 0.002742 4 C -0.033497 -0.017764 -0.009269 -0.034502 0.168320 -0.052652 5 C 0.375574 -0.032970 -0.031059 0.384447 0.168397 -0.052663 6 C 0.002182 0.000708 -0.046892 -0.028266 -0.032524 -0.007574 7 C 4.940070 0.373784 0.003895 -0.034638 -0.033804 0.002744 8 C 0.373784 4.856405 -0.000157 0.004067 -0.005019 0.000202 9 C 0.003895 -0.000157 4.836834 0.372730 -0.008324 -0.024052 10 C -0.034638 0.004067 0.372730 4.945515 -0.032521 -0.007580 11 C -0.033804 -0.005019 -0.008324 -0.032521 5.441929 0.244200 12 Cl 0.002744 0.000202 -0.024052 -0.007580 0.244200 17.008709 13 H 0.000004 0.000000 -0.035757 0.006355 0.000251 0.000374 14 H 0.005943 -0.038428 0.000000 0.000006 0.000337 0.000004 15 H 0.002331 -0.006925 -0.000013 0.000257 0.007000 -0.000134 16 H 0.000206 0.003950 -0.000013 -0.000119 -0.008629 0.000264 17 H 0.000146 -0.000020 -0.003245 0.001302 0.006052 0.000167 18 H -0.000146 -0.000013 0.001901 0.000415 -0.012151 0.005529 19 H 0.368960 -0.037179 0.000079 -0.008293 0.007002 -0.000134 20 H 0.367035 -0.030798 0.000015 -0.002628 -0.008638 0.000264 21 H -0.048644 0.371084 0.000002 -0.000169 0.000337 0.000004 22 H -0.000158 0.000002 0.369110 -0.051037 0.000251 0.000374 23 H -0.006604 0.000275 -0.036207 0.372227 0.006050 0.000168 24 H -0.002992 -0.000105 -0.032942 0.361976 -0.012144 0.005532 25 H -0.006815 0.006903 -0.000193 0.001225 0.387546 -0.046180 13 14 15 16 17 18 1 C 0.369125 0.000002 0.000078 0.000015 -0.036217 -0.032936 2 C 0.000002 0.371100 -0.037171 -0.030795 0.000276 -0.000105 3 C -0.000158 -0.048652 0.368962 0.367058 -0.006605 -0.002993 4 C 0.004355 0.004018 -0.032271 -0.036596 -0.036767 -0.033043 5 C 0.000091 0.000069 -0.005769 0.006133 -0.002464 0.005228 6 C -0.051045 -0.000169 -0.008289 -0.002625 0.372214 0.361972 7 C 0.000004 0.005943 0.002331 0.000206 0.000146 -0.000146 8 C 0.000000 -0.038428 -0.006925 0.003950 -0.000020 -0.000013 9 C -0.035757 0.000000 -0.000013 -0.000013 -0.003245 0.001901 10 C 0.006355 0.000006 0.000257 -0.000119 0.001302 0.000415 11 C 0.000251 0.000337 0.007000 -0.008629 0.006052 -0.012151 12 Cl 0.000374 0.000004 -0.000134 0.000264 0.000167 0.005529 13 H 0.645254 0.000000 -0.000004 0.000003 0.001169 -0.004333 14 H 0.000000 0.637113 0.002866 -0.006273 -0.000002 0.000004 15 H -0.000004 0.002866 0.634293 -0.043024 0.006630 -0.000509 16 H 0.000003 -0.006273 -0.043024 0.645148 -0.000891 0.003978 17 H 0.001169 -0.000002 0.006630 -0.000891 0.634351 -0.042701 18 H -0.004333 0.000004 -0.000509 0.003978 -0.042701 0.639442 19 H 0.000000 -0.000175 0.000690 -0.000079 -0.000017 -0.000003 20 H 0.000000 -0.000147 -0.000080 0.000030 -0.000003 0.000005 21 H 0.000000 -0.009245 -0.000175 -0.000147 0.000000 0.000000 22 H -0.010155 0.000000 0.000000 0.000000 -0.000163 -0.000141 23 H -0.000163 0.000000 -0.000017 -0.000003 0.000195 -0.000046 24 H -0.000141 0.000000 -0.000003 0.000005 -0.000046 0.000059 25 H 0.000007 -0.000160 0.000170 0.000938 -0.000067 0.000417 19 20 21 22 23 24 1 C -0.000013 -0.000013 0.000000 -0.035757 -0.003241 0.001899 2 C -0.006917 0.003947 -0.038429 0.000000 -0.000020 -0.000013 3 C 0.002329 0.000206 0.005942 0.000004 0.000146 -0.000146 4 C -0.005770 0.006138 0.000069 0.000091 -0.002466 0.005229 5 C -0.032281 -0.036621 0.004020 0.004353 -0.036749 -0.033056 6 C 0.000256 -0.000119 0.000006 0.006357 0.001302 0.000415 7 C 0.368960 0.367035 -0.048644 -0.000158 -0.006604 -0.002992 8 C -0.037179 -0.030798 0.371084 0.000002 0.000275 -0.000105 9 C 0.000079 0.000015 0.000002 0.369110 -0.036207 -0.032942 10 C -0.008293 -0.002628 -0.000169 -0.051037 0.372227 0.361976 11 C 0.007002 -0.008638 0.000337 0.000251 0.006050 -0.012144 12 Cl -0.000134 0.000264 0.000004 0.000374 0.000168 0.005532 13 H 0.000000 0.000000 0.000000 -0.010155 -0.000163 -0.000141 14 H -0.000175 -0.000147 -0.009245 0.000000 0.000000 0.000000 15 H 0.000690 -0.000080 -0.000175 0.000000 -0.000017 -0.000003 16 H -0.000079 0.000030 -0.000147 0.000000 -0.000003 0.000005 17 H -0.000017 -0.000003 0.000000 -0.000163 0.000195 -0.000046 18 H -0.000003 0.000005 0.000000 -0.000141 -0.000046 0.000059 19 H 0.634303 -0.043007 0.002863 -0.000004 0.006631 -0.000509 20 H -0.043007 0.645206 -0.006274 0.000003 -0.000890 0.003978 21 H 0.002863 -0.006274 0.637135 0.000000 -0.000002 0.000004 22 H -0.000004 0.000003 0.000000 0.645271 0.001170 -0.004333 23 H 0.006631 -0.000890 -0.000002 0.001170 0.634239 -0.042674 24 H -0.000509 0.003978 0.000004 -0.004333 -0.042674 0.639414 25 H 0.000171 0.000939 -0.000160 0.000007 -0.000067 0.000417 25 1 C -0.000193 2 C 0.006899 3 C -0.006810 4 C -0.025683 5 C -0.025683 6 C 0.001225 7 C -0.006815 8 C 0.006903 9 C -0.000193 10 C 0.001225 11 C 0.387546 12 Cl -0.046180 13 H 0.000007 14 H -0.000160 15 H 0.000170 16 H 0.000938 17 H -0.000067 18 H 0.000417 19 H 0.000171 20 H 0.000939 21 H -0.000160 22 H 0.000007 23 H -0.000067 24 H 0.000417 25 H 0.551847 Mulliken atomic charges: 1 1 C -0.069799 2 C -0.088909 3 C -0.202050 4 C 0.051552 5 C 0.051551 6 C -0.206799 7 C -0.202024 8 C -0.088934 9 C -0.069854 10 C -0.206782 11 C -0.236791 12 Cl -0.056465 13 H 0.074764 14 H 0.081789 15 H 0.111107 16 H 0.101470 17 H 0.106704 18 H 0.110170 19 H 0.111096 20 H 0.101451 21 H 0.081779 22 H 0.074755 23 H 0.106744 24 H 0.110175 25 H 0.153300 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004966 2 C -0.007120 3 C 0.010527 4 C 0.051552 5 C 0.051551 6 C 0.010075 7 C 0.010522 8 C -0.007155 9 C 0.004900 10 C 0.010138 11 C -0.083492 12 Cl -0.056465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1956.0479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7399 Y= 0.0013 Z= -1.3701 Tot= 2.2146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0456 YY= -73.9935 ZZ= -81.2090 XY= -0.0022 XZ= 3.3405 YZ= 0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2962 YY= 3.7558 ZZ= -3.4596 XY= -0.0022 XZ= 3.3405 YZ= 0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1293 YYY= 0.0080 ZZZ= 3.9994 XYY= -0.4042 XXY= 0.0029 XXZ= 2.2703 XZZ= 4.4681 YZZ= -0.0056 YYZ= -0.7513 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.0125 YYYY= -621.2370 ZZZZ= -569.0243 XXXY= -0.0024 XXXZ= 12.8707 YYYX= 0.0001 YYYZ= -0.0083 ZZZX= -13.4710 ZZZY= 0.0161 XXYY= -329.0348 XXZZ= -344.9030 YYZZ= -194.6210 XXYZ= 0.0164 YYXZ= 2.5259 ZZXY= 0.0137 N-N= 8.252587266129D+02 E-N=-3.732298428579D+03 KE= 8.817804333302D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017116181 -0.004676356 -0.010634732 2 6 -0.015645628 -0.007439731 0.002294387 3 6 -0.003787752 -0.013292839 -0.002666727 4 6 -0.005144070 0.000026624 -0.002858983 5 6 -0.005033017 -0.000080007 -0.002926560 6 6 0.004271912 -0.014080031 -0.000016731 7 6 -0.003808341 0.013488501 -0.002558045 8 6 -0.015787592 0.007438025 0.002371358 9 6 0.017183549 0.004799180 -0.010589309 10 6 0.004292590 0.013987152 0.000230793 11 6 0.007404292 -0.000003771 0.003700228 12 17 -0.003405828 -0.000102807 0.025921581 13 1 -0.002449046 0.005303445 -0.000096553 14 1 0.001467636 0.005287923 -0.000650276 15 1 0.003377532 0.001166136 0.006101295 16 1 -0.000538501 0.006477870 -0.003082127 17 1 -0.002379690 0.003251773 0.007174579 18 1 -0.000254225 0.005296759 -0.004958774 19 1 0.003375606 -0.001217624 0.006117654 20 1 -0.000558776 -0.006519447 -0.003189957 21 1 0.001557236 -0.005322664 -0.000702535 22 1 -0.002513749 -0.005314808 -0.000142161 23 1 -0.002391199 -0.003258537 0.007087270 24 1 -0.000260335 -0.005252091 -0.005031800 25 1 0.003911220 0.000037328 -0.010893873 ------------------------------------------------------------------- Cartesian Forces: Max 0.025921581 RMS 0.007151503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017505411 RMS 0.006202272 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00862 0.00918 0.01085 0.01237 0.01570 Eigenvalues --- 0.01594 0.01868 0.01913 0.02023 0.02101 Eigenvalues --- 0.02638 0.02956 0.03276 0.03858 0.04242 Eigenvalues --- 0.04387 0.04469 0.05606 0.05855 0.05907 Eigenvalues --- 0.05921 0.06952 0.09540 0.09549 0.09711 Eigenvalues --- 0.09754 0.09791 0.09914 0.10116 0.10234 Eigenvalues --- 0.11211 0.11340 0.14783 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.17666 0.18090 0.19005 Eigenvalues --- 0.21678 0.21687 0.22009 0.23116 0.27603 Eigenvalues --- 0.29468 0.29819 0.30470 0.31009 0.31575 Eigenvalues --- 0.32268 0.32285 0.32303 0.32305 0.32317 Eigenvalues --- 0.32321 0.32405 0.32440 0.32457 0.33107 Eigenvalues --- 0.33170 0.33419 0.34004 0.34159 0.34170 Eigenvalues --- 0.34282 0.34299 0.56171 0.56919 RFO step: Lambda=-3.44551893D-02 EMin= 8.61533199D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.09590982 RMS(Int)= 0.00587255 Iteration 2 RMS(Cart)= 0.00624698 RMS(Int)= 0.00080319 Iteration 3 RMS(Cart)= 0.00003484 RMS(Int)= 0.00080289 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80725 0.01675 0.00000 0.03706 0.03708 2.84433 R2 2.51071 0.00686 0.00000 0.00410 0.00414 2.51484 R3 2.07044 -0.00480 0.00000 -0.01227 -0.01227 2.05817 R4 2.81250 0.01260 0.00000 0.03568 0.03535 2.84785 R5 2.51430 0.00357 0.00000 0.00874 0.00812 2.52242 R6 2.06828 -0.00411 0.00000 -0.01046 -0.01046 2.05782 R7 2.85188 0.01451 0.00000 0.03723 0.03752 2.88940 R8 2.10260 -0.00635 0.00000 -0.01709 -0.01709 2.08551 R9 2.10016 -0.00716 0.00000 -0.01919 -0.01919 2.08097 R10 2.86655 -0.00034 0.00000 0.00595 0.00365 2.87020 R11 2.84109 0.01492 0.00000 0.04607 0.04605 2.88715 R12 2.85647 0.00954 0.00000 0.02589 0.02732 2.88379 R13 2.85154 0.01461 0.00000 0.03750 0.03779 2.88932 R14 2.84129 0.01488 0.00000 0.04596 0.04595 2.88724 R15 2.85638 0.00955 0.00000 0.02593 0.02737 2.88374 R16 2.10355 -0.00743 0.00000 -0.02001 -0.02001 2.08355 R17 2.10289 -0.00718 0.00000 -0.01932 -0.01932 2.08357 R18 2.81233 0.01264 0.00000 0.03578 0.03545 2.84778 R19 2.10268 -0.00638 0.00000 -0.01716 -0.01716 2.08552 R20 2.10046 -0.00725 0.00000 -0.01943 -0.01943 2.08104 R21 2.06857 -0.00420 0.00000 -0.01072 -0.01072 2.05786 R22 2.80742 0.01670 0.00000 0.03693 0.03695 2.84437 R23 2.07063 -0.00486 0.00000 -0.01243 -0.01243 2.05820 R24 2.10325 -0.00735 0.00000 -0.01979 -0.01979 2.08346 R25 2.10294 -0.00720 0.00000 -0.01936 -0.01936 2.08357 R26 3.36714 0.00995 0.00000 0.03082 0.03082 3.39796 R27 2.07324 -0.01011 0.00000 -0.02598 -0.02598 2.04726 A1 2.17070 -0.00345 0.00000 -0.01320 -0.01381 2.15689 A2 2.00737 0.00516 0.00000 0.02363 0.02389 2.03126 A3 2.10509 -0.00171 0.00000 -0.01033 -0.01007 2.09502 A4 2.14062 -0.00414 0.00000 -0.00949 -0.00997 2.13066 A5 2.02578 0.00588 0.00000 0.02359 0.02383 2.04961 A6 2.11653 -0.00174 0.00000 -0.01410 -0.01386 2.10266 A7 1.96365 0.00825 0.00000 0.02631 0.02682 1.99048 A8 1.89189 -0.00089 0.00000 0.00034 0.00040 1.89228 A9 1.93417 -0.00275 0.00000 -0.00238 -0.00274 1.93143 A10 1.92599 -0.00510 0.00000 -0.02807 -0.02814 1.89785 A11 1.90793 -0.00133 0.00000 0.00218 0.00178 1.90970 A12 1.83596 0.00126 0.00000 -0.00070 -0.00071 1.83525 A13 2.06049 -0.00315 0.00000 -0.00773 -0.00800 2.05248 A14 1.97874 0.00266 0.00000 -0.00116 -0.00175 1.97698 A15 2.03874 -0.00994 0.00000 -0.04949 -0.04958 1.98917 A16 2.08908 -0.00096 0.00000 -0.01363 -0.01368 2.07539 A17 2.07811 0.00846 0.00000 0.07171 0.07209 2.15020 A18 2.06043 -0.00315 0.00000 -0.00769 -0.00796 2.05247 A19 2.08884 -0.00094 0.00000 -0.01353 -0.01358 2.07526 A20 1.97884 0.00264 0.00000 -0.00124 -0.00183 1.97701 A21 2.03868 -0.00994 0.00000 -0.04946 -0.04955 1.98913 A22 2.07828 0.00847 0.00000 0.07167 0.07204 2.15032 A23 1.98567 0.00537 0.00000 0.04473 0.04325 2.02892 A24 1.88939 -0.00264 0.00000 -0.02608 -0.02512 1.86428 A25 1.92065 0.00101 0.00000 0.01543 0.01409 1.93473 A26 1.92994 -0.00545 0.00000 -0.05223 -0.05169 1.87825 A27 1.89683 0.00053 0.00000 0.01664 0.01563 1.91246 A28 1.83549 0.00083 0.00000 -0.00221 -0.00205 1.83344 A29 1.96379 0.00821 0.00000 0.02622 0.02672 1.99051 A30 1.92609 -0.00510 0.00000 -0.02806 -0.02813 1.89796 A31 1.90763 -0.00130 0.00000 0.00237 0.00196 1.90959 A32 1.89195 -0.00088 0.00000 0.00034 0.00040 1.89235 A33 1.93413 -0.00275 0.00000 -0.00241 -0.00277 1.93136 A34 1.83600 0.00125 0.00000 -0.00077 -0.00078 1.83522 A35 2.14071 -0.00416 0.00000 -0.00953 -0.01001 2.13071 A36 2.11637 -0.00172 0.00000 -0.01402 -0.01378 2.10259 A37 2.02583 0.00587 0.00000 0.02354 0.02379 2.04962 A38 2.17087 -0.00346 0.00000 -0.01329 -0.01390 2.15697 A39 2.10487 -0.00169 0.00000 -0.01018 -0.00993 2.09495 A40 2.00742 0.00515 0.00000 0.02357 0.02383 2.03125 A41 1.98558 0.00539 0.00000 0.04480 0.04332 2.02890 A42 1.92996 -0.00546 0.00000 -0.05226 -0.05172 1.87823 A43 1.89669 0.00053 0.00000 0.01673 0.01571 1.91240 A44 1.88946 -0.00265 0.00000 -0.02611 -0.02515 1.86431 A45 1.92048 0.00101 0.00000 0.01548 0.01414 1.93461 A46 1.83585 0.00082 0.00000 -0.00235 -0.00219 1.83365 A47 2.04812 0.01751 0.00000 0.11281 0.10978 2.15790 A48 2.14589 -0.00343 0.00000 -0.05070 -0.05138 2.09451 A49 2.04801 0.01750 0.00000 0.11285 0.10983 2.15785 A50 2.14579 -0.00342 0.00000 -0.05065 -0.05133 2.09446 A51 1.90181 -0.01527 0.00000 -0.07013 -0.06741 1.83440 D1 -0.29438 0.00373 0.00000 0.06674 0.06742 -0.22696 D2 1.85840 -0.00159 0.00000 0.01060 0.01080 1.86920 D3 -2.42761 -0.00153 0.00000 0.00177 0.00177 -2.42583 D4 2.85527 0.00371 0.00000 0.05210 0.05249 2.90776 D5 -1.27514 -0.00161 0.00000 -0.00404 -0.00413 -1.27927 D6 0.72204 -0.00154 0.00000 -0.01287 -0.01315 0.70889 D7 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D8 -3.13331 -0.00004 0.00000 -0.01549 -0.01552 3.13436 D9 3.13323 0.00005 0.00000 0.01553 0.01556 -3.13439 D10 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D11 0.51499 -0.00129 0.00000 -0.01683 -0.01668 0.49832 D12 -1.61979 0.00039 0.00000 0.00121 0.00118 -1.61860 D13 2.65700 0.00088 0.00000 0.00315 0.00330 2.66030 D14 -2.65075 -0.00145 0.00000 -0.01710 -0.01701 -2.66776 D15 1.49766 0.00022 0.00000 0.00094 0.00085 1.49851 D16 -0.50874 0.00071 0.00000 0.00289 0.00296 -0.50577 D17 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D18 3.11598 -0.00007 0.00000 0.00031 0.00024 3.11622 D19 -3.11622 0.00008 0.00000 -0.00025 -0.00018 -3.11640 D20 -0.00024 0.00001 0.00000 0.00007 0.00007 -0.00016 D21 -0.48923 0.00069 0.00000 0.01480 0.01463 -0.47460 D22 -3.06080 0.00331 0.00000 0.05645 0.05630 -3.00451 D23 0.70498 -0.00169 0.00000 -0.00144 -0.00088 0.70410 D24 1.62618 0.00158 0.00000 0.01334 0.01306 1.63924 D25 -0.94540 0.00420 0.00000 0.05499 0.05472 -0.89067 D26 2.82039 -0.00081 0.00000 -0.00289 -0.00246 2.81793 D27 -2.64592 -0.00053 0.00000 -0.00203 -0.00232 -2.64824 D28 1.06570 0.00209 0.00000 0.03962 0.03934 1.10504 D29 -1.45170 -0.00292 0.00000 -0.01827 -0.01784 -1.46954 D30 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D31 -2.53445 0.00166 0.00000 0.03993 0.03985 -2.49460 D32 2.53481 -0.00167 0.00000 -0.04006 -0.03997 2.49484 D33 0.00033 -0.00001 0.00000 -0.00013 -0.00012 0.00020 D34 2.84042 -0.00642 0.00000 -0.10288 -0.10356 2.73686 D35 0.70991 -0.00272 0.00000 -0.06150 -0.06166 0.64824 D36 -1.29645 -0.00103 0.00000 -0.03976 -0.03984 -1.33629 D37 0.27907 -0.00300 0.00000 -0.06268 -0.06340 0.21567 D38 -1.85145 0.00071 0.00000 -0.02130 -0.02150 -1.87295 D39 2.42538 0.00240 0.00000 0.00044 0.00032 2.42571 D40 -0.94065 -0.00849 0.00000 -0.09135 -0.09083 -1.03148 D41 -3.07116 -0.00478 0.00000 -0.04997 -0.04893 -3.12010 D42 1.20567 -0.00309 0.00000 -0.02823 -0.02711 1.17856 D43 2.51540 -0.01333 0.00000 -0.09805 -0.10112 2.41428 D44 0.06375 -0.00621 0.00000 -0.06279 -0.06179 0.00197 D45 0.03466 -0.01597 0.00000 -0.12915 -0.13135 -0.09669 D46 -2.41699 -0.00885 0.00000 -0.09390 -0.09201 -2.50900 D47 0.48921 -0.00070 0.00000 -0.01484 -0.01467 0.47454 D48 -1.62644 -0.00158 0.00000 -0.01331 -0.01303 -1.63947 D49 2.64572 0.00053 0.00000 0.00202 0.00231 2.64803 D50 3.06040 -0.00330 0.00000 -0.05632 -0.05616 3.00423 D51 0.94475 -0.00419 0.00000 -0.05480 -0.05453 0.89022 D52 -1.06628 -0.00208 0.00000 -0.03946 -0.03919 -1.10546 D53 -0.70502 0.00169 0.00000 0.00141 0.00086 -0.70416 D54 -2.82068 0.00081 0.00000 0.00293 0.00250 -2.81818 D55 1.45149 0.00291 0.00000 0.01827 0.01784 1.46932 D56 -0.27946 0.00300 0.00000 0.06282 0.06353 -0.21593 D57 1.85109 -0.00070 0.00000 0.02143 0.02162 1.87271 D58 -2.42539 -0.00240 0.00000 -0.00045 -0.00034 -2.42573 D59 -2.84049 0.00642 0.00000 0.10286 0.10354 -2.73695 D60 -0.70994 0.00272 0.00000 0.06147 0.06163 -0.64831 D61 1.29677 0.00101 0.00000 0.03959 0.03967 1.33644 D62 0.94030 0.00849 0.00000 0.09144 0.09093 1.03123 D63 3.07085 0.00479 0.00000 0.05005 0.04902 3.11986 D64 -1.20563 0.00308 0.00000 0.02817 0.02706 -1.17858 D65 -2.51525 0.01333 0.00000 0.09800 0.10107 -2.41418 D66 -0.06392 0.00622 0.00000 0.06290 0.06189 -0.00203 D67 -0.03415 0.01596 0.00000 0.12893 0.13113 0.09698 D68 2.41717 0.00884 0.00000 0.09384 0.09196 2.50913 D69 -0.51505 0.00130 0.00000 0.01692 0.01676 -0.49829 D70 2.65092 0.00146 0.00000 0.01709 0.01701 2.66793 D71 1.61999 -0.00038 0.00000 -0.00117 -0.00114 1.61885 D72 -1.49723 -0.00022 0.00000 -0.00099 -0.00090 -1.49812 D73 -2.65674 -0.00088 0.00000 -0.00321 -0.00335 -2.66009 D74 0.50923 -0.00072 0.00000 -0.00303 -0.00311 0.50612 D75 0.29437 -0.00373 0.00000 -0.06675 -0.06743 0.22693 D76 -1.85842 0.00159 0.00000 -0.01060 -0.01080 -1.86921 D77 2.42722 0.00154 0.00000 -0.00162 -0.00162 2.42560 D78 -2.85498 -0.00371 0.00000 -0.05220 -0.05260 -2.90758 D79 1.27542 0.00160 0.00000 0.00395 0.00404 1.27946 D80 -0.72213 0.00155 0.00000 0.01294 0.01322 -0.70891 Item Value Threshold Converged? Maximum Force 0.017505 0.000450 NO RMS Force 0.006202 0.000300 NO Maximum Displacement 0.706233 0.001800 NO RMS Displacement 0.096984 0.001200 NO Predicted change in Energy=-2.197204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168756 -0.668231 -0.635429 2 6 0 -4.854083 -0.672172 0.035079 3 6 0 -3.618496 -1.471422 -0.289926 4 6 0 -2.308978 -0.764522 0.061225 5 6 0 -2.308837 0.754311 0.066988 6 6 0 -1.070401 -1.501343 -0.445955 7 6 0 -3.618206 1.464067 -0.278737 8 6 0 -4.853922 0.662625 0.040145 9 6 0 0.168864 0.662557 -0.630560 10 6 0 -1.070092 1.494573 -0.434893 11 6 0 -2.347881 -0.010100 1.387164 12 17 0 -0.998604 -0.014638 2.575722 13 1 0 1.101416 -1.212956 -0.775552 14 1 0 -5.768028 -1.225121 0.246650 15 1 0 -3.622013 -1.694910 -1.370656 16 1 0 -3.649093 -2.453549 0.207197 17 1 0 -1.318301 -1.932645 -1.429915 18 1 0 -0.864813 -2.368565 0.203150 19 1 0 -3.621724 1.696021 -1.357688 20 1 0 -3.648599 2.442321 0.226058 21 1 0 -5.767823 1.214120 0.255772 22 1 0 1.101682 1.208080 -0.766588 23 1 0 -1.317985 1.933122 -1.415595 24 1 0 -0.864171 2.356812 0.220715 25 1 0 -3.251069 -0.012234 1.985425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.067397 0.000000 3 C 3.886871 1.507018 0.000000 4 C 2.575610 2.546914 1.529003 0.000000 5 C 2.942020 2.917902 2.607006 1.518844 0.000000 6 C 1.505153 3.903225 2.553043 1.527812 2.623891 7 C 4.360620 2.487849 2.935511 2.606964 1.528963 8 C 5.239740 1.334807 2.487847 2.917865 2.546878 9 C 1.330797 5.239711 4.360504 2.941908 2.575654 10 C 2.500536 4.385687 3.913119 2.623830 1.527862 11 C 3.295069 2.923615 2.561748 1.526034 1.526012 12 Cl 3.478708 4.663898 4.147046 2.932934 2.932872 13 H 1.089135 6.034695 4.751864 3.540067 4.026144 14 H 6.027736 1.088949 2.229140 3.494504 3.989541 15 H 3.995568 2.130746 1.103602 2.154058 3.128887 16 H 4.298063 2.157528 1.101199 2.161024 3.479412 17 H 2.107437 4.029486 2.608294 2.137627 3.231348 18 H 2.159309 4.338233 2.937815 2.163032 3.443268 19 H 4.525383 3.011121 3.342577 3.129040 2.154111 20 H 4.998989 3.345106 3.947725 3.479310 2.160936 21 H 6.291301 2.107541 3.482748 3.989547 3.494518 22 H 2.099547 6.296758 5.448579 4.026045 3.540112 23 H 3.096142 4.625582 4.260329 3.231153 2.137624 24 H 3.309201 5.012845 4.743674 3.443201 2.163031 25 H 4.358258 2.609411 2.727903 2.270687 2.270637 6 7 8 9 10 6 C 0.000000 7 C 3.913174 0.000000 8 C 4.385668 1.506980 0.000000 9 C 2.500463 3.886913 5.067369 0.000000 10 C 2.995936 2.553077 3.903225 1.505174 0.000000 11 C 2.686277 2.561663 2.923570 3.295100 2.686387 12 Cl 3.368380 4.146905 4.663831 3.478767 3.368476 13 H 2.215534 5.448679 6.296763 2.099577 3.487435 14 H 4.756438 3.482744 2.107563 6.291225 5.471000 15 H 2.720894 3.342371 3.010969 4.525057 4.190556 16 H 2.825413 3.947759 3.345155 4.998875 4.759327 17 H 1.102567 4.260567 4.625702 3.096079 3.577359 18 H 1.102578 4.743675 5.012751 3.309269 3.920851 19 H 4.190900 1.103608 2.130764 3.995663 2.720838 20 H 4.759327 1.101236 2.157471 4.298184 2.825559 21 H 5.471009 2.229132 1.088971 6.027775 4.756507 22 H 3.487366 4.751933 6.034696 1.089150 2.215559 23 H 3.577296 2.608347 4.029416 2.107448 1.102522 24 H 3.920758 2.937883 4.338317 2.159243 1.102580 25 H 3.589481 2.727762 2.609346 4.358287 3.589578 11 12 13 14 15 11 C 0.000000 12 Cl 1.798121 0.000000 13 H 4.245215 4.132443 0.000000 14 H 3.804531 5.444011 6.945093 0.000000 15 H 3.473840 5.027872 4.785104 2.727959 0.000000 16 H 3.009305 4.310834 5.007215 2.449587 1.750968 17 H 3.562604 4.452650 2.607907 4.807445 2.316704 18 H 3.027166 3.344843 2.481804 5.034965 3.245432 19 H 3.473865 5.027806 5.577552 3.964037 3.390956 20 H 3.009053 4.310457 6.076752 4.235863 4.434736 21 H 3.804572 5.444030 7.358042 2.439259 3.963865 22 H 4.245244 4.132466 2.421052 7.357992 5.577235 23 H 3.562619 4.452683 4.020070 5.704423 4.298044 24 H 3.027255 3.344833 4.195155 6.072787 5.153117 25 H 1.083361 2.328531 5.292339 3.290823 3.772569 16 17 18 19 20 16 H 0.000000 17 H 2.895525 0.000000 18 H 2.785579 1.750023 0.000000 19 H 4.434923 4.298627 5.153410 0.000000 20 H 4.895906 5.226171 5.558292 1.750982 0.000000 21 H 4.235939 5.704553 6.072719 2.727861 2.449586 22 H 6.076648 4.020010 4.195222 4.785191 5.007382 23 H 5.225936 3.865794 4.618465 2.316632 2.895871 24 H 5.558377 4.618470 4.725410 3.245320 2.785746 25 H 3.046397 4.368996 3.797765 3.772523 3.046021 21 22 23 24 25 21 H 0.000000 22 H 6.945169 0.000000 23 H 4.807441 2.608005 0.000000 24 H 5.035155 2.481719 1.750134 0.000000 25 H 3.290850 5.292371 4.369000 3.797877 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123217 1.285913 0.665188 2 6 0 2.758432 -0.073503 0.667454 3 6 0 1.579228 0.416620 1.467681 4 6 0 0.234155 0.252619 0.759350 5 6 0 0.234179 0.252257 -0.759494 6 6 0 -0.922750 0.923796 1.497796 7 6 0 1.579251 0.415873 -1.467830 8 6 0 2.758416 -0.073818 -0.667353 9 6 0 -2.123155 1.285772 -0.665608 10 6 0 -0.922690 0.923388 -1.498140 11 6 0 0.089602 -1.063284 0.000217 12 17 0 -1.411226 -2.053615 0.000332 13 1 0 -3.027843 1.551891 1.210276 14 1 0 3.633937 -0.411500 1.219776 15 1 0 1.732184 1.485667 1.695016 16 1 0 1.540089 -0.083392 2.448036 17 1 0 -0.541293 1.862444 1.932634 18 1 0 -1.216767 0.306365 2.362672 19 1 0 1.732249 1.484754 -1.695940 20 1 0 1.540089 -0.084836 -2.447870 21 1 0 3.634016 -0.411953 -1.219483 22 1 0 -3.027815 1.551540 -1.210776 23 1 0 -0.541140 1.861861 -1.933160 24 1 0 -1.216843 0.305628 -2.362738 25 1 0 0.901271 -1.780825 0.000349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1778542 0.7363297 0.6749445 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 807.1389058489 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628231. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.149147833 A.U. after 15 cycles Convg = 0.6466D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103712 -0.001766407 0.004271034 2 6 -0.001459026 -0.001882583 -0.001239700 3 6 -0.002452339 -0.004440704 -0.001658972 4 6 -0.004816334 0.000392940 0.004057865 5 6 -0.004782324 -0.000445992 0.004013176 6 6 0.000738165 -0.002647992 0.001611511 7 6 -0.002451839 0.004503727 -0.001613708 8 6 -0.001499617 0.001883101 -0.001230483 9 6 0.000126245 0.001742053 0.004291149 10 6 0.000739884 0.002601282 0.001687056 11 6 0.017902141 0.000025825 -0.005641874 12 17 0.002845609 0.000010018 -0.003636578 13 1 -0.000976874 0.000544531 -0.000975587 14 1 0.000507425 0.000907280 -0.000171966 15 1 0.000816079 0.000058061 0.001093025 16 1 -0.000330905 0.001707631 0.000079929 17 1 -0.002026660 -0.000812032 0.001773074 18 1 0.000910110 0.002611311 -0.000578040 19 1 0.000817992 -0.000073977 0.001095360 20 1 -0.000333909 -0.001721453 0.000052215 21 1 0.000522885 -0.000908098 -0.000173453 22 1 -0.000988219 -0.000536974 -0.000984395 23 1 -0.002028843 0.000818614 0.001765031 24 1 0.000904175 -0.002596388 -0.000614061 25 1 -0.002787532 0.000026227 -0.007271607 ------------------------------------------------------------------- Cartesian Forces: Max 0.017902141 RMS 0.003047596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009130879 RMS 0.002488313 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-2.20D-02 R= 4.94D-01 Trust test= 4.94D-01 RLast= 5.16D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.00913 0.01072 0.01220 0.01551 Eigenvalues --- 0.01593 0.01849 0.01903 0.02003 0.02090 Eigenvalues --- 0.02858 0.02863 0.03183 0.03786 0.04095 Eigenvalues --- 0.04387 0.04387 0.05690 0.05886 0.05891 Eigenvalues --- 0.05915 0.08107 0.09487 0.09703 0.09740 Eigenvalues --- 0.09905 0.09996 0.10259 0.10329 0.10545 Eigenvalues --- 0.11543 0.11557 0.15629 0.15993 0.15994 Eigenvalues --- 0.16000 0.16151 0.17561 0.17936 0.20308 Eigenvalues --- 0.21074 0.21764 0.22011 0.25257 0.27582 Eigenvalues --- 0.29484 0.29739 0.30533 0.30683 0.31781 Eigenvalues --- 0.32102 0.32275 0.32300 0.32304 0.32319 Eigenvalues --- 0.32332 0.32420 0.32451 0.32460 0.33034 Eigenvalues --- 0.33248 0.33910 0.34123 0.34165 0.34258 Eigenvalues --- 0.34293 0.34597 0.56203 0.56971 RFO step: Lambda=-3.09497151D-03 EMin= 8.75854609D-03 Quartic linear search produced a step of -0.21004. Iteration 1 RMS(Cart)= 0.03370422 RMS(Int)= 0.00052937 Iteration 2 RMS(Cart)= 0.00066182 RMS(Int)= 0.00021385 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84433 -0.00031 -0.00779 0.01219 0.00435 2.84868 R2 2.51484 0.00270 -0.00087 0.00658 0.00562 2.52046 R3 2.05817 -0.00098 0.00258 -0.00593 -0.00336 2.05481 R4 2.84785 0.00086 -0.00743 0.01215 0.00480 2.85265 R5 2.52242 0.00170 -0.00171 0.00430 0.00274 2.52516 R6 2.05782 -0.00092 0.00220 -0.00525 -0.00305 2.05477 R7 2.88940 0.00385 -0.00788 0.02123 0.01329 2.90268 R8 2.08551 -0.00108 0.00359 -0.00773 -0.00414 2.08137 R9 2.08097 -0.00148 0.00403 -0.00932 -0.00529 2.07568 R10 2.87020 0.00327 -0.00077 0.01471 0.01407 2.88427 R11 2.88715 -0.00335 -0.00967 0.00401 -0.00562 2.88153 R12 2.88379 -0.00859 -0.00574 -0.01713 -0.02295 2.86084 R13 2.88932 0.00387 -0.00794 0.02136 0.01336 2.90268 R14 2.88724 -0.00336 -0.00965 0.00393 -0.00567 2.88157 R15 2.88374 -0.00859 -0.00575 -0.01709 -0.02293 2.86082 R16 2.08355 -0.00082 0.00420 -0.00797 -0.00377 2.07978 R17 2.08357 -0.00222 0.00406 -0.01116 -0.00710 2.07647 R18 2.84778 0.00088 -0.00745 0.01222 0.00485 2.85263 R19 2.08552 -0.00108 0.00360 -0.00776 -0.00416 2.08136 R20 2.08104 -0.00150 0.00408 -0.00943 -0.00535 2.07568 R21 2.05786 -0.00094 0.00225 -0.00535 -0.00310 2.05475 R22 2.84437 -0.00031 -0.00776 0.01213 0.00432 2.84868 R23 2.05820 -0.00099 0.00261 -0.00600 -0.00339 2.05480 R24 2.08346 -0.00079 0.00416 -0.00785 -0.00370 2.07977 R25 2.08357 -0.00222 0.00407 -0.01118 -0.00711 2.07646 R26 3.39796 -0.00027 -0.00647 0.00839 0.00191 3.39987 R27 2.04726 -0.00169 0.00546 -0.01168 -0.00622 2.04103 A1 2.15689 0.00151 0.00290 0.00331 0.00628 2.16317 A2 2.03126 -0.00069 -0.00502 0.00355 -0.00158 2.02968 A3 2.09502 -0.00082 0.00211 -0.00676 -0.00475 2.09027 A4 2.13066 0.00033 0.00209 0.00306 0.00500 2.13566 A5 2.04961 0.00035 -0.00500 0.00648 0.00150 2.05111 A6 2.10266 -0.00068 0.00291 -0.00922 -0.00628 2.09638 A7 1.99048 0.00081 -0.00563 0.01708 0.01101 2.00149 A8 1.89228 -0.00005 -0.00008 -0.00224 -0.00216 1.89012 A9 1.93143 -0.00025 0.00058 -0.00236 -0.00170 1.92973 A10 1.89785 -0.00119 0.00591 -0.01805 -0.01210 1.88575 A11 1.90970 0.00028 -0.00037 0.00256 0.00242 1.91212 A12 1.83525 0.00034 0.00015 0.00129 0.00140 1.83665 A13 2.05248 -0.00051 0.00168 -0.00050 0.00107 2.05355 A14 1.97698 -0.00041 0.00037 0.00663 0.00699 1.98397 A15 1.98917 0.00913 0.01041 0.01882 0.02917 2.01834 A16 2.07539 0.00187 0.00287 0.00331 0.00620 2.08159 A17 2.15020 -0.00851 -0.01514 -0.02880 -0.04367 2.10652 A18 2.05247 -0.00051 0.00167 -0.00048 0.00108 2.05355 A19 2.07526 0.00188 0.00285 0.00342 0.00628 2.08154 A20 1.97701 -0.00042 0.00038 0.00659 0.00696 1.98397 A21 1.98913 0.00913 0.01041 0.01884 0.02919 2.01832 A22 2.15032 -0.00851 -0.01513 -0.02886 -0.04372 2.10660 A23 2.02892 -0.00327 -0.00908 -0.00494 -0.01366 2.01527 A24 1.86428 0.00373 0.00528 0.01885 0.02396 1.88823 A25 1.93473 -0.00083 -0.00296 -0.00715 -0.00998 1.92475 A26 1.87825 -0.00126 0.01086 -0.01558 -0.00482 1.87344 A27 1.91246 0.00221 -0.00328 0.00608 0.00284 1.91530 A28 1.83344 -0.00030 0.00043 0.00361 0.00406 1.83750 A29 1.99051 0.00080 -0.00561 0.01703 0.01099 2.00150 A30 1.89796 -0.00119 0.00591 -0.01809 -0.01214 1.88582 A31 1.90959 0.00029 -0.00041 0.00268 0.00249 1.91209 A32 1.89235 -0.00005 -0.00008 -0.00227 -0.00219 1.89016 A33 1.93136 -0.00025 0.00058 -0.00233 -0.00167 1.92968 A34 1.83522 0.00034 0.00016 0.00128 0.00140 1.83662 A35 2.13071 0.00033 0.00210 0.00303 0.00498 2.13568 A36 2.10259 -0.00067 0.00289 -0.00916 -0.00624 2.09636 A37 2.04962 0.00035 -0.00500 0.00646 0.00149 2.05111 A38 2.15697 0.00151 0.00292 0.00324 0.00624 2.16320 A39 2.09495 -0.00081 0.00208 -0.00667 -0.00469 2.09026 A40 2.03125 -0.00069 -0.00501 0.00353 -0.00159 2.02966 A41 2.02890 -0.00327 -0.00910 -0.00492 -0.01364 2.01526 A42 1.87823 -0.00126 0.01086 -0.01560 -0.00483 1.87341 A43 1.91240 0.00221 -0.00330 0.00615 0.00290 1.91529 A44 1.86431 0.00373 0.00528 0.01882 0.02393 1.88824 A45 1.93461 -0.00082 -0.00297 -0.00707 -0.00991 1.92470 A46 1.83365 -0.00031 0.00046 0.00345 0.00393 1.83759 A47 2.15790 -0.00022 -0.02306 0.01705 -0.00499 2.15292 A48 2.09451 -0.00713 0.01079 -0.03522 -0.02456 2.06995 A49 2.15785 -0.00022 -0.02307 0.01710 -0.00495 2.15290 A50 2.09446 -0.00712 0.01078 -0.03518 -0.02453 2.06993 A51 1.83440 0.00690 0.01416 0.01612 0.02967 1.86407 D1 -0.22696 0.00079 -0.01416 0.00906 -0.00512 -0.23207 D2 1.86920 -0.00013 -0.00227 -0.00003 -0.00231 1.86688 D3 -2.42583 0.00116 -0.00037 0.01105 0.01063 -2.41520 D4 2.90776 0.00084 -0.01103 0.02547 0.01447 2.92223 D5 -1.27927 -0.00008 0.00087 0.01638 0.01727 -1.26200 D6 0.70889 0.00121 0.00276 0.02746 0.03022 0.73910 D7 0.00009 0.00000 0.00001 -0.00005 -0.00004 0.00005 D8 3.13436 0.00005 0.00326 0.01712 0.02033 -3.12850 D9 -3.13439 -0.00005 -0.00327 -0.01707 -0.02029 3.12851 D10 -0.00012 0.00000 -0.00001 0.00010 0.00009 -0.00004 D11 0.49832 -0.00117 0.00350 -0.04152 -0.03824 0.46007 D12 -1.61860 -0.00014 -0.00025 -0.02810 -0.02844 -1.64705 D13 2.66030 -0.00038 -0.00069 -0.02710 -0.02798 2.63232 D14 -2.66776 -0.00079 0.00357 -0.02635 -0.02286 -2.69062 D15 1.49851 0.00024 -0.00018 -0.01293 -0.01306 1.48544 D16 -0.50577 -0.00001 -0.00062 -0.01193 -0.01260 -0.51837 D17 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D18 3.11622 0.00041 -0.00005 0.01593 0.01596 3.13218 D19 -3.11640 -0.00041 0.00004 -0.01585 -0.01589 -3.13229 D20 -0.00016 0.00000 -0.00002 0.00009 0.00008 -0.00009 D21 -0.47460 0.00135 -0.00307 0.04033 0.03737 -0.43723 D22 -3.00451 -0.00076 -0.01182 0.02476 0.01298 -2.99153 D23 0.70410 0.00196 0.00019 0.04004 0.03997 0.74407 D24 1.63924 0.00095 -0.00274 0.03572 0.03306 1.67230 D25 -0.89067 -0.00116 -0.01149 0.02016 0.00868 -0.88200 D26 2.81793 0.00157 0.00052 0.03544 0.03566 2.85359 D27 -2.64824 0.00086 0.00049 0.02887 0.02949 -2.61875 D28 1.10504 -0.00125 -0.00826 0.01330 0.00510 1.11014 D29 -1.46954 0.00147 0.00375 0.02858 0.03209 -1.43746 D30 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D31 -2.49460 -0.00136 -0.00837 -0.01764 -0.02601 -2.52061 D32 2.49484 0.00136 0.00840 0.01752 0.02592 2.52075 D33 0.00020 0.00000 0.00003 -0.00011 -0.00009 0.00011 D34 2.73686 0.00048 0.02175 0.00577 0.02763 2.76450 D35 0.64824 -0.00127 0.01295 -0.00367 0.00925 0.65749 D36 -1.33629 -0.00137 0.00837 -0.00274 0.00560 -1.33068 D37 0.21567 -0.00074 0.01332 -0.00860 0.00476 0.22043 D38 -1.87295 -0.00249 0.00452 -0.01803 -0.01363 -1.88658 D39 2.42571 -0.00258 -0.00007 -0.01710 -0.01727 2.40844 D40 -1.03148 0.00435 0.01908 0.00810 0.02732 -1.00415 D41 -3.12010 0.00260 0.01028 -0.00134 0.00893 -3.11116 D42 1.17856 0.00251 0.00569 -0.00041 0.00529 1.18385 D43 2.41428 0.00331 0.02124 -0.01058 0.01145 2.42573 D44 0.00197 0.00153 0.01298 -0.01253 0.00031 0.00227 D45 -0.09669 0.00250 0.02759 -0.00890 0.01946 -0.07723 D46 -2.50900 0.00072 0.01933 -0.01085 0.00832 -2.50069 D47 0.47454 -0.00135 0.00308 -0.04034 -0.03737 0.43718 D48 -1.63947 -0.00095 0.00274 -0.03563 -0.03298 -1.67246 D49 2.64803 -0.00086 -0.00049 -0.02880 -0.02942 2.61861 D50 3.00423 0.00077 0.01180 -0.02462 -0.01286 2.99137 D51 0.89022 0.00116 0.01145 -0.01992 -0.00848 0.88174 D52 -1.10546 0.00125 0.00823 -0.01308 -0.00491 -1.11037 D53 -0.70416 -0.00196 -0.00018 -0.04004 -0.03996 -0.74412 D54 -2.81818 -0.00156 -0.00052 -0.03533 -0.03557 -2.85375 D55 1.46932 -0.00147 -0.00375 -0.02850 -0.03201 1.43732 D56 -0.21593 0.00074 -0.01334 0.00873 -0.00465 -0.22058 D57 1.87271 0.00249 -0.00454 0.01813 0.01370 1.88642 D58 -2.42573 0.00258 0.00007 0.01705 0.01722 -2.40851 D59 -2.73695 -0.00048 -0.02175 -0.00575 -0.02761 -2.76456 D60 -0.64831 0.00127 -0.01295 0.00365 -0.00926 -0.65757 D61 1.33644 0.00136 -0.00833 0.00257 -0.00574 1.33070 D62 1.03123 -0.00435 -0.01910 -0.00795 -0.02720 1.00403 D63 3.11986 -0.00260 -0.01030 0.00146 -0.00884 3.11102 D64 -1.17858 -0.00251 -0.00568 0.00037 -0.00533 -1.18390 D65 -2.41418 -0.00332 -0.02123 0.01050 -0.01151 -2.42569 D66 -0.00203 -0.00152 -0.01300 0.01260 -0.00026 -0.00229 D67 0.09698 -0.00251 -0.02754 0.00868 -0.01964 0.07735 D68 2.50913 -0.00072 -0.01932 0.01077 -0.00838 2.50075 D69 -0.49829 0.00117 -0.00352 0.04156 0.03827 -0.46002 D70 2.66793 0.00079 -0.00357 0.02629 0.02280 2.69073 D71 1.61885 0.00014 0.00024 0.02804 0.02837 1.64722 D72 -1.49812 -0.00024 0.00019 0.01277 0.01291 -1.48522 D73 -2.66009 0.00038 0.00070 0.02701 0.02791 -2.63219 D74 0.50612 0.00000 0.00065 0.01174 0.01244 0.51856 D75 0.22693 -0.00079 0.01416 -0.00905 0.00513 0.23207 D76 -1.86921 0.00013 0.00227 0.00007 0.00236 -1.86685 D77 2.42560 -0.00115 0.00034 -0.01084 -0.01046 2.41515 D78 -2.90758 -0.00084 0.01105 -0.02560 -0.01458 -2.92216 D79 1.27946 0.00008 -0.00085 -0.01648 -0.01736 1.26210 D80 -0.70891 -0.00121 -0.00278 -0.02739 -0.03017 -0.73908 Item Value Threshold Converged? Maximum Force 0.009131 0.000450 NO RMS Force 0.002488 0.000300 NO Maximum Displacement 0.218483 0.001800 NO RMS Displacement 0.033685 0.001200 NO Predicted change in Energy=-2.122796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162918 -0.669806 -0.606512 2 6 0 -4.875592 -0.672781 0.008186 3 6 0 -3.633556 -1.479895 -0.282813 4 6 0 -2.313667 -0.768228 0.050087 5 6 0 -2.313499 0.758050 0.055855 6 6 0 -1.076328 -1.511966 -0.440814 7 6 0 -3.633241 1.472496 -0.271622 8 6 0 -4.875439 0.663465 0.013230 9 6 0 0.163048 0.663955 -0.601567 10 6 0 -1.076001 1.505146 -0.429574 11 6 0 -2.290494 -0.010020 1.360220 12 17 0 -0.882988 -0.014378 2.480840 13 1 0 1.096387 -1.209164 -0.748202 14 1 0 -5.793877 -1.218980 0.209980 15 1 0 -3.626089 -1.728221 -1.355841 16 1 0 -3.671177 -2.446822 0.236921 17 1 0 -1.324980 -1.953223 -1.417914 18 1 0 -0.870806 -2.366333 0.218903 19 1 0 -3.625745 1.729095 -1.342698 20 1 0 -3.670664 2.435407 0.255532 21 1 0 -5.793623 1.208309 0.219065 22 1 0 1.096632 1.204152 -0.739222 23 1 0 -1.324621 1.953665 -1.403361 24 1 0 -0.870220 2.354501 0.236498 25 1 0 -3.178780 -0.012225 1.974623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.075869 0.000000 3 C 3.895413 1.509558 0.000000 4 C 2.564036 2.564045 1.536034 0.000000 5 C 2.934306 2.934940 2.620237 1.526289 0.000000 6 C 1.507455 3.916662 2.562306 1.524840 2.632537 7 C 4.371777 2.494783 2.952412 2.620232 1.536031 8 C 5.248498 1.336255 2.494775 2.934924 2.564039 9 C 1.333770 5.248481 4.371716 2.934266 2.564049 10 C 2.509312 4.401351 3.933586 2.632512 1.524859 11 C 3.212878 2.991652 2.581454 1.513890 1.513878 12 Cl 3.324944 4.742194 4.165471 2.919536 2.919514 13 H 1.087358 6.043539 4.760488 3.529895 4.017931 14 H 6.037521 1.087336 2.231122 3.512920 4.005675 15 H 4.004786 2.129737 1.101412 2.149575 3.146001 16 H 4.309228 2.156422 1.098402 2.166891 3.485294 17 H 2.125882 4.034865 2.615725 2.129963 3.240396 18 H 2.151302 4.353255 2.944534 2.159696 3.445246 19 H 4.544300 3.025890 3.379501 3.146112 2.149620 20 H 5.008176 3.342733 3.952314 3.485245 2.166863 21 H 6.299943 2.103747 3.484854 4.005665 3.512923 22 H 2.097893 6.304677 5.457755 4.017889 3.529894 23 H 3.119350 4.636818 4.286741 3.240282 2.129951 24 H 3.305220 5.025889 4.754818 3.445246 2.159708 25 H 4.273362 2.679996 2.730731 2.241383 2.241362 6 7 8 9 10 6 C 0.000000 7 C 3.933630 0.000000 8 C 4.401352 1.509546 0.000000 9 C 2.509288 3.895435 5.075857 0.000000 10 C 3.017133 2.562321 3.916661 1.507457 0.000000 11 C 2.640789 2.581420 2.991639 3.212899 2.640849 12 Cl 3.288801 4.165421 4.742177 3.324990 3.288878 13 H 2.215145 5.457821 6.304699 2.097903 3.491171 14 H 4.771231 3.484872 2.103767 6.299921 5.485275 15 H 2.717595 3.379374 3.025787 4.544117 4.220851 16 H 2.840162 3.952354 3.342778 5.008121 4.774642 17 H 1.100573 4.286910 4.636915 3.119338 3.605429 18 H 1.098821 4.754815 5.025839 3.305249 3.930774 19 H 4.221066 1.101409 2.129751 4.004841 2.717562 20 H 4.774646 1.098404 2.156380 4.309294 2.840253 21 H 5.485272 2.231103 1.087329 6.037523 4.771247 22 H 3.491146 4.760499 6.043522 1.087355 2.215133 23 H 3.605378 2.615738 4.034806 2.125885 1.100565 24 H 3.930751 2.944554 4.353301 2.151266 1.098818 25 H 3.536080 2.730668 2.679975 4.273382 3.536136 11 12 13 14 15 11 C 0.000000 12 Cl 1.799134 0.000000 13 H 4.165856 3.971418 0.000000 14 H 3.880506 5.542987 6.956576 0.000000 15 H 3.480375 5.018166 4.789616 2.722209 0.000000 16 H 3.017629 4.327350 5.023139 2.452382 1.747945 17 H 3.525093 4.376616 2.620144 4.812503 2.312916 18 H 2.978310 3.263159 2.478746 5.055010 3.237065 19 H 3.480399 5.018153 5.593329 3.975266 3.457341 20 H 3.017502 4.327191 6.084009 4.226660 4.464786 21 H 3.880525 5.543007 7.365597 2.427306 3.975140 22 H 4.165872 3.971462 2.413333 7.365573 5.593132 23 H 3.525103 4.376672 4.036583 5.713387 4.342269 24 H 2.978403 3.263253 4.187707 6.083819 5.176772 25 H 1.080069 2.350941 5.208022 3.377714 3.773157 16 17 18 19 20 16 H 0.000000 17 H 2.913204 0.000000 18 H 2.801585 1.748172 0.000000 19 H 4.464923 4.342653 5.176951 0.000000 20 H 4.882264 5.250022 5.558531 1.747922 0.000000 21 H 4.226710 5.713471 6.083765 2.722134 2.452357 22 H 6.083951 4.036563 4.187742 4.789634 5.023210 23 H 5.249870 3.906915 4.636818 2.312853 2.913404 24 H 5.558602 4.636849 4.720867 3.236960 2.801677 25 H 3.031389 4.325893 3.735120 3.773140 3.031192 21 22 23 24 25 21 H 0.000000 22 H 6.956575 0.000000 23 H 4.812463 2.620174 0.000000 24 H 5.055091 2.478677 1.748224 0.000000 25 H 3.377734 5.208040 4.325900 3.735227 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083306 1.277164 0.666802 2 6 0 2.795877 -0.122130 0.668161 3 6 0 1.614473 0.357613 1.476183 4 6 0 0.259163 0.238971 0.763120 5 6 0 0.259174 0.238838 -0.763169 6 6 0 -0.886125 0.915619 1.508505 7 6 0 1.614496 0.357320 -1.476229 8 6 0 2.795881 -0.122240 -0.668094 9 6 0 -2.083266 1.277139 -0.666968 10 6 0 -0.886076 0.915515 -1.508628 11 6 0 0.030819 -1.048462 0.000074 12 17 0 -1.535383 -1.933841 0.000109 13 1 0 -2.983267 1.561909 1.206558 14 1 0 3.670623 -0.467781 1.213730 15 1 0 1.775640 1.417559 1.728470 16 1 0 1.569220 -0.165076 2.441188 17 1 0 -0.487245 1.839861 1.953400 18 1 0 -1.193427 0.293328 2.360403 19 1 0 1.775686 1.417175 -1.728870 20 1 0 1.569251 -0.165665 -2.441076 21 1 0 3.670665 -0.467908 -1.213576 22 1 0 -2.983209 1.561833 -1.206775 23 1 0 -0.487117 1.839718 -1.953515 24 1 0 -1.193423 0.293170 -2.360464 25 1 0 0.811449 -1.794897 0.000125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275642 0.7186150 0.6786599 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6979770465 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.151618150 A.U. after 11 cycles Convg = 0.9902D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001743031 0.000862776 -0.000264455 2 6 0.002318297 0.000467940 0.000505668 3 6 -0.000164224 -0.000549189 -0.000604865 4 6 -0.003635473 0.000193562 0.001895364 5 6 -0.003627096 -0.000210425 0.001874308 6 6 0.000819315 0.001479022 -0.000657524 7 6 -0.000162868 0.000563147 -0.000594598 8 6 0.002310783 -0.000479576 0.000497060 9 6 -0.001738638 -0.000861018 -0.000267022 10 6 0.000814104 -0.001487947 -0.000654156 11 6 0.007669429 0.000002769 -0.000428425 12 17 -0.001360418 0.000005243 -0.001632543 13 1 0.000226244 -0.000051472 -0.000207146 14 1 -0.000161900 -0.000190686 -0.000490981 15 1 0.000611576 -0.000445076 -0.000019995 16 1 -0.000206908 0.000266392 0.000913942 17 1 0.000296377 -0.000819316 0.000045640 18 1 0.000359183 0.000541531 0.000878218 19 1 0.000613493 0.000440121 -0.000019407 20 1 -0.000206809 -0.000271648 0.000911222 21 1 -0.000164420 0.000198438 -0.000483891 22 1 0.000228278 0.000054452 -0.000208746 23 1 0.000297881 0.000825658 0.000051501 24 1 0.000356160 -0.000542105 0.000869678 25 1 -0.003749333 0.000007406 -0.001908847 ------------------------------------------------------------------- Cartesian Forces: Max 0.007669429 RMS 0.001413579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002208802 RMS 0.000697151 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.47D-03 DEPred=-2.12D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4931D-01 Trust test= 1.16D+00 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00854 0.00895 0.01068 0.01220 0.01557 Eigenvalues --- 0.01600 0.01845 0.01891 0.02000 0.02083 Eigenvalues --- 0.02754 0.02904 0.03192 0.03810 0.04051 Eigenvalues --- 0.04352 0.04483 0.05708 0.05883 0.05908 Eigenvalues --- 0.05926 0.07974 0.09734 0.09739 0.09811 Eigenvalues --- 0.09927 0.09980 0.10253 0.10323 0.10488 Eigenvalues --- 0.11497 0.11631 0.15441 0.15999 0.15999 Eigenvalues --- 0.16004 0.16024 0.17796 0.18163 0.19647 Eigenvalues --- 0.21770 0.22022 0.22409 0.23442 0.27750 Eigenvalues --- 0.29588 0.29849 0.30565 0.31170 0.31760 Eigenvalues --- 0.32180 0.32276 0.32301 0.32304 0.32319 Eigenvalues --- 0.32325 0.32424 0.32451 0.32535 0.33245 Eigenvalues --- 0.33327 0.33608 0.34135 0.34166 0.34268 Eigenvalues --- 0.34294 0.35377 0.56384 0.57263 RFO step: Lambda=-1.02274759D-03 EMin= 8.53500982D-03 Quartic linear search produced a step of 0.08965. Iteration 1 RMS(Cart)= 0.02619250 RMS(Int)= 0.00037071 Iteration 2 RMS(Cart)= 0.00044909 RMS(Int)= 0.00006464 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84868 -0.00147 0.00039 -0.00657 -0.00616 2.84252 R2 2.52046 -0.00130 0.00050 -0.00352 -0.00298 2.51748 R3 2.05481 0.00025 -0.00030 0.00106 0.00076 2.05557 R4 2.85265 -0.00166 0.00043 -0.00587 -0.00541 2.84724 R5 2.52516 -0.00006 0.00025 0.00003 0.00031 2.52547 R6 2.05477 0.00014 -0.00027 0.00068 0.00040 2.05517 R7 2.90268 -0.00188 0.00119 -0.00762 -0.00644 2.89624 R8 2.08137 0.00013 -0.00037 0.00082 0.00045 2.08181 R9 2.07568 0.00020 -0.00047 0.00111 0.00064 2.07632 R10 2.88427 0.00062 0.00126 0.00554 0.00657 2.89084 R11 2.88153 -0.00032 -0.00050 -0.00113 -0.00165 2.87988 R12 2.86084 -0.00221 -0.00206 -0.00926 -0.01124 2.84960 R13 2.90268 -0.00188 0.00120 -0.00761 -0.00643 2.89624 R14 2.88157 -0.00032 -0.00051 -0.00115 -0.00168 2.87988 R15 2.86082 -0.00221 -0.00206 -0.00925 -0.01123 2.84958 R16 2.07978 0.00022 -0.00034 0.00118 0.00084 2.08062 R17 2.07647 0.00018 -0.00064 0.00103 0.00039 2.07686 R18 2.85263 -0.00165 0.00043 -0.00585 -0.00539 2.84724 R19 2.08136 0.00013 -0.00037 0.00082 0.00045 2.08181 R20 2.07568 0.00020 -0.00048 0.00112 0.00064 2.07632 R21 2.05475 0.00015 -0.00028 0.00070 0.00042 2.05518 R22 2.84868 -0.00146 0.00039 -0.00657 -0.00616 2.84252 R23 2.05480 0.00025 -0.00030 0.00107 0.00077 2.05557 R24 2.07977 0.00022 -0.00033 0.00118 0.00085 2.08062 R25 2.07646 0.00018 -0.00064 0.00104 0.00040 2.07686 R26 3.39987 -0.00209 0.00017 -0.00892 -0.00874 3.39113 R27 2.04103 0.00200 -0.00056 0.00699 0.00643 2.04746 A1 2.16317 0.00055 0.00056 0.00383 0.00420 2.16737 A2 2.02968 -0.00020 -0.00014 -0.00172 -0.00182 2.02786 A3 2.09027 -0.00035 -0.00043 -0.00192 -0.00231 2.08796 A4 2.13566 0.00086 0.00045 0.00879 0.00912 2.14478 A5 2.05111 -0.00058 0.00013 -0.00590 -0.00571 2.04540 A6 2.09638 -0.00028 -0.00056 -0.00292 -0.00343 2.09296 A7 2.00149 -0.00150 0.00099 -0.00677 -0.00598 1.99551 A8 1.89012 0.00086 -0.00019 0.00740 0.00727 1.89739 A9 1.92973 0.00030 -0.00015 -0.00247 -0.00258 1.92715 A10 1.88575 -0.00003 -0.00108 -0.00148 -0.00252 1.88323 A11 1.91212 0.00051 0.00022 0.00056 0.00083 1.91295 A12 1.83665 -0.00002 0.00013 0.00381 0.00392 1.84057 A13 2.05355 0.00066 0.00010 0.00731 0.00735 2.06090 A14 1.98397 -0.00044 0.00063 -0.00413 -0.00339 1.98058 A15 2.01834 0.00083 0.00262 0.00289 0.00542 2.02376 A16 2.08159 -0.00013 0.00056 0.00052 0.00095 2.08254 A17 2.10652 -0.00026 -0.00392 -0.00205 -0.00596 2.10056 A18 2.05355 0.00066 0.00010 0.00731 0.00735 2.06090 A19 2.08154 -0.00012 0.00056 0.00057 0.00100 2.08254 A20 1.98397 -0.00044 0.00062 -0.00413 -0.00339 1.98058 A21 2.01832 0.00083 0.00262 0.00290 0.00543 2.02374 A22 2.10660 -0.00027 -0.00392 -0.00210 -0.00602 2.10058 A23 2.01527 -0.00032 -0.00122 0.00312 0.00163 2.01690 A24 1.88823 -0.00001 0.00215 -0.00009 0.00214 1.89037 A25 1.92475 -0.00007 -0.00089 -0.00514 -0.00599 1.91877 A26 1.87344 0.00033 -0.00043 0.00528 0.00489 1.87832 A27 1.91530 0.00010 0.00025 -0.00375 -0.00342 1.91188 A28 1.83750 0.00001 0.00036 0.00080 0.00115 1.83864 A29 2.00150 -0.00150 0.00099 -0.00678 -0.00599 1.99551 A30 1.88582 -0.00004 -0.00109 -0.00153 -0.00257 1.88325 A31 1.91209 0.00051 0.00022 0.00058 0.00085 1.91294 A32 1.89016 0.00086 -0.00020 0.00738 0.00724 1.89740 A33 1.92968 0.00030 -0.00015 -0.00243 -0.00254 1.92714 A34 1.83662 -0.00001 0.00013 0.00384 0.00394 1.84056 A35 2.13568 0.00085 0.00045 0.00877 0.00910 2.14479 A36 2.09636 -0.00028 -0.00056 -0.00290 -0.00340 2.09295 A37 2.05111 -0.00058 0.00013 -0.00590 -0.00571 2.04539 A38 2.16320 0.00055 0.00056 0.00381 0.00417 2.16737 A39 2.09026 -0.00035 -0.00042 -0.00191 -0.00230 2.08796 A40 2.02966 -0.00020 -0.00014 -0.00171 -0.00181 2.02785 A41 2.01526 -0.00032 -0.00122 0.00312 0.00163 2.01689 A42 1.87341 0.00033 -0.00043 0.00530 0.00490 1.87831 A43 1.91529 0.00009 0.00026 -0.00375 -0.00340 1.91189 A44 1.88824 -0.00001 0.00215 -0.00009 0.00213 1.89038 A45 1.92470 -0.00007 -0.00089 -0.00510 -0.00594 1.91876 A46 1.83759 0.00001 0.00035 0.00073 0.00107 1.83865 A47 2.15292 -0.00042 -0.00045 0.00001 -0.00042 2.15250 A48 2.06995 -0.00162 -0.00220 -0.01761 -0.01983 2.05012 A49 2.15290 -0.00042 -0.00044 0.00002 -0.00040 2.15250 A50 2.06993 -0.00162 -0.00220 -0.01761 -0.01982 2.05011 A51 1.86407 0.00201 0.00266 0.01887 0.02155 1.88562 D1 -0.23207 0.00052 -0.00046 0.03697 0.03658 -0.19549 D2 1.86688 0.00073 -0.00021 0.04577 0.04558 1.91246 D3 -2.41520 0.00070 0.00095 0.04394 0.04495 -2.37025 D4 2.92223 0.00011 0.00130 0.01989 0.02123 2.94346 D5 -1.26200 0.00032 0.00155 0.02869 0.03022 -1.23177 D6 0.73910 0.00029 0.00271 0.02686 0.02959 0.76870 D7 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D8 -3.12850 -0.00042 0.00182 -0.01761 -0.01582 3.13886 D9 3.12851 0.00042 -0.00182 0.01761 0.01583 -3.13885 D10 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00000 D11 0.46007 -0.00017 -0.00343 -0.02338 -0.02686 0.43321 D12 -1.64705 0.00023 -0.00255 -0.02244 -0.02498 -1.67203 D13 2.63232 -0.00040 -0.00251 -0.02986 -0.03240 2.59992 D14 -2.69062 -0.00032 -0.00205 -0.02682 -0.02890 -2.71952 D15 1.48544 0.00008 -0.00117 -0.02587 -0.02702 1.45843 D16 -0.51837 -0.00055 -0.00113 -0.03330 -0.03444 -0.55281 D17 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D18 3.13218 -0.00016 0.00143 -0.00347 -0.00203 3.13015 D19 -3.13229 0.00016 -0.00142 0.00355 0.00211 -3.13019 D20 -0.00009 0.00000 0.00001 0.00006 0.00007 -0.00002 D21 -0.43723 0.00025 0.00335 0.02286 0.02621 -0.41102 D22 -2.99153 0.00016 0.00116 0.01692 0.01813 -2.97340 D23 0.74407 0.00009 0.00358 0.02264 0.02621 0.77028 D24 1.67230 0.00034 0.00296 0.02683 0.02976 1.70206 D25 -0.88200 0.00025 0.00078 0.02089 0.02169 -0.86031 D26 2.85359 0.00018 0.00320 0.02660 0.02977 2.88336 D27 -2.61875 0.00057 0.00264 0.03082 0.03346 -2.58529 D28 1.11014 0.00048 0.00046 0.02488 0.02538 1.13552 D29 -1.43746 0.00041 0.00288 0.03059 0.03346 -1.40399 D30 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D31 -2.52061 -0.00001 -0.00233 -0.00496 -0.00736 -2.52797 D32 2.52075 0.00001 0.00232 0.00487 0.00725 2.52800 D33 0.00011 0.00000 -0.00001 -0.00009 -0.00009 0.00002 D34 2.76450 -0.00022 0.00248 -0.02704 -0.02459 2.73991 D35 0.65749 -0.00024 0.00083 -0.03285 -0.03204 0.62545 D36 -1.33068 -0.00048 0.00050 -0.03472 -0.03426 -1.36495 D37 0.22043 -0.00059 0.00043 -0.03552 -0.03508 0.18535 D38 -1.88658 -0.00062 -0.00122 -0.04133 -0.04254 -1.92911 D39 2.40844 -0.00086 -0.00155 -0.04320 -0.04476 2.36368 D40 -1.00415 0.00027 0.00245 -0.03128 -0.02876 -1.03291 D41 -3.11116 0.00024 0.00080 -0.03710 -0.03621 3.13581 D42 1.18385 0.00000 0.00047 -0.03896 -0.03843 1.14542 D43 2.42573 -0.00041 0.00103 -0.00942 -0.00835 2.41738 D44 0.00227 -0.00109 0.00003 -0.01826 -0.01817 -0.01589 D45 -0.07723 -0.00046 0.00174 -0.00270 -0.00099 -0.07823 D46 -2.50069 -0.00114 0.00075 -0.01154 -0.01081 -2.51150 D47 0.43718 -0.00025 -0.00335 -0.02284 -0.02619 0.41099 D48 -1.67246 -0.00034 -0.00296 -0.02674 -0.02966 -1.70212 D49 2.61861 -0.00057 -0.00264 -0.03074 -0.03337 2.58524 D50 2.99137 -0.00016 -0.00115 -0.01682 -0.01801 2.97336 D51 0.88174 -0.00025 -0.00076 -0.02071 -0.02149 0.86025 D52 -1.11037 -0.00048 -0.00044 -0.02471 -0.02520 -1.13557 D53 -0.74412 -0.00009 -0.00358 -0.02261 -0.02619 -0.77031 D54 -2.85375 -0.00018 -0.00319 -0.02651 -0.02966 -2.88342 D55 1.43732 -0.00041 -0.00287 -0.03051 -0.03337 1.40394 D56 -0.22058 0.00060 -0.00042 0.03563 0.03520 -0.18537 D57 1.88642 0.00062 0.00123 0.04146 0.04267 1.92909 D58 -2.40851 0.00085 0.00154 0.04325 0.04481 -2.36370 D59 -2.76456 0.00022 -0.00248 0.02708 0.02463 -2.73993 D60 -0.65757 0.00024 -0.00083 0.03290 0.03210 -0.62547 D61 1.33070 0.00047 -0.00051 0.03470 0.03424 1.36493 D62 1.00403 -0.00026 -0.00244 0.03139 0.02888 1.03290 D63 3.11102 -0.00024 -0.00079 0.03721 0.03634 -3.13582 D64 -1.18390 -0.00001 -0.00048 0.03901 0.03848 -1.14542 D65 -2.42569 0.00041 -0.00103 0.00939 0.00831 -2.41738 D66 -0.00229 0.00109 -0.00002 0.01826 0.01817 0.01589 D67 0.07735 0.00046 -0.00176 0.00260 0.00088 0.07822 D68 2.50075 0.00114 -0.00075 0.01147 0.01074 2.51149 D69 -0.46002 0.00017 0.00343 0.02336 0.02685 -0.43317 D70 2.69073 0.00032 0.00204 0.02675 0.02882 2.71955 D71 1.64722 -0.00023 0.00254 0.02233 0.02487 1.67210 D72 -1.48522 -0.00008 0.00116 0.02572 0.02685 -1.45837 D73 -2.63219 0.00040 0.00250 0.02979 0.03232 -2.59986 D74 0.51856 0.00055 0.00112 0.03318 0.03430 0.55286 D75 0.23207 -0.00052 0.00046 -0.03698 -0.03659 0.19548 D76 -1.86685 -0.00073 0.00021 -0.04580 -0.04560 -1.91246 D77 2.41515 -0.00070 -0.00094 -0.04391 -0.04490 2.37025 D78 -2.92216 -0.00011 -0.00131 -0.01995 -0.02130 -2.94346 D79 1.26210 -0.00032 -0.00156 -0.02877 -0.03031 1.23179 D80 -0.73908 -0.00029 -0.00270 -0.02688 -0.02961 -0.76869 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.083907 0.001800 NO RMS Displacement 0.026173 0.001200 NO Predicted change in Energy=-5.777570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148492 -0.668901 -0.634748 2 6 0 -4.867918 -0.672787 -0.012140 3 6 0 -3.629382 -1.490055 -0.273344 4 6 0 -2.316799 -0.769998 0.054651 5 6 0 -2.316622 0.759759 0.060405 6 6 0 -1.078391 -1.514612 -0.429467 7 6 0 -3.629048 1.482563 -0.262141 8 6 0 -4.867767 0.663624 -0.007117 9 6 0 0.148639 0.663285 -0.629754 10 6 0 -1.078050 1.507713 -0.418121 11 6 0 -2.288541 -0.010005 1.356763 12 17 0 -0.881567 -0.014359 2.470613 13 1 0 1.081009 -1.206222 -0.792604 14 1 0 -5.792918 -1.215781 0.167574 15 1 0 -3.606700 -1.766507 -1.339500 16 1 0 -3.675063 -2.441156 0.274880 17 1 0 -1.331549 -1.995056 -1.387238 18 1 0 -0.853199 -2.340569 0.259698 19 1 0 -3.606310 1.767080 -1.326171 20 1 0 -3.674520 2.429500 0.293268 21 1 0 -5.792651 1.205461 0.176659 22 1 0 1.081276 1.201570 -0.783580 23 1 0 -1.331119 1.995378 -1.372257 24 1 0 -0.852657 2.328423 0.277218 25 1 0 -3.191046 -0.012147 1.956253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.054900 0.000000 3 C 3.882942 1.506694 0.000000 4 C 2.561864 2.553844 1.532624 0.000000 5 C 2.932762 2.926869 2.626098 1.529768 0.000000 6 C 1.504197 3.904272 2.555881 1.523966 2.635517 7 C 4.363192 2.498566 2.972640 2.626097 1.532627 8 C 5.228039 1.336421 2.498561 2.926862 2.553848 9 C 1.332195 5.228037 4.363180 2.932762 2.561862 10 C 2.507784 4.391184 3.939146 2.635522 1.523969 11 C 3.215492 2.994388 2.577916 1.507941 1.507935 12 Cl 3.336572 4.742213 4.154211 2.909941 2.909939 13 H 1.087760 6.023571 4.747418 3.528914 4.017040 14 H 6.020228 1.087550 2.224977 3.506406 3.999860 15 H 3.975284 2.132786 1.101648 2.144885 3.163236 16 H 4.311367 2.152304 1.098739 2.164753 3.483851 17 H 2.124959 4.018108 2.603041 2.133197 3.264207 18 H 2.144270 4.355842 2.952067 2.156586 3.434146 19 H 4.528863 3.044879 3.423143 3.163269 2.144898 20 H 5.007666 3.337912 3.960556 3.483839 2.164751 21 H 6.282419 2.102045 3.485404 3.999859 3.506415 22 H 2.095448 6.285002 5.449357 4.017042 3.528912 23 H 3.135530 4.634433 4.317160 3.264189 2.133188 24 H 3.289062 5.021285 4.753324 3.434160 2.156596 25 H 4.277514 2.668879 2.710618 2.225924 2.225915 6 7 8 9 10 6 C 0.000000 7 C 3.939150 0.000000 8 C 4.391179 1.506692 0.000000 9 C 2.507778 3.882947 5.054899 0.000000 10 C 3.022346 2.555886 3.904275 1.504198 0.000000 11 C 2.630384 2.577900 2.994387 3.215496 2.630394 12 Cl 3.271080 4.154200 4.742214 3.336586 3.271100 13 H 2.211331 5.449367 6.285002 2.095446 3.488154 14 H 4.761567 3.485405 2.102043 6.282414 5.476353 15 H 2.698881 3.423107 3.044843 4.528819 4.238340 16 H 2.845574 3.960566 3.337922 5.007656 4.776850 17 H 1.101019 4.317196 4.634453 3.135525 3.643191 18 H 1.099029 4.753314 5.021267 3.289064 3.913984 19 H 4.238390 1.101648 2.132790 3.975299 2.698874 20 H 4.776845 1.098743 2.152298 4.311384 2.845597 21 H 5.476352 2.224974 1.087553 6.020231 4.761574 22 H 3.488152 4.747422 6.023570 1.087762 2.211329 23 H 3.643179 2.603040 4.018091 2.124962 1.101016 24 H 3.913985 2.952073 4.355859 2.144266 1.099028 25 H 3.523119 2.710586 2.668873 4.277515 3.523121 11 12 13 14 15 11 C 0.000000 12 Cl 1.794507 0.000000 13 H 4.171880 3.990092 0.000000 14 H 3.892137 5.555968 6.940671 0.000000 15 H 3.477453 5.001334 4.752645 2.711847 0.000000 16 H 3.000569 4.302814 5.028400 2.449157 1.751012 17 H 3.519348 4.359893 2.606969 4.788374 2.287101 18 H 2.948777 3.209393 2.476943 5.066997 3.235545 19 H 3.477454 5.001332 5.576395 3.988733 3.533613 20 H 3.000524 4.302774 6.083803 4.217995 4.503000 21 H 3.892145 5.555981 7.348666 2.421259 3.988698 22 H 4.171888 3.990115 2.407810 7.348662 5.576348 23 H 3.519342 4.359908 4.050260 5.708789 4.396717 24 H 2.948801 3.209431 4.168609 6.081084 5.192974 25 H 1.083470 2.366065 5.218476 3.379031 3.756665 16 17 18 19 20 16 H 0.000000 17 H 2.907525 0.000000 18 H 2.823697 1.749456 0.000000 19 H 4.503037 4.396810 5.193013 0.000000 20 H 4.870691 5.281128 5.542070 1.751010 0.000000 21 H 4.218014 5.708811 6.081070 2.711827 2.449153 22 H 6.083795 4.050253 4.168618 4.752649 5.028420 23 H 5.281095 3.990462 4.657480 2.287080 2.907570 24 H 5.542099 4.657491 4.669025 3.235516 2.823718 25 H 2.993555 4.309129 3.710172 3.756648 2.993478 21 22 23 24 25 21 H 0.000000 22 H 6.940674 0.000000 23 H 4.788359 2.606976 0.000000 24 H 5.067020 2.476931 1.749461 0.000000 25 H 3.379034 5.218480 4.309115 3.710188 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065508 1.298959 0.666100 2 6 0 2.790340 -0.105587 0.668217 3 6 0 1.607789 0.344308 1.486321 4 6 0 0.260447 0.229697 0.764884 5 6 0 0.260445 0.229699 -0.764884 6 6 0 -0.886834 0.899974 1.511173 7 6 0 1.607792 0.344290 -1.486319 8 6 0 2.790343 -0.105582 -0.668204 9 6 0 -2.065500 1.298977 -0.666095 10 6 0 -0.886826 0.900000 -1.511173 11 6 0 0.028099 -1.048912 -0.000006 12 17 0 -1.536677 -1.927395 -0.000004 13 1 0 -2.961928 1.599658 1.203906 14 1 0 3.675134 -0.430682 1.210636 15 1 0 1.753030 1.399711 1.766780 16 1 0 1.565929 -0.207784 2.435357 17 1 0 -0.486400 1.804168 1.995247 18 1 0 -1.218290 0.251802 2.334505 19 1 0 1.753038 1.399677 -1.766833 20 1 0 1.565933 -0.207846 -2.435334 21 1 0 3.675147 -0.430659 -1.210622 22 1 0 -2.961914 1.599692 -1.203904 23 1 0 -0.486369 1.804197 -1.995215 24 1 0 -1.218290 0.251852 -2.334519 25 1 0 0.824978 -1.783005 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264545 0.7205038 0.6822433 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.7138868571 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.152403973 A.U. after 11 cycles Convg = 0.3829D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034687 -0.000237426 0.000142083 2 6 0.000351948 0.000379762 0.000174882 3 6 0.000180252 0.000227663 -0.000447367 4 6 -0.001364881 -0.000087245 -0.000653191 5 6 -0.001365918 0.000095023 -0.000655040 6 6 0.000512206 0.000583933 -0.001015014 7 6 0.000180884 -0.000221613 -0.000448077 8 6 0.000349379 -0.000380224 0.000172756 9 6 -0.000032599 0.000238382 0.000144137 10 6 0.000510726 -0.000580800 -0.001018781 11 6 0.002507527 -0.000012357 0.002923751 12 17 -0.001243578 0.000002115 -0.000517904 13 1 0.000023599 -0.000003566 -0.000564201 14 1 -0.000281531 0.000078791 -0.000368562 15 1 -0.000188393 -0.000449918 0.000357204 16 1 -0.000072668 0.000127125 0.000476662 17 1 0.000345707 -0.000527565 0.000446753 18 1 0.000199518 0.000215208 0.000615543 19 1 -0.000187876 0.000446150 0.000360118 20 1 -0.000072717 -0.000132011 0.000474650 21 1 -0.000279982 -0.000076850 -0.000368203 22 1 0.000022873 0.000006864 -0.000563821 23 1 0.000346665 0.000525539 0.000449674 24 1 0.000198561 -0.000219431 0.000614093 25 1 -0.000605016 0.000002448 -0.000732145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923751 RMS 0.000644699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001299577 RMS 0.000271601 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.86D-04 DEPred=-5.78D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 8.4853D-01 7.7489D-01 Trust test= 1.36D+00 RLast= 2.58D-01 DXMaxT set to 7.75D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00419 0.00851 0.01070 0.01220 0.01559 Eigenvalues --- 0.01629 0.01844 0.01888 0.02002 0.02081 Eigenvalues --- 0.02755 0.02921 0.03206 0.03829 0.04047 Eigenvalues --- 0.04359 0.04534 0.05691 0.05915 0.05920 Eigenvalues --- 0.05927 0.07674 0.09754 0.09790 0.09826 Eigenvalues --- 0.09956 0.09978 0.10231 0.10262 0.10508 Eigenvalues --- 0.11459 0.11633 0.15567 0.15999 0.16000 Eigenvalues --- 0.16016 0.16055 0.17980 0.18259 0.19858 Eigenvalues --- 0.21812 0.22029 0.23186 0.24607 0.27600 Eigenvalues --- 0.29685 0.30615 0.30895 0.31373 0.32069 Eigenvalues --- 0.32203 0.32277 0.32304 0.32304 0.32319 Eigenvalues --- 0.32413 0.32450 0.32587 0.32855 0.33283 Eigenvalues --- 0.33589 0.34101 0.34165 0.34251 0.34292 Eigenvalues --- 0.35188 0.37378 0.56461 0.57436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.56874817D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88582 -0.88582 Iteration 1 RMS(Cart)= 0.04677755 RMS(Int)= 0.00109272 Iteration 2 RMS(Cart)= 0.00137399 RMS(Int)= 0.00024588 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00024588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84252 -0.00004 -0.00545 0.00087 -0.00448 2.83804 R2 2.51748 0.00008 -0.00264 0.00129 -0.00116 2.51632 R3 2.05557 0.00010 0.00067 0.00027 0.00095 2.05652 R4 2.84724 -0.00009 -0.00480 0.00127 -0.00343 2.84380 R5 2.52547 -0.00046 0.00028 -0.00121 -0.00077 2.52470 R6 2.05517 0.00014 0.00036 0.00057 0.00093 2.05610 R7 2.89624 0.00002 -0.00571 0.00269 -0.00310 2.89314 R8 2.08181 -0.00023 0.00039 -0.00143 -0.00103 2.08078 R9 2.07632 0.00013 0.00056 0.00050 0.00107 2.07738 R10 2.89084 0.00017 0.00582 0.00002 0.00515 2.89599 R11 2.87988 0.00091 -0.00146 0.00440 0.00284 2.88272 R12 2.84960 0.00068 -0.00996 0.00529 -0.00450 2.84510 R13 2.89624 0.00002 -0.00570 0.00268 -0.00310 2.89314 R14 2.87988 0.00091 -0.00149 0.00440 0.00282 2.88270 R15 2.84958 0.00068 -0.00995 0.00530 -0.00447 2.84511 R16 2.08062 -0.00024 0.00075 -0.00149 -0.00075 2.07988 R17 2.07686 0.00027 0.00035 0.00119 0.00154 2.07840 R18 2.84724 -0.00009 -0.00478 0.00126 -0.00342 2.84381 R19 2.08181 -0.00023 0.00040 -0.00143 -0.00103 2.08079 R20 2.07632 0.00013 0.00057 0.00049 0.00106 2.07738 R21 2.05518 0.00014 0.00037 0.00056 0.00093 2.05611 R22 2.84252 -0.00004 -0.00546 0.00087 -0.00448 2.83804 R23 2.05557 0.00010 0.00068 0.00027 0.00095 2.05652 R24 2.08062 -0.00024 0.00076 -0.00149 -0.00073 2.07989 R25 2.07686 0.00027 0.00035 0.00119 0.00154 2.07841 R26 3.39113 -0.00130 -0.00775 -0.00606 -0.01381 3.37732 R27 2.04746 0.00010 0.00569 -0.00184 0.00386 2.05132 A1 2.16737 -0.00003 0.00372 0.00078 0.00382 2.17119 A2 2.02786 0.00007 -0.00161 -0.00031 -0.00162 2.02623 A3 2.08796 -0.00004 -0.00205 -0.00045 -0.00220 2.08576 A4 2.14478 0.00012 0.00808 0.00293 0.01053 2.15531 A5 2.04540 0.00011 -0.00506 0.00064 -0.00418 2.04122 A6 2.09296 -0.00023 -0.00304 -0.00359 -0.00639 2.08657 A7 1.99551 -0.00002 -0.00530 0.00596 -0.00013 1.99538 A8 1.89739 -0.00011 0.00644 -0.00371 0.00295 1.90034 A9 1.92715 -0.00002 -0.00228 -0.00281 -0.00486 1.92230 A10 1.88323 0.00019 -0.00223 0.00445 0.00239 1.88562 A11 1.91295 -0.00001 0.00073 -0.00208 -0.00108 1.91187 A12 1.84057 -0.00004 0.00347 -0.00232 0.00105 1.84162 A13 2.06090 -0.00004 0.00651 0.00228 0.00852 2.06942 A14 1.98058 0.00029 -0.00300 0.00186 -0.00062 1.97996 A15 2.02376 -0.00025 0.00480 -0.00201 0.00249 2.02625 A16 2.08254 -0.00023 0.00084 0.00033 0.00073 2.08327 A17 2.10056 -0.00002 -0.00528 -0.00455 -0.01000 2.09056 A18 2.06090 -0.00004 0.00651 0.00227 0.00851 2.06941 A19 2.08254 -0.00023 0.00089 0.00031 0.00076 2.08331 A20 1.98058 0.00029 -0.00300 0.00186 -0.00063 1.97996 A21 2.02374 -0.00025 0.00481 -0.00199 0.00252 2.02627 A22 2.10058 -0.00002 -0.00533 -0.00455 -0.01005 2.09053 A23 2.01690 0.00030 0.00144 0.00372 0.00412 2.02101 A24 1.89037 -0.00023 0.00189 0.00090 0.00305 1.89342 A25 1.91877 -0.00010 -0.00530 -0.00370 -0.00873 1.91004 A26 1.87832 0.00013 0.00433 0.00328 0.00778 1.88610 A27 1.91188 -0.00013 -0.00303 -0.00279 -0.00547 1.90641 A28 1.83864 0.00000 0.00101 -0.00165 -0.00073 1.83791 A29 1.99551 -0.00002 -0.00530 0.00596 -0.00013 1.99538 A30 1.88325 0.00019 -0.00228 0.00445 0.00234 1.88559 A31 1.91294 -0.00001 0.00076 -0.00208 -0.00106 1.91189 A32 1.89740 -0.00011 0.00641 -0.00371 0.00292 1.90032 A33 1.92714 -0.00002 -0.00225 -0.00281 -0.00482 1.92232 A34 1.84056 -0.00003 0.00349 -0.00232 0.00108 1.84164 A35 2.14479 0.00012 0.00806 0.00293 0.01051 2.15530 A36 2.09295 -0.00023 -0.00302 -0.00360 -0.00637 2.08658 A37 2.04539 0.00011 -0.00506 0.00065 -0.00417 2.04122 A38 2.16737 -0.00003 0.00369 0.00078 0.00380 2.17117 A39 2.08796 -0.00004 -0.00203 -0.00045 -0.00219 2.08577 A40 2.02785 0.00007 -0.00160 -0.00030 -0.00161 2.02624 A41 2.01689 0.00031 0.00144 0.00372 0.00412 2.02101 A42 1.87831 0.00013 0.00434 0.00330 0.00782 1.88613 A43 1.91189 -0.00013 -0.00302 -0.00282 -0.00549 1.90640 A44 1.89038 -0.00023 0.00189 0.00090 0.00305 1.89342 A45 1.91876 -0.00010 -0.00526 -0.00372 -0.00870 1.91006 A46 1.83865 0.00000 0.00094 -0.00164 -0.00079 1.83786 A47 2.15250 0.00028 -0.00037 0.00113 0.00079 2.15329 A48 2.05012 -0.00032 -0.01757 -0.00209 -0.01963 2.03049 A49 2.15250 0.00028 -0.00035 0.00112 0.00080 2.15330 A50 2.05011 -0.00032 -0.01756 -0.00208 -0.01961 2.03050 A51 1.88562 0.00013 0.01909 0.00206 0.02118 1.90680 D1 -0.19549 0.00024 0.03241 0.02852 0.06106 -0.13443 D2 1.91246 0.00044 0.04037 0.03594 0.07632 1.98878 D3 -2.37025 0.00026 0.03982 0.03251 0.07250 -2.29776 D4 2.94346 0.00026 0.01880 0.04202 0.06088 3.00434 D5 -1.23177 0.00045 0.02677 0.04944 0.07613 -1.15564 D6 0.76870 0.00027 0.02621 0.04601 0.07231 0.84101 D7 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 D8 3.13886 0.00002 -0.01402 0.01392 -0.00017 3.13870 D9 -3.13885 -0.00002 0.01402 -0.01392 0.00017 -3.13868 D10 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00002 D11 0.43321 -0.00013 -0.02380 -0.02856 -0.05250 0.38071 D12 -1.67203 -0.00028 -0.02213 -0.03551 -0.05763 -1.72966 D13 2.59992 -0.00017 -0.02870 -0.02906 -0.05789 2.54203 D14 -2.71952 -0.00018 -0.02560 -0.03032 -0.05601 -2.77552 D15 1.45843 -0.00033 -0.02393 -0.03728 -0.06113 1.39729 D16 -0.55281 -0.00022 -0.03051 -0.03083 -0.06140 -0.61421 D17 -0.00002 0.00000 0.00001 0.00004 0.00005 0.00002 D18 3.13015 -0.00005 -0.00180 -0.00179 -0.00352 3.12663 D19 -3.13019 0.00005 0.00187 0.00182 0.00362 -3.12657 D20 -0.00002 0.00000 0.00006 -0.00001 0.00005 0.00004 D21 -0.41102 0.00016 0.02321 0.02720 0.05040 -0.36062 D22 -2.97340 0.00021 0.01606 0.01983 0.03603 -2.93737 D23 0.77028 0.00018 0.02322 0.02843 0.05164 0.82192 D24 1.70206 0.00015 0.02636 0.02957 0.05581 1.75787 D25 -0.86031 0.00019 0.01921 0.02220 0.04144 -0.81887 D26 2.88336 0.00016 0.02637 0.03079 0.05706 2.94042 D27 -2.58529 0.00020 0.02964 0.02815 0.05778 -2.52752 D28 1.13552 0.00025 0.02248 0.02078 0.04341 1.17892 D29 -1.40399 0.00022 0.02964 0.02937 0.05902 -1.34497 D30 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D31 -2.52797 -0.00013 -0.00652 -0.00836 -0.01507 -2.54304 D32 2.52800 0.00013 0.00642 0.00835 0.01497 2.54297 D33 0.00002 0.00000 -0.00008 0.00001 -0.00007 -0.00005 D34 2.73991 -0.00022 -0.02178 -0.01891 -0.04079 2.69912 D35 0.62545 -0.00022 -0.02838 -0.02498 -0.05343 0.57201 D36 -1.36495 -0.00022 -0.03035 -0.02337 -0.05390 -1.41885 D37 0.18535 -0.00025 -0.03107 -0.02709 -0.05809 0.12726 D38 -1.92911 -0.00025 -0.03768 -0.03317 -0.07074 -1.99985 D39 2.36368 -0.00025 -0.03965 -0.03155 -0.07121 2.29247 D40 -1.03291 -0.00027 -0.02547 -0.02682 -0.05214 -1.08505 D41 3.13581 -0.00027 -0.03208 -0.03289 -0.06478 3.07103 D42 1.14542 -0.00027 -0.03404 -0.03128 -0.06525 1.08017 D43 2.41738 -0.00026 -0.00739 -0.00398 -0.01113 2.40625 D44 -0.01589 -0.00043 -0.01609 -0.00643 -0.02230 -0.03820 D45 -0.07823 -0.00039 -0.00088 0.00284 0.00173 -0.07649 D46 -2.51150 -0.00057 -0.00958 0.00038 -0.00945 -2.52095 D47 0.41099 -0.00016 -0.02320 -0.02715 -0.05033 0.36066 D48 -1.70212 -0.00015 -0.02628 -0.02951 -0.05566 -1.75778 D49 2.58524 -0.00020 -0.02956 -0.02809 -0.05764 2.52760 D50 2.97336 -0.00021 -0.01595 -0.01982 -0.03591 2.93745 D51 0.86025 -0.00019 -0.01903 -0.02218 -0.04125 0.81901 D52 -1.13557 -0.00025 -0.02232 -0.02076 -0.04323 -1.17880 D53 -0.77031 -0.00018 -0.02320 -0.02837 -0.05157 -0.82188 D54 -2.88342 -0.00016 -0.02628 -0.03073 -0.05690 -2.94032 D55 1.40394 -0.00022 -0.02956 -0.02931 -0.05888 1.34506 D56 -0.18537 0.00025 0.03119 0.02707 0.05819 -0.12718 D57 1.92909 0.00025 0.03780 0.03318 0.07087 1.99995 D58 -2.36370 0.00025 0.03969 0.03157 0.07128 -2.29242 D59 -2.73993 0.00022 0.02182 0.01893 0.04085 -2.69908 D60 -0.62547 0.00022 0.02843 0.02503 0.05353 -0.57194 D61 1.36493 0.00022 0.03033 0.02343 0.05394 1.41888 D62 1.03290 0.00027 0.02558 0.02679 0.05221 1.08512 D63 -3.13582 0.00027 0.03219 0.03289 0.06489 -3.07093 D64 -1.14542 0.00027 0.03409 0.03129 0.06531 -1.08012 D65 -2.41738 0.00026 0.00736 0.00397 0.01109 -2.40629 D66 0.01589 0.00043 0.01610 0.00643 0.02231 0.03819 D67 0.07822 0.00039 0.00078 -0.00279 -0.00180 0.07643 D68 2.51149 0.00057 0.00951 -0.00034 0.00942 2.52091 D69 -0.43317 0.00013 0.02378 0.02849 0.05242 -0.38075 D70 2.71955 0.00018 0.02553 0.03030 0.05592 2.77547 D71 1.67210 0.00028 0.02203 0.03544 0.05746 1.72955 D72 -1.45837 0.00033 0.02378 0.03725 0.06095 -1.39741 D73 -2.59986 0.00017 0.02863 0.02899 0.05775 -2.54211 D74 0.55286 0.00022 0.03039 0.03080 0.06125 0.61411 D75 0.19548 -0.00024 -0.03241 -0.02853 -0.06107 0.13441 D76 -1.91246 -0.00044 -0.04040 -0.03599 -0.07638 -1.98884 D77 2.37025 -0.00026 -0.03977 -0.03256 -0.07251 2.29774 D78 -2.94346 -0.00026 -0.01886 -0.04201 -0.06092 -3.00438 D79 1.23179 -0.00046 -0.02685 -0.04946 -0.07623 1.15556 D80 -0.76869 -0.00027 -0.02623 -0.04604 -0.07236 -0.84105 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.179651 0.001800 NO RMS Displacement 0.046677 0.001200 NO Predicted change in Energy=-4.723744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133424 -0.668410 -0.679306 2 6 0 -4.865016 -0.672425 -0.053309 3 6 0 -3.625830 -1.502196 -0.254684 4 6 0 -2.318803 -0.771400 0.063942 5 6 0 -2.318621 0.761082 0.069694 6 6 0 -1.075301 -1.517770 -0.409021 7 6 0 -3.625479 1.494546 -0.243464 8 6 0 -4.864863 0.663581 -0.048293 9 6 0 0.133585 0.663162 -0.674274 10 6 0 -1.074949 1.510726 -0.397577 11 6 0 -2.285304 -0.010032 1.362369 12 17 0 -0.881697 -0.014372 2.468692 13 1 0 1.057733 -1.203714 -0.887671 14 1 0 -5.801834 -1.209451 0.080155 15 1 0 -3.584739 -1.832331 -1.304326 16 1 0 -3.686503 -2.423897 0.341348 17 1 0 -1.333264 -2.061019 -1.330816 18 1 0 -0.819072 -2.296106 0.324598 19 1 0 -3.584296 1.832442 -1.290632 20 1 0 -3.685931 2.411809 0.359396 21 1 0 -5.801550 1.199818 0.089234 22 1 0 1.058017 1.199811 -0.878606 23 1 0 -1.332754 2.061040 -1.315223 24 1 0 -0.818571 2.283432 0.341920 25 1 0 -3.200785 -0.012126 1.945657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.037488 0.000000 3 C 3.873951 1.504876 0.000000 4 C 2.564458 2.550831 1.530981 0.000000 5 C 2.935468 2.924755 2.633712 1.532492 0.000000 6 C 1.501826 3.899113 2.555242 1.525471 2.639731 7 C 4.358633 2.503672 2.996763 2.633706 1.530984 8 C 5.211070 1.336015 2.503675 2.924754 2.550838 9 C 1.331582 5.211084 4.358673 2.935497 2.564448 10 C 2.507622 4.387400 3.950331 2.639749 1.525461 11 C 3.232977 3.016260 2.576514 1.505561 1.505568 12 Cl 3.371666 4.760290 4.142544 2.901929 2.901943 13 H 1.088262 6.004780 4.735560 3.534609 4.022032 14 H 6.008060 1.088043 2.220992 3.510506 4.001984 15 H 3.945896 2.132964 1.101103 2.144837 3.196369 16 H 4.326119 2.147627 1.099303 2.162938 3.476922 17 H 2.124852 4.004184 2.593493 2.140037 3.301002 18 H 2.136462 4.375936 2.973845 2.154499 3.414677 19 H 4.522103 3.073364 3.492094 3.196300 2.144815 20 H 5.015389 3.327622 3.962341 3.476946 2.162953 21 H 6.269357 2.098263 3.486103 4.001982 3.510507 22 H 2.094001 6.266474 5.443211 4.022062 3.534607 23 H 3.162904 4.641242 4.368019 3.301076 2.140051 24 H 3.265359 5.026630 4.750539 3.414670 2.154486 25 H 4.293960 2.683566 2.691184 2.212519 2.212533 6 7 8 9 10 6 C 0.000000 7 C 3.950299 0.000000 8 C 4.387391 1.504882 0.000000 9 C 2.507634 3.873933 5.037493 0.000000 10 C 3.028518 2.555233 3.899116 1.501825 0.000000 11 C 2.622061 2.576533 3.016264 3.232975 2.622037 12 Cl 3.252526 4.142579 4.760300 3.371659 3.252502 13 H 2.208522 5.443168 6.266458 2.093995 3.486647 14 H 4.761772 3.486093 2.098251 6.269373 5.474581 15 H 2.682871 3.492163 3.073421 4.522210 4.277531 16 H 2.864000 3.962313 3.327592 5.015426 4.779904 17 H 1.100623 4.367909 4.641175 3.162887 3.700679 18 H 1.099844 4.750542 5.026651 3.265359 3.883167 19 H 4.277408 1.101104 2.132954 3.945852 2.682885 20 H 4.779901 1.099303 2.147649 4.326077 2.863946 21 H 5.474575 2.220999 1.088047 6.008058 4.761765 22 H 3.486660 4.735547 6.004788 1.088264 2.208529 23 H 3.700725 2.593486 4.004223 2.124859 1.100628 24 H 3.883164 2.973844 4.375919 2.136475 1.099846 25 H 3.511291 2.691222 2.683575 4.293959 3.511269 11 12 13 14 15 11 C 0.000000 12 Cl 1.787200 0.000000 13 H 4.202791 4.054763 0.000000 14 H 3.930478 5.598310 6.927509 0.000000 15 H 3.481460 4.984685 4.703329 2.687057 0.000000 16 H 2.971967 4.265952 5.050456 2.453105 1.751727 17 H 3.516557 4.339233 2.578413 4.762785 2.263214 18 H 2.907393 3.131673 2.487030 5.105730 3.243053 19 H 3.481451 4.984705 5.561390 4.006200 3.664799 20 H 2.972041 4.266054 6.093401 4.203397 4.559709 21 H 3.930470 5.598306 7.333558 2.409286 4.006269 22 H 4.202794 4.054767 2.403542 7.333575 5.561502 23 H 3.516559 4.339216 4.068887 5.711030 4.497765 24 H 2.907335 3.131621 4.146396 6.091113 5.225067 25 H 1.085512 2.377340 5.251915 3.417476 3.744724 16 17 18 19 20 16 H 0.000000 17 H 2.909561 0.000000 18 H 2.870326 1.749302 0.000000 19 H 4.559630 4.497533 5.224973 0.000000 20 H 4.835740 5.328982 5.512219 1.751738 0.000000 21 H 4.203367 5.710970 6.091138 2.687091 2.453111 22 H 6.093440 4.068873 4.146396 4.703303 5.050409 23 H 5.329073 4.122088 4.683759 2.263251 2.909438 24 H 5.512167 4.683718 4.579571 3.243124 2.870285 25 H 2.937068 4.291955 3.676541 3.744740 2.937185 21 22 23 24 25 21 H 0.000000 22 H 6.927508 0.000000 23 H 4.762808 2.578398 0.000000 24 H 5.105697 2.487067 1.749275 0.000000 25 H 3.417469 5.251919 4.291957 3.676480 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041977 1.341116 0.665995 2 6 0 2.792563 -0.074337 0.667983 3 6 0 1.600790 0.318962 1.498431 4 6 0 0.260189 0.215762 0.766282 5 6 0 0.260178 0.216017 -0.766211 6 6 0 -0.892458 0.878179 1.514393 7 6 0 1.600777 0.319488 -1.498332 8 6 0 2.792559 -0.074117 -0.668032 9 6 0 -2.041994 1.341304 -0.665587 10 6 0 -0.892485 0.878606 -1.514125 11 6 0 0.020505 -1.057745 -0.000168 12 17 0 -1.541630 -1.925971 -0.000281 13 1 0 -2.921583 1.692215 1.202032 14 1 0 3.695708 -0.357622 1.204562 15 1 0 1.727451 1.360436 1.832671 16 1 0 1.564940 -0.282661 2.417796 17 1 0 -0.491120 1.744911 2.061269 18 1 0 -1.262999 0.191843 2.289828 19 1 0 1.727427 1.361107 -1.832127 20 1 0 1.564924 -0.281756 -2.417944 21 1 0 3.695687 -0.357257 -1.204724 22 1 0 -2.921606 1.692571 -1.201510 23 1 0 -0.491190 1.745480 -2.060819 24 1 0 -1.263011 0.192467 -2.289744 25 1 0 0.831201 -1.779625 -0.000281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191536 0.7208879 0.6830945 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.7187522943 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153020750 A.U. after 11 cycles Convg = 0.4624D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709259 -0.000180041 -0.000332598 2 6 -0.000726111 0.000121345 0.000086597 3 6 0.000496033 0.000685009 0.000159942 4 6 0.000950592 -0.000656643 -0.002335267 5 6 0.000942199 0.000674542 -0.002321853 6 6 0.000065220 -0.000333446 0.000020044 7 6 0.000496212 -0.000689382 0.000152497 8 6 -0.000722975 -0.000117966 0.000087981 9 6 0.000707407 0.000182913 -0.000332527 10 6 0.000068465 0.000340403 0.000016856 11 6 -0.003089505 -0.000010307 0.002639239 12 17 -0.000255055 -0.000001507 0.000603631 13 1 -0.000217386 -0.000020683 -0.000326368 14 1 -0.000008719 0.000029386 -0.000271187 15 1 -0.000539912 -0.000304843 0.000235357 16 1 0.000099966 -0.000027831 0.000095027 17 1 0.000233615 -0.000031625 0.000380352 18 1 -0.000083696 -0.000038314 0.000212058 19 1 -0.000540473 0.000305580 0.000239052 20 1 0.000099653 0.000026040 0.000095248 21 1 -0.000007126 -0.000029829 -0.000273936 22 1 -0.000218289 0.000022325 -0.000324751 23 1 0.000232470 0.000024102 0.000380925 24 1 -0.000081977 0.000034011 0.000214142 25 1 0.001390134 -0.000003239 0.000899539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089505 RMS 0.000722937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988047 RMS 0.000396766 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.17D-04 DEPred=-4.72D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 1.3032D+00 1.3896D+00 Trust test= 1.31D+00 RLast= 4.63D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00248 0.00839 0.01071 0.01220 0.01554 Eigenvalues --- 0.01626 0.01840 0.01881 0.02002 0.02079 Eigenvalues --- 0.02758 0.02924 0.03207 0.03828 0.04113 Eigenvalues --- 0.04333 0.04563 0.05706 0.05899 0.05903 Eigenvalues --- 0.05919 0.08133 0.09759 0.09834 0.09852 Eigenvalues --- 0.10020 0.10055 0.10229 0.10253 0.10584 Eigenvalues --- 0.11453 0.11678 0.15583 0.15998 0.16000 Eigenvalues --- 0.16015 0.16061 0.18240 0.18445 0.19981 Eigenvalues --- 0.21874 0.22022 0.23266 0.24987 0.27667 Eigenvalues --- 0.29828 0.30680 0.31006 0.31369 0.32132 Eigenvalues --- 0.32202 0.32277 0.32304 0.32311 0.32320 Eigenvalues --- 0.32414 0.32450 0.32684 0.32806 0.33331 Eigenvalues --- 0.33591 0.34125 0.34165 0.34260 0.34293 Eigenvalues --- 0.35121 0.38273 0.56512 0.57454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.68034475D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91890 -1.53110 0.61220 Iteration 1 RMS(Cart)= 0.03772668 RMS(Int)= 0.00068202 Iteration 2 RMS(Cart)= 0.00090234 RMS(Int)= 0.00016150 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83804 0.00059 -0.00035 -0.00002 -0.00029 2.83775 R2 2.51632 0.00033 0.00076 -0.00021 0.00067 2.51700 R3 2.05652 -0.00011 0.00041 -0.00038 0.00002 2.05654 R4 2.84380 0.00056 0.00016 -0.00027 -0.00005 2.84375 R5 2.52470 -0.00018 -0.00090 0.00060 -0.00020 2.52450 R6 2.05610 -0.00004 0.00061 -0.00037 0.00024 2.05634 R7 2.89314 0.00036 0.00109 -0.00263 -0.00159 2.89155 R8 2.08078 -0.00015 -0.00122 0.00069 -0.00053 2.08025 R9 2.07738 0.00007 0.00059 0.00056 0.00115 2.07853 R10 2.89599 0.00016 0.00071 0.00072 0.00103 2.89703 R11 2.88272 0.00072 0.00362 -0.00217 0.00140 2.88412 R12 2.84510 0.00199 0.00275 0.00276 0.00560 2.85069 R13 2.89314 0.00036 0.00109 -0.00264 -0.00160 2.89154 R14 2.88270 0.00072 0.00362 -0.00215 0.00141 2.88411 R15 2.84511 0.00199 0.00276 0.00274 0.00559 2.85070 R16 2.07988 -0.00036 -0.00120 -0.00021 -0.00142 2.07846 R17 2.07840 0.00015 0.00117 0.00029 0.00147 2.07987 R18 2.84381 0.00056 0.00016 -0.00027 -0.00006 2.84376 R19 2.08079 -0.00015 -0.00122 0.00069 -0.00053 2.08025 R20 2.07738 0.00007 0.00058 0.00057 0.00115 2.07853 R21 2.05611 -0.00004 0.00060 -0.00037 0.00023 2.05634 R22 2.83804 0.00059 -0.00035 -0.00001 -0.00029 2.83775 R23 2.05652 -0.00011 0.00040 -0.00038 0.00002 2.05654 R24 2.07989 -0.00036 -0.00120 -0.00023 -0.00143 2.07846 R25 2.07841 0.00015 0.00118 0.00029 0.00147 2.07988 R26 3.37732 0.00017 -0.00734 0.00207 -0.00527 3.37205 R27 2.05132 -0.00069 -0.00039 0.00014 -0.00025 2.05107 A1 2.17119 -0.00024 0.00094 0.00165 0.00214 2.17333 A2 2.02623 0.00003 -0.00038 -0.00245 -0.00257 2.02366 A3 2.08576 0.00021 -0.00060 0.00078 0.00043 2.08620 A4 2.15531 -0.00024 0.00409 0.00113 0.00491 2.16022 A5 2.04122 0.00012 -0.00034 -0.00298 -0.00318 2.03804 A6 2.08657 0.00011 -0.00377 0.00180 -0.00182 2.08474 A7 1.99538 0.00050 0.00354 0.00001 0.00308 1.99846 A8 1.90034 -0.00045 -0.00174 -0.00134 -0.00299 1.89735 A9 1.92230 -0.00009 -0.00289 0.00042 -0.00229 1.92001 A10 1.88562 0.00029 0.00374 0.00323 0.00706 1.89268 A11 1.91187 -0.00023 -0.00150 -0.00139 -0.00269 1.90918 A12 1.84162 -0.00006 -0.00143 -0.00095 -0.00245 1.83917 A13 2.06942 -0.00023 0.00333 0.00147 0.00463 2.07405 A14 1.97996 0.00043 0.00150 0.00077 0.00256 1.98252 A15 2.02625 -0.00113 -0.00103 -0.00558 -0.00674 2.01952 A16 2.08327 -0.00020 0.00009 0.00178 0.00159 2.08486 A17 2.09056 0.00061 -0.00554 0.00041 -0.00532 2.08525 A18 2.06941 -0.00023 0.00332 0.00147 0.00463 2.07404 A19 2.08331 -0.00020 0.00008 0.00177 0.00158 2.08488 A20 1.97996 0.00043 0.00150 0.00077 0.00256 1.98252 A21 2.02627 -0.00113 -0.00100 -0.00558 -0.00672 2.01955 A22 2.09053 0.00061 -0.00555 0.00041 -0.00533 2.08521 A23 2.02101 0.00046 0.00279 -0.00058 0.00153 2.02254 A24 1.89342 -0.00037 0.00149 -0.00319 -0.00151 1.89191 A25 1.91004 0.00012 -0.00435 0.00433 0.00021 1.91025 A26 1.88610 -0.00005 0.00416 -0.00217 0.00217 1.88828 A27 1.90641 -0.00022 -0.00294 0.00150 -0.00122 1.90519 A28 1.83791 0.00002 -0.00137 0.00001 -0.00145 1.83646 A29 1.99538 0.00050 0.00354 0.00001 0.00308 1.99846 A30 1.88559 0.00029 0.00372 0.00324 0.00706 1.89265 A31 1.91189 -0.00023 -0.00149 -0.00139 -0.00269 1.90919 A32 1.90032 -0.00046 -0.00175 -0.00133 -0.00299 1.89733 A33 1.92232 -0.00009 -0.00288 0.00041 -0.00229 1.92003 A34 1.84164 -0.00006 -0.00142 -0.00096 -0.00245 1.83919 A35 2.15530 -0.00023 0.00409 0.00114 0.00491 2.16021 A36 2.08658 0.00011 -0.00377 0.00179 -0.00183 2.08475 A37 2.04122 0.00012 -0.00034 -0.00298 -0.00317 2.03805 A38 2.17117 -0.00024 0.00094 0.00166 0.00215 2.17332 A39 2.08577 0.00021 -0.00061 0.00078 0.00043 2.08620 A40 2.02624 0.00003 -0.00037 -0.00246 -0.00257 2.02367 A41 2.02101 0.00046 0.00279 -0.00058 0.00153 2.02254 A42 1.88613 -0.00005 0.00418 -0.00221 0.00216 1.88829 A43 1.90640 -0.00022 -0.00296 0.00152 -0.00122 1.90518 A44 1.89342 -0.00037 0.00149 -0.00319 -0.00151 1.89192 A45 1.91006 0.00012 -0.00436 0.00432 0.00020 1.91025 A46 1.83786 0.00002 -0.00138 0.00004 -0.00142 1.83644 A47 2.15329 0.00024 0.00098 -0.00350 -0.00251 2.15078 A48 2.03049 0.00097 -0.00589 0.00816 0.00238 2.03287 A49 2.15330 0.00024 0.00098 -0.00351 -0.00252 2.15078 A50 2.03050 0.00097 -0.00588 0.00814 0.00237 2.03287 A51 1.90680 -0.00116 0.00627 -0.00512 0.00108 1.90788 D1 -0.13443 0.00014 0.03371 0.02488 0.05859 -0.07584 D2 1.98878 0.00011 0.04222 0.01916 0.06132 2.05010 D3 -2.29776 -0.00001 0.03910 0.01975 0.05891 -2.23885 D4 3.00434 0.00025 0.04295 0.01715 0.06010 3.06444 D5 -1.15564 0.00022 0.05146 0.01144 0.06283 -1.09281 D6 0.84101 0.00010 0.04833 0.01202 0.06042 0.90143 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D8 3.13870 0.00011 0.00953 -0.00799 0.00154 3.14024 D9 -3.13868 -0.00011 -0.00954 0.00800 -0.00153 -3.14021 D10 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D11 0.38071 -0.00007 -0.03180 -0.00782 -0.03966 0.34105 D12 -1.72966 -0.00044 -0.03766 -0.01099 -0.04862 -1.77828 D13 2.54203 -0.00007 -0.03336 -0.00932 -0.04276 2.49927 D14 -2.77552 -0.00005 -0.03377 -0.01171 -0.04551 -2.82103 D15 1.39729 -0.00042 -0.03963 -0.01489 -0.05447 1.34283 D16 -0.61421 -0.00005 -0.03533 -0.01321 -0.04860 -0.66281 D17 0.00002 0.00000 0.00004 -0.00002 0.00001 0.00004 D18 3.12663 0.00002 -0.00199 -0.00405 -0.00602 3.12061 D19 -3.12657 -0.00002 0.00204 0.00400 0.00602 -3.12055 D20 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 D21 -0.36062 0.00005 0.03027 0.00736 0.03765 -0.32297 D22 -2.93737 0.00011 0.02201 -0.00001 0.02207 -2.91530 D23 0.82192 -0.00001 0.03141 0.00614 0.03751 0.85944 D24 1.75787 0.00001 0.03306 0.00800 0.04104 1.79892 D25 -0.81887 0.00007 0.02480 0.00064 0.02546 -0.79341 D26 2.94042 -0.00005 0.03421 0.00678 0.04091 2.98132 D27 -2.52752 -0.00002 0.03261 0.00789 0.04054 -2.48698 D28 1.17892 0.00004 0.02435 0.00053 0.02496 1.20388 D29 -1.34497 -0.00008 0.03375 0.00667 0.04040 -1.30457 D30 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 D31 -2.54304 -0.00014 -0.00935 -0.00746 -0.01690 -2.55995 D32 2.54297 0.00014 0.00931 0.00747 0.01688 2.55985 D33 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00006 D34 2.69912 -0.00019 -0.02243 -0.01625 -0.03873 2.66039 D35 0.57201 0.00001 -0.02948 -0.01001 -0.03949 0.53253 D36 -1.41885 0.00013 -0.02856 -0.00965 -0.03830 -1.45715 D37 0.12726 -0.00012 -0.03190 -0.02356 -0.05549 0.07177 D38 -1.99985 0.00008 -0.03896 -0.01732 -0.05625 -2.05610 D39 2.29247 0.00020 -0.03803 -0.01696 -0.05506 2.23741 D40 -1.08505 -0.00074 -0.03030 -0.02494 -0.05520 -1.14025 D41 3.07103 -0.00054 -0.03736 -0.01870 -0.05596 3.01506 D42 1.08017 -0.00042 -0.03643 -0.01834 -0.05477 1.02539 D43 2.40625 -0.00020 -0.00512 -0.00079 -0.00568 2.40057 D44 -0.03820 0.00013 -0.00937 0.00153 -0.00776 -0.04595 D45 -0.07649 -0.00021 0.00220 0.00583 0.00786 -0.06863 D46 -2.52095 0.00013 -0.00206 0.00815 0.00579 -2.51516 D47 0.36066 -0.00005 -0.03021 -0.00737 -0.03761 0.32305 D48 -1.75778 -0.00001 -0.03299 -0.00803 -0.04100 -1.79879 D49 2.52760 0.00002 -0.03254 -0.00792 -0.04050 2.48710 D50 2.93745 -0.00011 -0.02197 -0.00002 -0.02206 2.91539 D51 0.81901 -0.00007 -0.02475 -0.00068 -0.02545 0.79356 D52 -1.17880 -0.00004 -0.02430 -0.00056 -0.02494 -1.20374 D53 -0.82188 0.00001 -0.03135 -0.00617 -0.03749 -0.85937 D54 -2.94032 0.00005 -0.03413 -0.00683 -0.04088 -2.98120 D55 1.34506 0.00008 -0.03368 -0.00671 -0.04037 1.30469 D56 -0.12718 0.00012 0.03192 0.02356 0.05550 -0.07168 D57 1.99995 -0.00008 0.03900 0.01729 0.05626 2.05621 D58 -2.29242 -0.00020 0.03807 0.01696 0.05510 -2.23732 D59 -2.69908 0.00019 0.02246 0.01625 0.03876 -2.66032 D60 -0.57194 -0.00001 0.02954 0.00998 0.03952 -0.53242 D61 1.41888 -0.00013 0.02861 0.00965 0.03836 1.45723 D62 1.08512 0.00074 0.03030 0.02495 0.05521 1.14033 D63 -3.07093 0.00053 0.03738 0.01869 0.05597 -3.01496 D64 -1.08012 0.00042 0.03645 0.01835 0.05481 -1.02531 D65 -2.40629 0.00021 0.00510 0.00082 0.00570 -2.40059 D66 0.03819 -0.00013 0.00937 -0.00154 0.00774 0.04593 D67 0.07643 0.00021 -0.00219 -0.00581 -0.00782 0.06860 D68 2.52091 -0.00013 0.00208 -0.00817 -0.00579 2.51512 D69 -0.38075 0.00007 0.03173 0.00786 0.03963 -0.34112 D70 2.77547 0.00005 0.03374 0.01175 0.04551 2.82098 D71 1.72955 0.00044 0.03757 0.01105 0.04859 1.77814 D72 -1.39741 0.00042 0.03957 0.01494 0.05447 -1.34295 D73 -2.54211 0.00007 0.03328 0.00937 0.04272 -2.49939 D74 0.61411 0.00005 0.03528 0.01326 0.04860 0.66271 D75 0.13441 -0.00014 -0.03372 -0.02490 -0.05862 0.07578 D76 -1.98884 -0.00010 -0.04227 -0.01914 -0.06134 -2.05018 D77 2.29774 0.00001 -0.03914 -0.01975 -0.05895 2.23879 D78 -3.00438 -0.00025 -0.04295 -0.01715 -0.06010 -3.06448 D79 1.15556 -0.00021 -0.05150 -0.01139 -0.06282 1.09274 D80 -0.84105 -0.00010 -0.04836 -0.01200 -0.06043 -0.90148 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.159487 0.001800 NO RMS Displacement 0.037670 0.001200 NO Predicted change in Energy=-1.630755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122830 -0.668442 -0.717475 2 6 0 -4.863651 -0.672251 -0.085375 3 6 0 -3.622255 -1.508333 -0.241811 4 6 0 -2.317642 -0.771691 0.069118 5 6 0 -2.317467 0.761338 0.074882 6 6 0 -1.069227 -1.520591 -0.389062 7 6 0 -3.621902 1.500584 -0.230555 8 6 0 -4.863497 0.663649 -0.080357 9 6 0 0.122987 0.663486 -0.712446 10 6 0 -1.068873 1.513398 -0.377580 11 6 0 -2.290413 -0.010065 1.370973 12 17 0 -0.890384 -0.014379 2.477329 13 1 0 1.035364 -1.203984 -0.972069 14 1 0 -5.806391 -1.207464 0.008958 15 1 0 -3.574499 -1.879285 -1.277148 16 1 0 -3.692560 -2.407804 0.387326 17 1 0 -1.330283 -2.110474 -1.279909 18 1 0 -0.790821 -2.260888 0.376324 19 1 0 -3.574040 1.879166 -1.263123 20 1 0 -3.691993 2.395390 0.405223 21 1 0 -5.806111 1.198360 0.018014 22 1 0 1.035647 1.200721 -0.962995 23 1 0 -1.329767 2.110119 -1.263909 24 1 0 -0.790304 2.247789 0.393420 25 1 0 -3.207146 -0.012149 1.952048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.026386 0.000000 3 C 3.867471 1.504849 0.000000 4 C 2.566183 2.552630 1.530142 0.000000 5 C 2.937201 2.926417 2.637077 1.533040 0.000000 6 C 1.501670 3.899943 2.557300 1.526211 2.642072 7 C 4.354857 2.506837 3.008938 2.637068 1.530139 8 C 5.200370 1.335910 2.506842 2.926418 2.552628 9 C 1.331937 5.200382 4.354897 2.937217 2.566180 10 C 2.509205 4.388940 3.958416 2.642082 1.526206 11 C 3.258653 3.030015 2.572874 1.508523 1.508525 12 Cl 3.414847 4.773583 4.133853 2.900012 2.900010 13 H 1.088275 5.988936 4.724333 3.537457 4.024932 14 H 5.997826 1.088168 2.218977 3.516374 4.006634 15 H 3.930599 2.130533 1.100822 2.149159 3.221956 16 H 4.336262 2.146403 1.099912 2.160677 3.468713 17 H 2.123046 3.997510 2.587152 2.141750 3.325251 18 H 2.137063 4.396007 2.994236 2.154824 3.399319 19 H 4.522708 3.091912 3.538439 3.221870 2.149133 20 H 5.019999 3.320224 3.957596 3.468747 2.160688 21 H 6.259252 2.097167 3.487539 4.006636 3.516370 22 H 2.094584 6.251397 5.436463 4.024949 3.537459 23 H 3.182614 4.649610 4.403792 3.325310 2.141757 24 H 3.251507 5.034683 4.746780 3.399293 2.154815 25 H 4.318080 2.707552 2.687732 2.216652 2.216656 6 7 8 9 10 6 C 0.000000 7 C 3.958379 0.000000 8 C 4.388927 1.504851 0.000000 9 C 2.509211 3.867447 5.026387 0.000000 10 C 3.034010 2.557292 3.899948 1.501671 0.000000 11 C 2.621203 2.572900 3.030018 3.258651 2.621171 12 Cl 3.242970 4.133877 4.773584 3.414834 3.242911 13 H 2.206681 5.436420 6.251381 2.094583 3.487893 14 H 4.764157 3.487532 2.097162 6.259266 5.476914 15 H 2.682115 3.538519 3.091980 4.522828 4.312503 16 H 2.876074 3.957558 3.320188 5.020032 4.779608 17 H 1.099873 4.403680 4.649547 3.182587 3.743659 18 H 1.100620 4.746788 5.034696 3.251527 3.858876 19 H 4.312356 1.100823 2.130521 3.930539 2.682133 20 H 4.779612 1.099911 2.146424 4.336214 2.876013 21 H 5.476904 2.218985 1.088170 5.997822 4.764155 22 H 3.487898 4.724315 5.988940 1.088276 2.206690 23 H 3.743701 2.587129 3.997540 2.123053 1.099873 24 H 3.858854 2.994263 4.396006 2.137067 1.100623 25 H 3.510967 2.687776 2.707558 4.318078 3.510936 11 12 13 14 15 11 C 0.000000 12 Cl 1.784412 0.000000 13 H 4.239821 4.125774 0.000000 14 H 3.956128 5.628804 6.911733 0.000000 15 H 3.486460 4.977795 4.669041 2.662097 0.000000 16 H 2.946648 4.236601 5.064623 2.460135 1.750356 17 H 3.515785 4.324808 2.552014 4.744697 2.256094 18 H 2.881720 3.077489 2.504029 5.138152 3.260131 19 H 3.486453 4.977801 5.553119 4.016076 3.758477 20 H 2.946746 4.236700 6.099208 4.196219 4.595326 21 H 3.956124 5.628796 7.318286 2.405841 4.016148 22 H 4.239821 4.125760 2.404722 7.318301 5.553248 23 H 3.515768 4.324745 4.081948 5.715481 4.577591 24 H 2.881639 3.077353 4.136708 6.103091 5.251216 25 H 1.085381 2.375565 5.288650 3.458389 3.748180 16 17 18 19 20 16 H 0.000000 17 H 2.906618 0.000000 18 H 2.905477 1.748356 0.000000 19 H 4.595231 4.577331 5.251109 0.000000 20 H 4.803228 5.359119 5.486216 1.750365 0.000000 21 H 4.196179 5.715420 6.103108 2.662133 2.460143 22 H 6.099243 4.081920 4.136725 4.669002 5.064567 23 H 5.359198 4.220624 4.699631 2.256126 2.906457 24 H 5.486135 4.699581 4.508709 3.260246 2.905465 25 H 2.902266 4.286155 3.657645 3.748201 2.902410 21 22 23 24 25 21 H 0.000000 22 H 6.911732 0.000000 23 H 4.744712 2.552006 0.000000 24 H 5.138147 2.504058 1.748345 0.000000 25 H 3.458387 5.288650 4.286135 3.657563 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024745 1.379597 0.665990 2 6 0 2.794490 -0.048524 0.667934 3 6 0 1.593985 0.302994 1.504471 4 6 0 0.256828 0.209293 0.766525 5 6 0 0.256816 0.209316 -0.766515 6 6 0 -0.901873 0.860056 1.517018 7 6 0 1.593961 0.303094 -1.504467 8 6 0 2.794478 -0.048499 -0.667976 9 6 0 -2.024765 1.379596 -0.665947 10 6 0 -0.901917 0.860028 -1.516992 11 6 0 0.020518 -1.068292 -0.000010 12 17 0 -1.539629 -1.934355 -0.000015 13 1 0 -2.884649 1.776056 1.202394 14 1 0 3.709290 -0.295663 1.202885 15 1 0 1.713582 1.331095 1.879321 16 1 0 1.561255 -0.332575 2.401569 17 1 0 -0.500969 1.694940 2.110286 18 1 0 -1.300611 0.146859 2.254394 19 1 0 1.713540 1.331258 -1.879156 20 1 0 1.561225 -0.332343 -2.401658 21 1 0 3.709264 -0.295638 -1.202957 22 1 0 -2.884681 1.776059 -1.202328 23 1 0 -0.501057 1.694876 -2.110338 24 1 0 -1.300673 0.146782 -2.254315 25 1 0 0.831523 -1.789625 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082819 0.7218932 0.6822691 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.1143228079 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153293514 A.U. after 11 cycles Convg = 0.2928D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496374 0.000156041 -0.000039368 2 6 -0.000535675 0.000256503 0.000004495 3 6 0.000049441 0.000454171 0.000121870 4 6 0.001067390 -0.000444177 -0.000641469 5 6 0.001064505 0.000448625 -0.000633788 6 6 -0.000146082 -0.000441086 0.000178583 7 6 0.000049332 -0.000456491 0.000116100 8 6 -0.000534719 -0.000254729 0.000003178 9 6 0.000494893 -0.000155877 -0.000039830 10 6 -0.000142687 0.000443157 0.000179056 11 6 -0.003426376 0.000000835 -0.000117216 12 17 0.000704178 -0.000002675 0.000685169 13 1 -0.000092410 0.000061206 -0.000166834 14 1 0.000065672 -0.000006069 -0.000085908 15 1 -0.000228941 -0.000043339 0.000032168 16 1 0.000095655 0.000051851 -0.000055101 17 1 0.000053440 0.000008925 0.000073960 18 1 0.000001148 0.000240087 -0.000083052 19 1 -0.000229645 0.000045409 0.000033964 20 1 0.000095214 -0.000052541 -0.000055050 21 1 0.000066888 0.000005652 -0.000087602 22 1 -0.000093167 -0.000059966 -0.000166311 23 1 0.000052787 -0.000011034 0.000072752 24 1 0.000001550 -0.000241083 -0.000085214 25 1 0.001071236 -0.000003395 0.000755450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426376 RMS 0.000522867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000979298 RMS 0.000225466 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.73D-04 DEPred=-1.63D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.1917D+00 1.1231D+00 Trust test= 1.67D+00 RLast= 3.74D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00193 0.00827 0.01072 0.01222 0.01544 Eigenvalues --- 0.01626 0.01838 0.01878 0.02003 0.02078 Eigenvalues --- 0.02752 0.02919 0.03204 0.03815 0.04009 Eigenvalues --- 0.04269 0.04542 0.05688 0.05854 0.05891 Eigenvalues --- 0.05900 0.07842 0.09789 0.09800 0.09887 Eigenvalues --- 0.10043 0.10075 0.10210 0.10302 0.10464 Eigenvalues --- 0.11462 0.11695 0.15637 0.15996 0.16000 Eigenvalues --- 0.16015 0.16067 0.18432 0.18607 0.19578 Eigenvalues --- 0.21919 0.22007 0.22937 0.24044 0.27782 Eigenvalues --- 0.29917 0.30724 0.30886 0.31369 0.31731 Eigenvalues --- 0.32213 0.32277 0.32303 0.32304 0.32319 Eigenvalues --- 0.32413 0.32450 0.32750 0.32769 0.33359 Eigenvalues --- 0.33595 0.33909 0.34164 0.34218 0.34291 Eigenvalues --- 0.34640 0.35314 0.56560 0.57458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.03686590D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54274 -0.65873 0.00354 0.11246 Iteration 1 RMS(Cart)= 0.01532033 RMS(Int)= 0.00011820 Iteration 2 RMS(Cart)= 0.00016008 RMS(Int)= 0.00002375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83775 0.00039 0.00105 -0.00002 0.00103 2.83877 R2 2.51700 -0.00017 0.00083 -0.00110 -0.00027 2.51673 R3 2.05654 -0.00007 -0.00018 0.00005 -0.00013 2.05641 R4 2.84375 0.00037 0.00098 -0.00039 0.00059 2.84434 R5 2.52450 -0.00028 -0.00005 -0.00090 -0.00096 2.52354 R6 2.05634 -0.00006 -0.00002 -0.00008 -0.00010 2.05624 R7 2.89155 0.00026 0.00022 -0.00015 0.00008 2.89163 R8 2.08025 -0.00003 -0.00022 0.00028 0.00006 2.08031 R9 2.07853 -0.00008 0.00043 -0.00028 0.00015 2.07868 R10 2.89703 -0.00008 -0.00077 0.00067 -0.00009 2.89694 R11 2.88412 0.00034 0.00061 0.00007 0.00069 2.88481 R12 2.85069 0.00067 0.00482 -0.00147 0.00335 2.85404 R13 2.89154 0.00026 0.00022 -0.00014 0.00008 2.89162 R14 2.88411 0.00034 0.00063 0.00008 0.00070 2.88482 R15 2.85070 0.00067 0.00481 -0.00147 0.00334 2.85404 R16 2.07846 -0.00008 -0.00078 0.00046 -0.00032 2.07814 R17 2.07987 -0.00022 0.00057 -0.00110 -0.00052 2.07935 R18 2.84376 0.00036 0.00097 -0.00039 0.00058 2.84434 R19 2.08025 -0.00003 -0.00022 0.00028 0.00006 2.08032 R20 2.07853 -0.00008 0.00043 -0.00028 0.00015 2.07868 R21 2.05634 -0.00006 -0.00003 -0.00008 -0.00011 2.05624 R22 2.83775 0.00039 0.00105 -0.00003 0.00103 2.83878 R23 2.05654 -0.00007 -0.00018 0.00005 -0.00013 2.05641 R24 2.07846 -0.00008 -0.00078 0.00046 -0.00032 2.07814 R25 2.07988 -0.00022 0.00057 -0.00110 -0.00053 2.07935 R26 3.37205 0.00098 -0.00027 0.00389 0.00361 3.37566 R27 2.05107 -0.00050 -0.00131 -0.00023 -0.00153 2.04954 A1 2.17333 -0.00014 0.00025 0.00014 0.00037 2.17370 A2 2.02366 0.00010 -0.00100 0.00052 -0.00047 2.02318 A3 2.08620 0.00004 0.00075 -0.00066 0.00010 2.08630 A4 2.16022 -0.00018 0.00042 -0.00057 -0.00010 2.16012 A5 2.03804 0.00004 -0.00060 -0.00039 -0.00102 2.03702 A6 2.08474 0.00013 0.00014 0.00094 0.00104 2.08578 A7 1.99846 0.00037 0.00236 0.00105 0.00350 2.00196 A8 1.89735 -0.00024 -0.00278 -0.00009 -0.00294 1.89441 A9 1.92001 -0.00007 -0.00039 -0.00022 -0.00062 1.91938 A10 1.89268 0.00006 0.00384 -0.00015 0.00368 1.89636 A11 1.90918 -0.00017 -0.00143 -0.00099 -0.00245 1.90672 A12 1.83917 0.00001 -0.00189 0.00038 -0.00151 1.83767 A13 2.07405 -0.00018 0.00070 -0.00090 -0.00015 2.07390 A14 1.98252 0.00029 0.00184 0.00031 0.00212 1.98464 A15 2.01952 -0.00064 -0.00455 0.00006 -0.00446 2.01506 A16 2.08486 -0.00013 0.00067 -0.00024 0.00042 2.08529 A17 2.08525 0.00037 -0.00105 0.00098 -0.00009 2.08515 A18 2.07404 -0.00017 0.00070 -0.00090 -0.00015 2.07390 A19 2.08488 -0.00013 0.00066 -0.00024 0.00040 2.08528 A20 1.98252 0.00029 0.00184 0.00031 0.00212 1.98464 A21 2.01955 -0.00064 -0.00455 0.00005 -0.00446 2.01509 A22 2.08521 0.00037 -0.00105 0.00099 -0.00008 2.08513 A23 2.02254 0.00027 0.00017 0.00043 0.00060 2.02314 A24 1.89191 -0.00016 -0.00141 0.00007 -0.00133 1.89058 A25 1.91025 -0.00006 0.00180 -0.00202 -0.00021 1.91005 A26 1.88828 -0.00006 -0.00027 0.00048 0.00023 1.88850 A27 1.90519 -0.00006 0.00036 0.00013 0.00048 1.90566 A28 1.83646 0.00006 -0.00083 0.00103 0.00019 1.83665 A29 1.99846 0.00037 0.00236 0.00105 0.00349 2.00195 A30 1.89265 0.00007 0.00385 -0.00014 0.00370 1.89635 A31 1.90919 -0.00017 -0.00143 -0.00100 -0.00246 1.90673 A32 1.89733 -0.00024 -0.00277 -0.00009 -0.00292 1.89440 A33 1.92003 -0.00007 -0.00040 -0.00023 -0.00064 1.91939 A34 1.83919 0.00001 -0.00190 0.00037 -0.00152 1.83767 A35 2.16021 -0.00018 0.00042 -0.00057 -0.00009 2.16012 A36 2.08475 0.00013 0.00013 0.00094 0.00103 2.08578 A37 2.03805 0.00004 -0.00059 -0.00040 -0.00102 2.03703 A38 2.17332 -0.00014 0.00026 0.00014 0.00038 2.17370 A39 2.08620 0.00004 0.00074 -0.00065 0.00010 2.08630 A40 2.02367 0.00010 -0.00101 0.00051 -0.00048 2.02319 A41 2.02254 0.00027 0.00017 0.00043 0.00060 2.02314 A42 1.88829 -0.00006 -0.00029 0.00048 0.00022 1.88851 A43 1.90518 -0.00006 0.00036 0.00013 0.00048 1.90565 A44 1.89192 -0.00016 -0.00141 0.00007 -0.00133 1.89059 A45 1.91025 -0.00006 0.00179 -0.00202 -0.00022 1.91003 A46 1.83644 0.00006 -0.00080 0.00102 0.00022 1.83666 A47 2.15078 -0.00010 -0.00141 -0.00316 -0.00461 2.14617 A48 2.03287 0.00073 0.00580 0.00367 0.00950 2.04237 A49 2.15078 -0.00010 -0.00142 -0.00315 -0.00461 2.14617 A50 2.03287 0.00073 0.00579 0.00369 0.00951 2.04238 A51 1.90788 -0.00063 -0.00429 -0.00087 -0.00516 1.90272 D1 -0.07584 0.00001 0.02060 0.00517 0.02575 -0.05009 D2 2.05010 -0.00001 0.01930 0.00614 0.02543 2.07553 D3 -2.23885 -0.00006 0.01851 0.00634 0.02483 -2.21402 D4 3.06444 0.00011 0.02317 0.00612 0.02928 3.09372 D5 -1.09281 0.00009 0.02187 0.00710 0.02896 -1.06385 D6 0.90143 0.00004 0.02107 0.00729 0.02836 0.92979 D7 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 D8 3.14024 0.00010 0.00264 0.00099 0.00364 -3.13931 D9 -3.14021 -0.00010 -0.00263 -0.00100 -0.00364 3.13933 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 0.34105 -0.00002 -0.01241 0.00156 -0.01082 0.33023 D12 -1.77828 -0.00018 -0.01689 0.00112 -0.01575 -1.79403 D13 2.49927 -0.00002 -0.01285 0.00084 -0.01198 2.48729 D14 -2.82103 0.00000 -0.01495 -0.00008 -0.01502 -2.83605 D15 1.34283 -0.00015 -0.01943 -0.00052 -0.01995 1.32288 D16 -0.66281 0.00000 -0.01538 -0.00080 -0.01618 -0.67899 D17 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D18 3.12061 0.00002 -0.00263 -0.00170 -0.00435 3.11625 D19 -3.12055 -0.00002 0.00261 0.00168 0.00432 -3.11623 D20 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D21 -0.32297 0.00001 0.01164 -0.00143 0.01022 -0.31275 D22 -2.91530 0.00007 0.00576 0.00008 0.00584 -2.90946 D23 0.85944 -0.00011 0.01142 -0.00219 0.00923 0.86866 D24 1.79892 0.00000 0.01246 -0.00097 0.01152 1.81044 D25 -0.79341 0.00005 0.00657 0.00055 0.00714 -0.78627 D26 2.98132 -0.00013 0.01224 -0.00172 0.01053 2.99186 D27 -2.48698 -0.00004 0.01154 -0.00113 0.01042 -2.47656 D28 1.20388 0.00002 0.00566 0.00039 0.00604 1.20992 D29 -1.30457 -0.00016 0.01132 -0.00188 0.00943 -1.29514 D30 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D31 -2.55995 -0.00007 -0.00660 0.00147 -0.00512 -2.56506 D32 2.55985 0.00007 0.00661 -0.00143 0.00516 2.56501 D33 -0.00006 0.00000 0.00002 0.00002 0.00003 -0.00002 D34 2.66039 -0.00007 -0.01352 -0.00666 -0.02017 2.64023 D35 0.53253 0.00000 -0.01163 -0.00742 -0.01901 0.51351 D36 -1.45715 -0.00001 -0.01068 -0.00894 -0.01960 -1.47675 D37 0.07177 -0.00001 -0.01943 -0.00491 -0.02438 0.04739 D38 -2.05610 0.00006 -0.01754 -0.00567 -0.02323 -2.07933 D39 2.23741 0.00006 -0.01659 -0.00719 -0.02382 2.21359 D40 -1.14025 -0.00029 -0.02068 -0.00467 -0.02537 -1.16562 D41 3.01506 -0.00022 -0.01879 -0.00542 -0.02422 2.99085 D42 1.02539 -0.00022 -0.01784 -0.00695 -0.02481 1.00058 D43 2.40057 0.00011 -0.00085 0.00370 0.00282 2.40339 D44 -0.04595 0.00032 0.00042 0.00440 0.00481 -0.04114 D45 -0.06863 -0.00001 0.00418 0.00156 0.00571 -0.06292 D46 -2.51516 0.00020 0.00545 0.00227 0.00770 -2.50746 D47 0.32305 -0.00001 -0.01163 0.00140 -0.01024 0.31281 D48 -1.79879 0.00000 -0.01246 0.00091 -0.01158 -1.81037 D49 2.48710 0.00004 -0.01154 0.00107 -0.01047 2.47663 D50 2.91539 -0.00007 -0.00578 -0.00011 -0.00589 2.90950 D51 0.79356 -0.00005 -0.00661 -0.00060 -0.00723 0.78633 D52 -1.20374 -0.00002 -0.00569 -0.00044 -0.00613 -1.20986 D53 -0.85937 0.00011 -0.01142 0.00217 -0.00925 -0.86862 D54 -2.98120 0.00013 -0.01225 0.00168 -0.01059 -2.99179 D55 1.30469 0.00016 -0.01133 0.00184 -0.00949 1.29520 D56 -0.07168 0.00001 0.01941 0.00488 0.02433 -0.04735 D57 2.05621 -0.00006 0.01751 0.00564 0.02318 2.07939 D58 -2.23732 -0.00006 0.01660 0.00716 0.02379 -2.21353 D59 -2.66032 0.00007 0.01353 0.00663 0.02014 -2.64018 D60 -0.53242 0.00000 0.01163 0.00739 0.01898 -0.51344 D61 1.45723 0.00001 0.01071 0.00891 0.01960 1.47683 D62 1.14033 0.00029 0.02066 0.00464 0.02532 1.16565 D63 -3.01496 0.00022 0.01876 0.00540 0.02416 -2.99080 D64 -1.02531 0.00022 0.01784 0.00692 0.02478 -1.00053 D65 -2.40059 -0.00011 0.00087 -0.00370 -0.00281 -2.40340 D66 0.04593 -0.00032 -0.00043 -0.00437 -0.00479 0.04115 D67 0.06860 0.00001 -0.00414 -0.00157 -0.00567 0.06293 D68 2.51512 -0.00020 -0.00544 -0.00223 -0.00765 2.50747 D69 -0.34112 0.00002 0.01241 -0.00153 0.01085 -0.33027 D70 2.82098 0.00000 0.01497 0.00010 0.01505 2.83603 D71 1.77814 0.00018 0.01691 -0.00106 0.01582 1.79396 D72 -1.34295 0.00016 0.01947 0.00056 0.02002 -1.32292 D73 -2.49939 0.00002 0.01285 -0.00080 0.01204 -2.48735 D74 0.66271 0.00000 0.01541 0.00083 0.01624 0.67895 D75 0.07578 -0.00001 -0.02062 -0.00514 -0.02574 0.05004 D76 -2.05018 0.00001 -0.01930 -0.00612 -0.02541 -2.07559 D77 2.23879 0.00006 -0.01854 -0.00631 -0.02484 2.21395 D78 -3.06448 -0.00011 -0.02316 -0.00611 -0.02926 -3.09374 D79 1.09274 -0.00009 -0.02184 -0.00709 -0.02893 1.06381 D80 -0.90148 -0.00004 -0.02107 -0.00728 -0.02835 -0.92983 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.071653 0.001800 NO RMS Displacement 0.015312 0.001200 NO Predicted change in Energy=-4.533717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119186 -0.668320 -0.732734 2 6 0 -4.864696 -0.671951 -0.097215 3 6 0 -3.621196 -1.508136 -0.238676 4 6 0 -2.316498 -0.771675 0.072537 5 6 0 -2.316330 0.761307 0.078305 6 6 0 -1.065667 -1.521331 -0.378978 7 6 0 -3.620853 1.500374 -0.227395 8 6 0 -4.864543 0.663439 -0.092197 9 6 0 0.119336 0.663466 -0.727723 10 6 0 -1.065316 1.514061 -0.367530 11 6 0 -2.296154 -0.010084 1.376588 12 17 0 -0.893718 -0.014397 2.482980 13 1 0 1.025032 -1.203839 -1.009961 14 1 0 -5.808287 -1.208066 -0.018430 15 1 0 -3.572154 -1.890918 -1.269672 16 1 0 -3.694456 -2.401301 0.399187 17 1 0 -1.327909 -2.129852 -1.256636 18 1 0 -0.777128 -2.244549 0.398490 19 1 0 -3.571712 1.890827 -1.255507 20 1 0 -3.693910 2.388771 0.417114 21 1 0 -5.808013 1.199159 -0.009383 22 1 0 1.025305 1.200850 -1.000912 23 1 0 -1.327409 2.129276 -1.240550 24 1 0 -0.776598 2.231291 0.415400 25 1 0 -3.208713 -0.012200 1.962697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.024239 0.000000 3 C 3.865210 1.505160 0.000000 4 C 2.567431 2.555791 1.530184 0.000000 5 C 2.938258 2.929028 2.636954 1.532994 0.000000 6 C 1.502215 3.903007 2.559412 1.526575 2.642671 7 C 4.352756 2.506609 3.008530 2.636950 1.530180 8 C 5.198214 1.335400 2.506612 2.929031 2.555786 9 C 1.331795 5.198216 4.352770 2.938254 2.567435 10 C 2.509821 4.391697 3.960151 2.642670 1.526579 11 C 3.273588 3.034398 2.570792 1.510293 1.510295 12 Cl 3.434298 4.781051 4.132530 2.899657 2.899656 13 H 1.088206 5.983720 4.719631 3.538982 4.026267 14 H 5.994705 1.088113 2.218539 3.520127 4.010181 15 H 3.925435 2.128661 1.100854 2.151952 3.229309 16 H 4.339163 2.146282 1.099991 2.158969 3.464721 17 H 2.122412 3.997323 2.584945 2.142114 3.334343 18 H 2.137182 4.407607 3.006162 2.155288 3.392173 19 H 4.521643 3.095364 3.548146 3.229269 2.151942 20 H 5.020723 3.317121 3.952370 3.464739 2.158971 21 H 6.256389 2.097288 3.487720 4.010184 3.520122 22 H 2.094461 6.246292 5.432272 4.026263 3.538987 23 H 3.190150 4.654727 4.415425 3.334369 2.142121 24 H 3.244746 5.040251 4.743718 3.392146 2.155286 25 H 4.332522 2.724113 2.693327 2.223860 2.223869 6 7 8 9 10 6 C 0.000000 7 C 3.960133 0.000000 8 C 4.391689 1.505159 0.000000 9 C 2.509820 3.865198 5.024236 0.000000 10 C 3.035414 2.559412 3.903011 1.502215 0.000000 11 C 2.622971 2.570811 3.034401 3.273589 2.622962 12 Cl 3.239015 4.132545 4.781052 3.434297 3.238987 13 H 2.206799 5.432257 6.246288 2.094462 3.488445 14 H 4.766611 3.487718 2.097290 6.256392 5.479746 15 H 2.685593 3.548179 3.095393 4.521690 4.323422 16 H 2.879309 3.952352 3.317106 5.020731 4.778105 17 H 1.099705 4.415367 4.654694 3.190124 3.759995 18 H 1.100344 4.743728 5.040252 3.244774 3.846686 19 H 4.323354 1.100855 2.128657 3.925406 2.685606 20 H 4.778109 1.099990 2.146287 4.339145 2.879287 21 H 5.479737 2.218543 1.088113 5.994702 4.766614 22 H 3.488443 4.719621 5.983718 1.088206 2.206800 23 H 3.760020 2.584934 3.997338 2.122419 1.099703 24 H 3.846657 3.006195 4.407619 2.137171 1.100344 25 H 3.514764 2.693370 2.724125 4.332528 3.514766 11 12 13 14 15 11 C 0.000000 12 Cl 1.786322 0.000000 13 H 4.260392 4.158967 0.000000 14 H 3.964381 5.642241 6.904882 0.000000 15 H 3.488324 4.977725 4.655496 2.651827 0.000000 16 H 2.937428 4.228905 5.068844 2.463025 1.749439 17 H 3.516359 4.318379 2.540606 4.738843 2.256966 18 H 2.873491 3.054876 2.512885 5.153706 3.274140 19 H 3.488329 4.977732 5.546829 4.016934 3.781771 20 H 2.937485 4.228959 6.100148 4.194940 4.601718 21 H 3.964385 5.642242 7.312049 2.407242 4.016961 22 H 4.260393 4.158963 2.404706 7.312053 5.546881 23 H 3.516353 4.318345 4.086173 5.719239 4.604529 24 H 2.873446 3.054786 4.132510 6.110259 5.258061 25 H 1.084570 2.372741 5.308605 3.480337 3.756312 16 17 18 19 20 16 H 0.000000 17 H 2.901031 0.000000 18 H 2.921537 1.748130 0.000000 19 H 4.601677 4.604401 5.258017 0.000000 20 H 4.790105 5.368180 5.475000 1.749440 0.000000 21 H 4.194922 5.719204 6.110262 2.651843 2.463028 22 H 6.100157 4.086145 4.132538 4.655476 5.068820 23 H 5.368219 4.259158 4.703149 2.256984 2.900951 24 H 5.474949 4.703106 4.475872 3.274219 2.921560 25 H 2.896259 4.287887 3.652770 3.756344 2.896361 21 22 23 24 25 21 H 0.000000 22 H 6.904880 0.000000 23 H 4.738850 2.540603 0.000000 24 H 5.153724 2.512887 1.748133 0.000000 25 H 3.480353 5.308613 4.287892 3.652747 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017875 1.396540 0.665916 2 6 0 2.796675 -0.039803 0.667691 3 6 0 1.592045 0.298593 1.504268 4 6 0 0.254659 0.206089 0.766498 5 6 0 0.254658 0.206102 -0.766496 6 6 0 -0.906800 0.851933 1.517716 7 6 0 1.592038 0.298661 -1.504262 8 6 0 2.796670 -0.039784 -0.667709 9 6 0 -2.017879 1.396553 -0.665879 10 6 0 -0.906821 0.851937 -1.517697 11 6 0 0.023391 -1.074524 -0.000008 12 17 0 -1.540084 -1.938524 -0.000020 13 1 0 -2.867071 1.815187 1.202380 14 1 0 3.714566 -0.272742 1.203606 15 1 0 1.710783 1.322445 1.890931 16 1 0 1.560120 -0.346004 2.395029 17 1 0 -0.505968 1.673103 2.129571 18 1 0 -1.318268 0.128960 2.237966 19 1 0 1.710767 1.322547 -1.890840 20 1 0 1.560115 -0.345863 -2.395076 21 1 0 3.714558 -0.272708 -1.203636 22 1 0 -2.867080 1.815210 -1.202327 23 1 0 -0.506010 1.673087 -2.129588 24 1 0 -1.318318 0.128939 -2.237906 25 1 0 0.828670 -1.801034 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037347 0.7221584 0.6811804 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6965751450 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153351864 A.U. after 11 cycles Convg = 0.2637D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069702 0.000004312 -0.000006193 2 6 -0.000078140 -0.000027916 -0.000014110 3 6 -0.000146509 -0.000066487 -0.000026366 4 6 0.000380669 -0.000016685 0.000288878 5 6 0.000383423 0.000013404 0.000288611 6 6 -0.000139597 -0.000312194 0.000025186 7 6 -0.000147032 0.000067533 -0.000025800 8 6 -0.000078993 0.000027465 -0.000014834 9 6 0.000070037 -0.000004522 -0.000005718 10 6 -0.000139534 0.000310643 0.000029181 11 6 -0.001215852 0.000004497 -0.001106560 12 17 0.000555304 -0.000001152 0.000284350 13 1 -0.000013499 0.000009542 -0.000006856 14 1 0.000045591 -0.000023083 0.000035577 15 1 0.000073194 0.000084312 -0.000003760 16 1 0.000007556 0.000003078 -0.000063006 17 1 -0.000013271 0.000022478 0.000066660 18 1 0.000049851 0.000119994 0.000012761 19 1 0.000073099 -0.000083804 -0.000003867 20 1 0.000007434 -0.000002948 -0.000062681 21 1 0.000045927 0.000023039 0.000035386 22 1 -0.000013704 -0.000009271 -0.000006741 23 1 -0.000013472 -0.000022765 0.000065738 24 1 0.000049360 -0.000119128 0.000011271 25 1 0.000188454 -0.000000344 0.000202893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215852 RMS 0.000231663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000615002 RMS 0.000077394 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.83D-05 DEPred=-4.53D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.1917D+00 4.5837D-01 Trust test= 1.29D+00 RLast= 1.53D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00192 0.00792 0.01072 0.01223 0.01548 Eigenvalues --- 0.01633 0.01837 0.01877 0.02003 0.02077 Eigenvalues --- 0.02750 0.02920 0.03199 0.03806 0.03940 Eigenvalues --- 0.04231 0.04523 0.05603 0.05863 0.05885 Eigenvalues --- 0.05891 0.07080 0.09834 0.09893 0.09897 Eigenvalues --- 0.10050 0.10080 0.10217 0.10331 0.10458 Eigenvalues --- 0.11476 0.11694 0.15678 0.15994 0.16000 Eigenvalues --- 0.16008 0.16031 0.18478 0.18650 0.19115 Eigenvalues --- 0.21931 0.22000 0.22404 0.24312 0.27361 Eigenvalues --- 0.29934 0.30736 0.31154 0.31351 0.31933 Eigenvalues --- 0.32271 0.32282 0.32302 0.32304 0.32319 Eigenvalues --- 0.32414 0.32450 0.32767 0.32930 0.33367 Eigenvalues --- 0.33597 0.34058 0.34165 0.34231 0.34291 Eigenvalues --- 0.35033 0.35611 0.56688 0.57462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.57080013D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53726 -0.69258 0.07600 0.22456 -0.14524 Iteration 1 RMS(Cart)= 0.00437999 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83877 0.00009 0.00006 0.00042 0.00048 2.83925 R2 2.51673 0.00006 -0.00059 0.00078 0.00019 2.51691 R3 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R4 2.84434 0.00006 -0.00019 0.00028 0.00009 2.84443 R5 2.52354 0.00011 -0.00038 0.00033 -0.00005 2.52349 R6 2.05624 -0.00003 -0.00011 0.00006 -0.00005 2.05619 R7 2.89163 0.00006 -0.00040 0.00060 0.00020 2.89183 R8 2.08031 -0.00003 0.00026 -0.00030 -0.00003 2.08028 R9 2.07868 -0.00004 -0.00009 0.00007 -0.00002 2.07866 R10 2.89694 0.00008 0.00034 0.00051 0.00083 2.89777 R11 2.88481 -0.00001 -0.00031 0.00018 -0.00014 2.88467 R12 2.85404 -0.00029 -0.00035 -0.00067 -0.00101 2.85303 R13 2.89162 0.00006 -0.00040 0.00060 0.00020 2.89182 R14 2.88482 -0.00002 -0.00031 0.00017 -0.00014 2.88468 R15 2.85404 -0.00029 -0.00035 -0.00068 -0.00102 2.85303 R16 2.07814 -0.00006 0.00023 -0.00047 -0.00024 2.07790 R17 2.07935 -0.00006 -0.00057 0.00039 -0.00018 2.07917 R18 2.84434 0.00006 -0.00019 0.00028 0.00009 2.84442 R19 2.08032 -0.00003 0.00026 -0.00030 -0.00003 2.08028 R20 2.07868 -0.00004 -0.00009 0.00007 -0.00002 2.07866 R21 2.05624 -0.00003 -0.00011 0.00006 -0.00005 2.05619 R22 2.83878 0.00009 0.00006 0.00042 0.00048 2.83925 R23 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R24 2.07814 -0.00006 0.00023 -0.00047 -0.00024 2.07790 R25 2.07935 -0.00006 -0.00058 0.00040 -0.00018 2.07917 R26 3.37566 0.00062 0.00258 0.00105 0.00363 3.37929 R27 2.04954 -0.00005 -0.00016 -0.00017 -0.00033 2.04921 A1 2.17370 0.00001 0.00017 0.00026 0.00043 2.17412 A2 2.02318 0.00000 0.00001 -0.00032 -0.00031 2.02287 A3 2.08630 -0.00001 -0.00017 0.00006 -0.00011 2.08619 A4 2.16012 0.00000 -0.00033 -0.00014 -0.00046 2.15967 A5 2.03702 -0.00004 -0.00055 0.00019 -0.00037 2.03665 A6 2.08578 0.00004 0.00085 -0.00003 0.00082 2.08660 A7 2.00196 -0.00001 0.00054 -0.00019 0.00036 2.00232 A8 1.89441 0.00006 -0.00029 0.00020 -0.00008 1.89433 A9 1.91938 0.00000 0.00003 0.00014 0.00017 1.91955 A10 1.89636 -0.00007 0.00032 -0.00056 -0.00024 1.89611 A11 1.90672 0.00002 -0.00069 0.00046 -0.00024 1.90648 A12 1.83767 0.00001 0.00006 -0.00005 0.00001 1.83767 A13 2.07390 0.00001 -0.00041 -0.00022 -0.00062 2.07328 A14 1.98464 -0.00003 0.00030 0.00003 0.00034 1.98497 A15 2.01506 -0.00003 -0.00076 0.00024 -0.00053 2.01453 A16 2.08529 0.00003 0.00006 0.00036 0.00040 2.08569 A17 2.08515 0.00010 0.00070 -0.00029 0.00042 2.08558 A18 2.07390 0.00001 -0.00041 -0.00022 -0.00062 2.07328 A19 2.08528 0.00003 0.00005 0.00036 0.00040 2.08568 A20 1.98464 -0.00003 0.00030 0.00003 0.00034 1.98497 A21 2.01509 -0.00004 -0.00077 0.00023 -0.00055 2.01454 A22 2.08513 0.00010 0.00071 -0.00029 0.00043 2.08556 A23 2.02314 -0.00004 -0.00001 -0.00048 -0.00049 2.02264 A24 1.89058 0.00004 -0.00041 0.00052 0.00011 1.89069 A25 1.91005 -0.00003 -0.00032 -0.00027 -0.00060 1.90945 A26 1.88850 -0.00002 -0.00012 0.00013 0.00000 1.88850 A27 1.90566 0.00004 0.00038 0.00000 0.00039 1.90605 A28 1.83665 0.00002 0.00055 0.00016 0.00072 1.83737 A29 2.00195 -0.00001 0.00054 -0.00019 0.00036 2.00232 A30 1.89635 -0.00007 0.00033 -0.00056 -0.00023 1.89611 A31 1.90673 0.00002 -0.00070 0.00046 -0.00025 1.90648 A32 1.89440 0.00006 -0.00029 0.00020 -0.00008 1.89433 A33 1.91939 0.00000 0.00002 0.00014 0.00016 1.91955 A34 1.83767 0.00001 0.00005 -0.00005 0.00000 1.83767 A35 2.16012 0.00000 -0.00033 -0.00014 -0.00045 2.15966 A36 2.08578 0.00004 0.00085 -0.00003 0.00082 2.08660 A37 2.03703 -0.00004 -0.00056 0.00018 -0.00038 2.03665 A38 2.17370 0.00001 0.00018 0.00026 0.00043 2.17413 A39 2.08630 -0.00001 -0.00017 0.00006 -0.00011 2.08619 A40 2.02319 0.00000 0.00000 -0.00032 -0.00032 2.02287 A41 2.02314 -0.00004 -0.00001 -0.00048 -0.00050 2.02264 A42 1.88851 -0.00002 -0.00013 0.00013 -0.00001 1.88850 A43 1.90565 0.00004 0.00039 0.00000 0.00039 1.90605 A44 1.89059 0.00004 -0.00041 0.00052 0.00011 1.89070 A45 1.91003 -0.00003 -0.00032 -0.00026 -0.00059 1.90944 A46 1.83666 0.00002 0.00055 0.00016 0.00072 1.83738 A47 2.14617 -0.00017 -0.00221 -0.00068 -0.00290 2.14327 A48 2.04237 0.00013 0.00341 0.00078 0.00417 2.04655 A49 2.14617 -0.00017 -0.00221 -0.00069 -0.00290 2.14326 A50 2.04238 0.00013 0.00342 0.00076 0.00416 2.04655 A51 1.90272 -0.00001 -0.00149 -0.00029 -0.00175 1.90097 D1 -0.05009 0.00003 0.00520 0.00343 0.00866 -0.04143 D2 2.07553 0.00000 0.00470 0.00368 0.00840 2.08393 D3 -2.21402 0.00003 0.00497 0.00402 0.00900 -2.20502 D4 3.09372 0.00002 0.00465 0.00322 0.00788 3.10161 D5 -1.06385 0.00000 0.00415 0.00347 0.00763 -1.05622 D6 0.92979 0.00003 0.00442 0.00381 0.00823 0.93802 D7 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D8 -3.13931 -0.00001 -0.00057 -0.00022 -0.00080 -3.14010 D9 3.13933 0.00001 0.00057 0.00021 0.00079 3.14012 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33023 -0.00002 0.00061 0.00191 0.00251 0.33274 D12 -1.79403 0.00005 0.00003 0.00262 0.00264 -1.79138 D13 2.48729 0.00000 0.00009 0.00250 0.00259 2.48988 D14 -2.83605 0.00000 -0.00076 0.00268 0.00192 -2.83413 D15 1.32288 0.00006 -0.00133 0.00339 0.00205 1.32493 D16 -0.67899 0.00002 -0.00127 0.00327 0.00200 -0.67699 D17 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D18 3.11625 0.00001 -0.00142 0.00079 -0.00063 3.11563 D19 -3.11623 -0.00001 0.00140 -0.00080 0.00060 -3.11563 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.31275 0.00001 -0.00055 -0.00179 -0.00236 -0.31511 D22 -2.90946 -0.00001 -0.00052 -0.00221 -0.00272 -2.91218 D23 0.86866 -0.00009 -0.00116 -0.00205 -0.00320 0.86546 D24 1.81044 0.00002 -0.00029 -0.00209 -0.00240 1.80804 D25 -0.78627 0.00000 -0.00025 -0.00250 -0.00276 -0.78903 D26 2.99186 -0.00008 -0.00090 -0.00235 -0.00324 2.98861 D27 -2.47656 0.00001 -0.00042 -0.00221 -0.00265 -2.47921 D28 1.20992 -0.00001 -0.00039 -0.00263 -0.00301 1.20691 D29 -1.29514 -0.00009 -0.00103 -0.00247 -0.00349 -1.29863 D30 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D31 -2.56506 -0.00001 0.00000 -0.00032 -0.00032 -2.56538 D32 2.56501 0.00001 0.00002 0.00033 0.00035 2.56536 D33 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D34 2.64023 -0.00001 -0.00515 -0.00303 -0.00818 2.63204 D35 0.51351 -0.00002 -0.00450 -0.00349 -0.00799 0.50552 D36 -1.47675 -0.00005 -0.00528 -0.00375 -0.00904 -1.48579 D37 0.04739 -0.00003 -0.00497 -0.00325 -0.00819 0.03919 D38 -2.07933 -0.00003 -0.00431 -0.00370 -0.00800 -2.08733 D39 2.21359 -0.00007 -0.00510 -0.00396 -0.00905 2.20455 D40 -1.16562 0.00001 -0.00510 -0.00298 -0.00806 -1.17368 D41 2.99085 0.00001 -0.00444 -0.00343 -0.00786 2.98298 D42 1.00058 -0.00003 -0.00523 -0.00369 -0.00891 0.99167 D43 2.40339 0.00007 0.00207 0.00084 0.00288 2.40627 D44 -0.04114 0.00015 0.00292 0.00121 0.00413 -0.03701 D45 -0.06292 0.00005 0.00156 0.00086 0.00243 -0.06050 D46 -2.50746 0.00012 0.00242 0.00123 0.00368 -2.50377 D47 0.31281 -0.00001 0.00053 0.00178 0.00232 0.31513 D48 -1.81037 -0.00002 0.00025 0.00207 0.00235 -1.80802 D49 2.47663 -0.00001 0.00039 0.00219 0.00260 2.47923 D50 2.90950 0.00001 0.00049 0.00220 0.00269 2.91219 D51 0.78633 0.00000 0.00022 0.00249 0.00271 0.78904 D52 -1.20986 0.00001 0.00035 0.00262 0.00296 -1.20690 D53 -0.86862 0.00009 0.00114 0.00203 0.00316 -0.86545 D54 -2.99179 0.00008 0.00086 0.00233 0.00319 -2.98860 D55 1.29520 0.00009 0.00100 0.00245 0.00344 1.29864 D56 -0.04735 0.00003 0.00495 0.00324 0.00818 -0.03917 D57 2.07939 0.00003 0.00429 0.00369 0.00797 2.08736 D58 -2.21353 0.00007 0.00508 0.00395 0.00901 -2.20451 D59 -2.64018 0.00001 0.00514 0.00302 0.00816 -2.63202 D60 -0.51344 0.00002 0.00448 0.00347 0.00795 -0.50549 D61 1.47683 0.00005 0.00527 0.00372 0.00899 1.48582 D62 1.16565 -0.00001 0.00508 0.00298 0.00805 1.17370 D63 -2.99080 -0.00001 0.00442 0.00343 0.00784 -2.98296 D64 -1.00053 0.00003 0.00521 0.00368 0.00888 -0.99164 D65 -2.40340 -0.00007 -0.00207 -0.00082 -0.00286 -2.40626 D66 0.04115 -0.00015 -0.00290 -0.00123 -0.00414 0.03701 D67 0.06293 -0.00005 -0.00156 -0.00086 -0.00243 0.06050 D68 2.50747 -0.00012 -0.00240 -0.00127 -0.00370 2.50377 D69 -0.33027 0.00002 -0.00059 -0.00190 -0.00248 -0.33275 D70 2.83603 0.00000 0.00077 -0.00267 -0.00190 2.83413 D71 1.79396 -0.00005 0.00001 -0.00261 -0.00259 1.79138 D72 -1.32292 -0.00006 0.00136 -0.00338 -0.00201 -1.32493 D73 -2.48735 0.00000 -0.00006 -0.00248 -0.00254 -2.48989 D74 0.67895 -0.00002 0.00130 -0.00326 -0.00197 0.67698 D75 0.05004 -0.00003 -0.00519 -0.00343 -0.00864 0.04140 D76 -2.07559 0.00000 -0.00469 -0.00367 -0.00837 -2.08396 D77 2.21395 -0.00003 -0.00496 -0.00400 -0.00897 2.20498 D78 -3.09374 -0.00002 -0.00465 -0.00322 -0.00788 -3.10162 D79 1.06381 0.00000 -0.00414 -0.00347 -0.00761 1.05621 D80 -0.92983 -0.00003 -0.00441 -0.00380 -0.00821 -0.93804 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.017695 0.001800 NO RMS Displacement 0.004380 0.001200 NO Predicted change in Energy=-5.486189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117418 -0.668358 -0.736736 2 6 0 -4.864840 -0.671935 -0.098154 3 6 0 -3.620997 -1.507570 -0.240320 4 6 0 -2.316354 -0.771902 0.073497 5 6 0 -2.316185 0.761522 0.079265 6 6 0 -1.064870 -1.522072 -0.375103 7 6 0 -3.620656 1.499823 -0.229021 8 6 0 -4.864689 0.663427 -0.093137 9 6 0 0.117566 0.663525 -0.731730 10 6 0 -1.064523 1.514764 -0.363668 11 6 0 -2.299177 -0.010082 1.376840 12 17 0 -0.894087 -0.014391 2.482969 13 1 0 1.021684 -1.203750 -1.019316 14 1 0 -5.807979 -1.208811 -0.019495 15 1 0 -3.570988 -1.887989 -1.272126 16 1 0 -3.694482 -2.402192 0.395452 17 1 0 -1.327367 -2.136898 -1.248117 18 1 0 -0.772657 -2.238802 0.406853 19 1 0 -3.570555 1.887969 -1.257941 20 1 0 -3.693940 2.389663 0.413450 21 1 0 -5.807707 1.199909 -0.010447 22 1 0 1.021953 1.200824 -1.010276 23 1 0 -1.326877 2.136221 -1.232015 24 1 0 -0.772139 2.225499 0.423677 25 1 0 -3.209952 -0.012194 1.965397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.023017 0.000000 3 C 3.863477 1.505205 0.000000 4 C 2.567186 2.556216 1.530289 0.000000 5 C 2.938170 2.929492 2.636940 1.533435 0.000000 6 C 1.502468 3.903743 2.559720 1.526503 2.643302 7 C 4.351090 2.506323 3.007415 2.636941 1.530286 8 C 5.197044 1.335372 2.506325 2.929496 2.556212 9 C 1.331893 5.197042 4.351091 2.938164 2.567189 10 C 2.510416 4.392557 3.960464 2.643300 1.526506 11 C 3.277265 3.032538 2.569997 1.509758 1.509756 12 Cl 3.437633 4.781364 4.133029 2.898659 2.898654 13 H 1.088206 5.981850 4.717375 3.538818 4.026232 14 H 5.993067 1.088087 2.218312 3.520083 4.010560 15 H 3.921540 2.128626 1.100837 2.151850 3.228111 16 H 4.338042 2.146433 1.099980 2.158874 3.465367 17 H 2.122621 3.997780 2.583108 2.141955 3.337745 18 H 2.136896 4.410903 3.011075 2.155440 3.389947 19 H 4.517478 3.094090 3.545107 3.228105 2.151847 20 H 5.020047 3.317549 3.952362 3.465373 2.158873 21 H 6.255000 2.097735 3.487834 4.010565 3.520079 22 H 2.094480 6.244479 5.430029 4.026227 3.538820 23 H 3.193268 4.657098 4.418559 3.337755 2.141957 24 H 3.242265 5.041590 4.742646 3.389932 2.155440 25 H 4.336297 2.726198 2.696349 2.225974 2.225972 6 7 8 9 10 6 C 0.000000 7 C 3.960459 0.000000 8 C 4.392555 1.505204 0.000000 9 C 2.510413 3.863472 5.023014 0.000000 10 C 3.036857 2.559720 3.903744 1.502468 0.000000 11 C 2.622772 2.570003 3.032540 3.277264 2.622764 12 Cl 3.235869 4.133028 4.781364 3.437630 3.235847 13 H 2.206818 5.430027 6.244481 2.094481 3.488904 14 H 4.766726 3.487833 2.097736 6.254998 5.480573 15 H 2.686852 3.545110 3.094092 4.517486 4.322775 16 H 2.878060 3.952359 3.317549 5.020047 4.778650 17 H 1.099576 4.418537 4.657086 3.193251 3.766426 18 H 1.100248 4.742653 5.041592 3.242279 3.842935 19 H 4.322758 1.100837 2.128627 3.921530 2.686857 20 H 4.778651 1.099980 2.146433 4.338037 2.878054 21 H 5.480571 2.218313 1.088087 5.993064 4.766728 22 H 3.488902 4.717370 5.981847 1.088206 2.206817 23 H 3.766438 2.583102 3.997784 2.122625 1.099575 24 H 3.842919 3.011091 4.410910 2.136891 1.100248 25 H 3.515544 2.696358 2.726202 4.336296 3.515538 11 12 13 14 15 11 C 0.000000 12 Cl 1.788244 0.000000 13 H 4.265504 4.165424 0.000000 14 H 3.962120 5.642278 6.902461 0.000000 15 H 3.487271 4.977640 4.650240 2.652262 0.000000 16 H 2.938059 4.231020 5.067549 2.462359 1.749420 17 H 3.515417 4.314368 2.537943 4.737799 2.257514 18 H 2.870250 3.045162 2.514945 5.157240 3.282178 19 H 3.487273 4.977636 5.541148 4.016200 3.775984 20 H 2.938071 4.231024 6.099389 4.195905 4.599412 21 H 3.962124 5.642279 7.309991 2.408737 4.016200 22 H 4.265503 4.165419 2.404590 7.309990 5.541158 23 H 3.515410 4.314342 4.088568 5.721863 4.607810 24 H 2.870224 3.045104 4.130348 6.111511 5.256433 25 H 1.084396 2.372997 5.313667 3.481585 3.759057 16 17 18 19 20 16 H 0.000000 17 H 2.893948 0.000000 18 H 2.926412 1.748431 0.000000 19 H 4.599407 4.607769 5.256426 0.000000 20 H 4.791889 5.371334 5.473265 1.749420 0.000000 21 H 4.195904 5.721849 6.111514 2.652266 2.462360 22 H 6.099389 4.088552 4.130364 4.650229 5.067542 23 H 5.371350 4.273149 4.704666 2.257518 2.893920 24 H 5.473245 4.704644 4.464333 3.282209 2.926427 25 H 2.900274 4.287793 3.650651 3.759064 2.900293 21 22 23 24 25 21 H 0.000000 22 H 6.902457 0.000000 23 H 4.737799 2.537940 0.000000 24 H 5.157251 2.514944 1.748434 0.000000 25 H 3.481592 5.313667 4.287785 3.650630 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015663 1.400324 0.665890 2 6 0 2.796641 -0.039267 0.667684 3 6 0 1.591821 0.300052 1.503694 4 6 0 0.254056 0.205060 0.766710 5 6 0 0.254058 0.204991 -0.766725 6 6 0 -0.908455 0.848293 1.518394 7 6 0 1.591816 0.299930 -1.503721 8 6 0 2.796639 -0.039321 -0.667689 9 6 0 -2.015663 1.400267 -0.666003 10 6 0 -0.908466 0.848145 -1.518463 11 6 0 0.025900 -1.075386 0.000049 12 17 0 -1.540238 -1.938537 0.000080 13 1 0 -2.862389 1.824112 1.202221 14 1 0 3.714082 -0.272074 1.204375 15 1 0 1.709841 1.324878 1.887939 16 1 0 1.560389 -0.342471 2.395955 17 1 0 -0.508049 1.664809 2.136491 18 1 0 -1.324347 0.121594 2.232178 19 1 0 1.709831 1.324728 -1.888045 20 1 0 1.560384 -0.342661 -2.395934 21 1 0 3.714079 -0.272170 -1.204362 22 1 0 -2.862390 1.824008 -1.202369 23 1 0 -0.508068 1.664590 -2.136658 24 1 0 -1.324375 0.121364 -2.232154 25 1 0 0.828948 -1.804103 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032348 0.7223247 0.6812043 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6781942870 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153363559 A.U. after 8 cycles Convg = 0.4157D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012205 0.000048827 0.000017279 2 6 -0.000017602 -0.000073770 -0.000038566 3 6 -0.000092474 -0.000099521 -0.000067284 4 6 0.000053601 0.000083214 0.000221961 5 6 0.000057024 -0.000084582 0.000220434 6 6 -0.000024863 -0.000099096 -0.000022425 7 6 -0.000093206 0.000100606 -0.000066375 8 6 -0.000018078 0.000073675 -0.000038160 9 6 -0.000011498 -0.000048536 0.000017409 10 6 -0.000025663 0.000098154 -0.000021324 11 6 -0.000131057 0.000001411 -0.000398255 12 17 0.000146133 -0.000000466 0.000072497 13 1 -0.000002365 0.000014429 -0.000004571 14 1 0.000004030 0.000028134 0.000051981 15 1 0.000069802 0.000068011 -0.000018242 16 1 -0.000006284 0.000007271 -0.000053461 17 1 -0.000003187 -0.000013130 0.000046357 18 1 0.000027386 0.000056397 0.000021191 19 1 0.000069734 -0.000067906 -0.000018752 20 1 -0.000006252 -0.000006987 -0.000053514 21 1 0.000004181 -0.000028389 0.000051814 22 1 -0.000002405 -0.000014444 -0.000004513 23 1 -0.000003002 0.000013094 0.000046065 24 1 0.000027154 -0.000056124 0.000020367 25 1 -0.000008905 -0.000000271 0.000018088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398255 RMS 0.000077905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162847 RMS 0.000033706 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.17D-05 DEPred=-5.49D-06 R= 2.13D+00 SS= 1.41D+00 RLast= 4.97D-02 DXNew= 2.1917D+00 1.4906D-01 Trust test= 2.13D+00 RLast= 4.97D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00169 0.00409 0.01071 0.01223 0.01551 Eigenvalues --- 0.01628 0.01837 0.01877 0.02004 0.02077 Eigenvalues --- 0.02712 0.02927 0.03200 0.03808 0.04026 Eigenvalues --- 0.04235 0.04523 0.05642 0.05830 0.05885 Eigenvalues --- 0.05891 0.07366 0.09837 0.09847 0.09900 Eigenvalues --- 0.10046 0.10070 0.10242 0.10331 0.10565 Eigenvalues --- 0.11474 0.11656 0.15451 0.15994 0.16000 Eigenvalues --- 0.16021 0.16250 0.18473 0.18656 0.19636 Eigenvalues --- 0.21933 0.21998 0.23058 0.24272 0.26369 Eigenvalues --- 0.29928 0.30503 0.30740 0.31384 0.31871 Eigenvalues --- 0.32232 0.32277 0.32302 0.32304 0.32319 Eigenvalues --- 0.32423 0.32451 0.32662 0.32763 0.33369 Eigenvalues --- 0.33597 0.33991 0.34165 0.34230 0.34291 Eigenvalues --- 0.34861 0.35117 0.56625 0.57550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.36549430D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96364 -0.98950 -0.03020 0.09081 -0.03474 Iteration 1 RMS(Cart)= 0.00520627 RMS(Int)= 0.00001883 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00001231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83925 0.00000 0.00030 -0.00013 0.00017 2.83942 R2 2.51691 -0.00004 0.00011 -0.00020 -0.00008 2.51683 R3 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R4 2.84443 0.00002 -0.00005 0.00005 0.00001 2.84444 R5 2.52349 0.00006 -0.00004 0.00001 -0.00002 2.52347 R6 2.05619 -0.00001 -0.00003 -0.00002 -0.00005 2.05614 R7 2.89183 0.00006 0.00017 0.00027 0.00044 2.89226 R8 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R9 2.07866 -0.00003 -0.00005 -0.00006 -0.00011 2.07855 R10 2.89777 -0.00001 0.00093 -0.00032 0.00057 2.89834 R11 2.88467 -0.00001 -0.00013 0.00000 -0.00013 2.88454 R12 2.85303 -0.00015 -0.00153 0.00035 -0.00118 2.85185 R13 2.89182 0.00006 0.00017 0.00027 0.00044 2.89226 R14 2.88468 -0.00001 -0.00013 0.00000 -0.00013 2.88454 R15 2.85303 -0.00015 -0.00154 0.00035 -0.00117 2.85185 R16 2.07790 -0.00003 -0.00017 -0.00005 -0.00022 2.07767 R17 2.07917 -0.00002 -0.00019 0.00009 -0.00010 2.07907 R18 2.84442 0.00002 -0.00005 0.00006 0.00001 2.84444 R19 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08028 R20 2.07866 -0.00003 -0.00005 -0.00006 -0.00011 2.07855 R21 2.05619 -0.00001 -0.00003 -0.00002 -0.00004 2.05614 R22 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83942 R23 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R24 2.07790 -0.00003 -0.00017 -0.00005 -0.00022 2.07767 R25 2.07917 -0.00002 -0.00019 0.00009 -0.00010 2.07907 R26 3.37929 0.00016 0.00322 -0.00027 0.00295 3.38224 R27 2.04921 0.00001 -0.00013 0.00004 -0.00009 2.04912 A1 2.17412 0.00002 0.00041 0.00008 0.00046 2.17459 A2 2.02287 0.00000 -0.00020 -0.00002 -0.00020 2.02267 A3 2.08619 -0.00002 -0.00021 -0.00006 -0.00026 2.08593 A4 2.15967 0.00000 -0.00035 -0.00035 -0.00072 2.15894 A5 2.03665 0.00003 -0.00030 0.00059 0.00031 2.03695 A6 2.08660 -0.00003 0.00064 -0.00022 0.00043 2.08703 A7 2.00232 -0.00002 0.00008 -0.00013 -0.00009 2.00223 A8 1.89433 0.00004 0.00027 0.00008 0.00036 1.89468 A9 1.91955 0.00000 0.00014 0.00005 0.00020 1.91975 A10 1.89611 -0.00005 -0.00064 -0.00013 -0.00077 1.89535 A11 1.90648 0.00002 -0.00006 0.00006 0.00002 1.90650 A12 1.83767 0.00001 0.00022 0.00009 0.00030 1.83798 A13 2.07328 0.00001 -0.00056 -0.00030 -0.00087 2.07240 A14 1.98497 -0.00003 0.00010 -0.00023 -0.00010 1.98488 A15 2.01453 0.00007 0.00007 0.00073 0.00078 2.01531 A16 2.08569 0.00002 0.00031 0.00007 0.00036 2.08605 A17 2.08558 -0.00003 0.00036 -0.00015 0.00020 2.08578 A18 2.07328 0.00001 -0.00055 -0.00030 -0.00087 2.07241 A19 2.08568 0.00002 0.00032 0.00007 0.00036 2.08605 A20 1.98497 -0.00003 0.00010 -0.00023 -0.00010 1.98488 A21 2.01454 0.00007 0.00005 0.00073 0.00077 2.01530 A22 2.08556 -0.00003 0.00037 -0.00015 0.00021 2.08578 A23 2.02264 -0.00004 -0.00043 -0.00006 -0.00054 2.02210 A24 1.89069 0.00003 0.00033 0.00004 0.00038 1.89107 A25 1.90945 -0.00001 -0.00089 0.00010 -0.00077 1.90868 A26 1.88850 0.00000 0.00014 0.00005 0.00020 1.88870 A27 1.90605 0.00002 0.00024 -0.00001 0.00025 1.90630 A28 1.83737 0.00000 0.00074 -0.00013 0.00061 1.83798 A29 2.00232 -0.00002 0.00008 -0.00013 -0.00009 2.00223 A30 1.89611 -0.00005 -0.00064 -0.00013 -0.00076 1.89535 A31 1.90648 0.00002 -0.00006 0.00006 0.00002 1.90650 A32 1.89433 0.00004 0.00027 0.00008 0.00036 1.89469 A33 1.91955 0.00000 0.00013 0.00006 0.00020 1.91974 A34 1.83767 0.00001 0.00022 0.00009 0.00030 1.83797 A35 2.15966 0.00000 -0.00034 -0.00035 -0.00072 2.15894 A36 2.08660 -0.00003 0.00064 -0.00023 0.00043 2.08703 A37 2.03665 0.00003 -0.00030 0.00059 0.00030 2.03695 A38 2.17413 0.00002 0.00041 0.00008 0.00046 2.17459 A39 2.08619 -0.00002 -0.00021 -0.00006 -0.00026 2.08593 A40 2.02287 0.00000 -0.00020 -0.00001 -0.00020 2.02267 A41 2.02264 -0.00004 -0.00044 -0.00006 -0.00054 2.02210 A42 1.88850 0.00000 0.00014 0.00005 0.00020 1.88871 A43 1.90605 0.00002 0.00025 -0.00001 0.00025 1.90630 A44 1.89070 0.00003 0.00033 0.00004 0.00038 1.89107 A45 1.90944 -0.00001 -0.00088 0.00010 -0.00077 1.90868 A46 1.83738 0.00000 0.00074 -0.00013 0.00060 1.83798 A47 2.14327 -0.00003 -0.00251 0.00001 -0.00249 2.14078 A48 2.04655 -0.00002 0.00296 0.00016 0.00312 2.04967 A49 2.14326 -0.00003 -0.00251 0.00002 -0.00249 2.14078 A50 2.04655 -0.00002 0.00295 0.00017 0.00312 2.04967 A51 1.90097 0.00003 -0.00088 -0.00011 -0.00099 1.89998 D1 -0.04143 0.00002 0.00651 0.00244 0.00896 -0.03247 D2 2.08393 0.00001 0.00665 0.00249 0.00915 2.09307 D3 -2.20502 0.00002 0.00725 0.00241 0.00967 -2.19535 D4 3.10161 0.00001 0.00559 0.00238 0.00797 3.10957 D5 -1.05622 0.00000 0.00572 0.00243 0.00815 -1.04807 D6 0.93802 0.00002 0.00632 0.00235 0.00867 0.94669 D7 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D8 -3.14010 -0.00001 -0.00096 -0.00007 -0.00102 -3.14113 D9 3.14012 0.00001 0.00095 0.00006 0.00101 3.14113 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33274 0.00001 0.00310 0.00269 0.00579 0.33853 D12 -1.79138 0.00006 0.00368 0.00290 0.00658 -1.78480 D13 2.48988 0.00002 0.00319 0.00272 0.00591 2.49579 D14 -2.83413 0.00002 0.00285 0.00350 0.00635 -2.82778 D15 1.32493 0.00006 0.00342 0.00371 0.00714 1.33207 D16 -0.67699 0.00003 0.00294 0.00353 0.00647 -0.67052 D17 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D18 3.11563 0.00001 -0.00028 0.00084 0.00057 3.11620 D19 -3.11563 -0.00001 0.00026 -0.00084 -0.00058 -3.11621 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.31511 -0.00001 -0.00290 -0.00257 -0.00547 -0.32058 D22 -2.91218 -0.00001 -0.00275 -0.00177 -0.00452 -2.91670 D23 0.86546 -0.00002 -0.00363 -0.00220 -0.00583 0.85964 D24 1.80804 -0.00001 -0.00298 -0.00266 -0.00564 1.80239 D25 -0.78903 0.00000 -0.00283 -0.00187 -0.00470 -0.79372 D26 2.98861 -0.00001 -0.00371 -0.00229 -0.00600 2.98261 D27 -2.47921 -0.00001 -0.00309 -0.00259 -0.00568 -2.48489 D28 1.20691 -0.00001 -0.00295 -0.00180 -0.00474 1.20217 D29 -1.29863 -0.00002 -0.00383 -0.00222 -0.00604 -1.30468 D30 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D31 -2.56538 0.00002 0.00025 0.00095 0.00119 -2.56419 D32 2.56536 -0.00002 -0.00022 -0.00094 -0.00115 2.56420 D33 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D34 2.63204 -0.00003 -0.00661 -0.00324 -0.00985 2.62219 D35 0.50552 -0.00003 -0.00685 -0.00328 -0.01014 0.49539 D36 -1.48579 -0.00005 -0.00793 -0.00315 -0.01109 -1.49688 D37 0.03919 -0.00002 -0.00617 -0.00231 -0.00848 0.03072 D38 -2.08733 -0.00003 -0.00641 -0.00236 -0.00876 -2.09609 D39 2.20455 -0.00004 -0.00749 -0.00223 -0.00971 2.19483 D40 -1.17368 0.00002 -0.00583 -0.00245 -0.00827 -1.18194 D41 2.98298 0.00001 -0.00606 -0.00249 -0.00855 2.97443 D42 0.99167 0.00000 -0.00714 -0.00236 -0.00950 0.98217 D43 2.40627 0.00003 0.00263 0.00076 0.00341 2.40967 D44 -0.03701 0.00004 0.00352 0.00069 0.00422 -0.03279 D45 -0.06050 0.00002 0.00181 0.00031 0.00212 -0.05838 D46 -2.50377 0.00003 0.00270 0.00024 0.00293 -2.50085 D47 0.31513 0.00001 0.00286 0.00257 0.00543 0.32056 D48 -1.80802 0.00001 0.00293 0.00266 0.00559 -1.80243 D49 2.47923 0.00001 0.00304 0.00259 0.00564 2.48486 D50 2.91219 0.00001 0.00273 0.00177 0.00449 2.91668 D51 0.78904 0.00000 0.00279 0.00186 0.00465 0.79370 D52 -1.20690 0.00001 0.00291 0.00179 0.00470 -1.20220 D53 -0.86545 0.00002 0.00360 0.00220 0.00580 -0.85965 D54 -2.98860 0.00001 0.00366 0.00230 0.00596 -2.98264 D55 1.29864 0.00002 0.00378 0.00223 0.00601 1.30465 D56 -0.03917 0.00002 0.00616 0.00230 0.00845 -0.03072 D57 2.08736 0.00003 0.00639 0.00235 0.00873 2.09609 D58 -2.20451 0.00004 0.00746 0.00222 0.00968 -2.19483 D59 -2.63202 0.00003 0.00658 0.00323 0.00982 -2.62220 D60 -0.50549 0.00003 0.00681 0.00328 0.01010 -0.49539 D61 1.48582 0.00005 0.00788 0.00315 0.01105 1.49687 D62 1.17370 -0.00002 0.00582 0.00243 0.00824 1.18194 D63 -2.98296 -0.00001 0.00605 0.00248 0.00852 -2.97444 D64 -0.99164 0.00000 0.00712 0.00235 0.00947 -0.98217 D65 -2.40626 -0.00003 -0.00262 -0.00078 -0.00341 -2.40967 D66 0.03701 -0.00004 -0.00352 -0.00068 -0.00421 0.03280 D67 0.06050 -0.00002 -0.00181 -0.00032 -0.00212 0.05838 D68 2.50377 -0.00003 -0.00271 -0.00022 -0.00292 2.50085 D69 -0.33275 -0.00001 -0.00307 -0.00270 -0.00576 -0.33851 D70 2.83413 -0.00002 -0.00283 -0.00350 -0.00633 2.82780 D71 1.79138 -0.00006 -0.00363 -0.00291 -0.00654 1.78484 D72 -1.32493 -0.00006 -0.00339 -0.00371 -0.00711 -1.33204 D73 -2.48989 -0.00002 -0.00315 -0.00273 -0.00587 -2.49576 D74 0.67698 -0.00003 -0.00291 -0.00353 -0.00644 0.67054 D75 0.04140 -0.00002 -0.00650 -0.00243 -0.00893 0.03247 D76 -2.08396 -0.00001 -0.00663 -0.00249 -0.00911 -2.09308 D77 2.20498 -0.00002 -0.00722 -0.00241 -0.00963 2.19535 D78 -3.10162 -0.00001 -0.00558 -0.00237 -0.00795 -3.10957 D79 1.05621 0.00000 -0.00571 -0.00243 -0.00814 1.04807 D80 -0.93804 -0.00002 -0.00630 -0.00235 -0.00865 -0.94669 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.018021 0.001800 NO RMS Displacement 0.005207 0.001200 NO Predicted change in Energy=-4.907689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115219 -0.668326 -0.740553 2 6 0 -4.864836 -0.671930 -0.098177 3 6 0 -3.620733 -1.506648 -0.243477 4 6 0 -2.316333 -0.772058 0.074970 5 6 0 -2.316161 0.761668 0.080736 6 6 0 -1.064173 -1.522690 -0.370730 7 6 0 -3.620395 1.498930 -0.232166 8 6 0 -4.864686 0.663421 -0.093158 9 6 0 0.115369 0.663516 -0.735549 10 6 0 -1.063830 1.515344 -0.359314 11 6 0 -2.301995 -0.010083 1.377536 12 17 0 -0.894823 -0.014403 2.483542 13 1 0 1.017925 -1.203454 -1.028587 14 1 0 -5.807474 -1.209213 -0.016679 15 1 0 -3.569122 -1.881547 -1.277225 16 1 0 -3.694380 -2.404446 0.387680 17 1 0 -1.326876 -2.144467 -1.238593 18 1 0 -0.767984 -2.232387 0.416056 19 1 0 -3.568701 1.881610 -1.263055 20 1 0 -3.693841 2.391955 0.405749 21 1 0 -5.807204 1.200288 -0.007626 22 1 0 1.018195 1.200592 -1.019554 23 1 0 -1.326391 2.143687 -1.222479 24 1 0 -0.767478 2.219039 0.432784 25 1 0 -3.211694 -0.012200 1.967669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.021316 0.000000 3 C 3.860986 1.505210 0.000000 4 C 2.566766 2.556340 1.530519 0.000000 5 C 2.937857 2.929669 2.636717 1.533737 0.000000 6 C 1.502556 3.904243 2.559775 1.526434 2.643782 7 C 4.348594 2.505837 3.005599 2.636720 1.530519 8 C 5.195395 1.335361 2.505836 2.929671 2.556340 9 C 1.331851 5.195393 4.348587 2.937855 2.566767 10 C 2.510760 4.393178 3.960254 2.643781 1.526435 11 C 3.280626 3.030499 2.570303 1.509135 1.509136 12 Cl 3.441306 4.781069 4.134491 2.897577 2.897579 13 H 1.088211 5.979554 4.714390 3.538534 4.025970 14 H 5.991231 1.088063 2.218500 3.519598 4.010378 15 H 3.915903 2.128896 1.100840 2.151483 3.224989 16 H 4.335905 2.146540 1.099920 2.159048 3.466696 17 H 2.122894 3.998259 2.580475 2.141957 3.341397 18 H 2.136370 4.414030 3.016597 2.155524 3.387278 19 H 4.510704 3.091517 3.538720 3.225010 2.151488 20 H 5.018792 3.318519 3.952967 3.466688 2.159045 21 H 6.253319 2.097965 3.487662 4.010380 3.519599 22 H 2.094292 6.242222 5.426887 4.025967 3.538534 23 H 3.196546 4.659651 4.421244 3.341396 2.141959 24 H 3.239251 5.042615 4.741217 3.387277 2.155525 25 H 4.339737 2.726874 2.699973 2.227412 2.227413 6 7 8 9 10 6 C 0.000000 7 C 3.960259 0.000000 8 C 4.393179 1.505210 0.000000 9 C 2.510759 3.860990 5.021316 0.000000 10 C 3.038055 2.559777 3.904244 1.502556 0.000000 11 C 2.622330 2.570300 3.030501 3.280627 2.622333 12 Cl 3.232720 4.134488 4.781071 3.441309 3.232726 13 H 2.206768 5.426894 6.242225 2.094291 3.489053 14 H 4.766815 3.487662 2.097965 6.253316 5.481129 15 H 2.687988 3.538700 3.091498 4.510680 4.319481 16 H 2.875876 3.952976 3.318528 5.018787 4.779388 17 H 1.099457 4.421251 4.659652 3.196544 3.773134 18 H 1.100195 4.741219 5.042616 3.239253 3.838517 19 H 4.319509 1.100839 2.128901 3.915914 2.687988 20 H 4.779385 1.099921 2.146536 4.335913 2.875887 21 H 5.481130 2.218499 1.088063 5.991232 4.766817 22 H 3.489053 4.714393 5.979553 1.088212 2.206766 23 H 3.773135 2.580481 3.998260 2.122894 1.099457 24 H 3.838515 3.016596 4.414032 2.136368 1.100195 25 H 3.515897 2.699968 2.726877 4.339738 3.515901 11 12 13 14 15 11 C 0.000000 12 Cl 1.789805 0.000000 13 H 4.270296 4.172229 0.000000 14 H 3.958552 5.640286 6.900005 0.000000 15 H 3.486509 4.978099 4.643559 2.655415 0.000000 16 H 2.941347 4.235854 5.064979 2.461149 1.749577 17 H 3.514340 4.310236 2.535291 4.737461 2.257939 18 H 2.866403 3.034805 2.516976 5.160485 3.291909 19 H 3.486512 4.978099 5.532606 4.014816 3.763184 20 H 2.941325 4.235833 6.097953 4.196940 4.594646 21 H 3.958556 5.640291 7.307717 2.409518 4.014797 22 H 4.270297 4.172233 2.404062 7.307714 5.532581 23 H 3.514343 4.310242 4.091059 5.725033 4.608183 24 H 2.866406 3.034812 4.127557 6.111996 5.252442 25 H 1.084350 2.373609 5.318488 3.479735 3.761854 16 17 18 19 20 16 H 0.000000 17 H 2.883995 0.000000 18 H 2.931587 1.748701 0.000000 19 H 4.594670 4.608218 5.252466 0.000000 20 H 4.796435 5.374524 5.472229 1.749576 0.000000 21 H 4.196951 5.725033 6.111997 2.655409 2.461149 22 H 6.097948 4.091058 4.127560 4.643565 5.064990 23 H 5.374523 4.288184 4.706021 2.257938 2.884022 24 H 5.472239 4.706019 4.451457 3.291896 2.931593 25 H 2.907265 4.287099 3.648075 3.761854 2.907236 21 22 23 24 25 21 H 0.000000 22 H 6.900005 0.000000 23 H 4.737463 2.535290 0.000000 24 H 5.160490 2.516972 1.748701 0.000000 25 H 3.479740 5.318490 4.287104 3.648081 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012905 1.404297 0.665919 2 6 0 2.796240 -0.039910 0.667684 3 6 0 1.591758 0.302823 1.502798 4 6 0 0.253458 0.203590 0.766867 5 6 0 0.253461 0.203584 -0.766869 6 6 0 -0.910030 0.844338 1.519024 7 6 0 1.591762 0.302800 -1.502801 8 6 0 2.796243 -0.039913 -0.667677 9 6 0 -2.012902 1.404294 -0.665932 10 6 0 -0.910026 0.844331 -1.519032 11 6 0 0.027903 -1.076462 0.000004 12 17 0 -1.540490 -1.938752 0.000008 13 1 0 -2.857097 1.833410 1.202021 14 1 0 3.712663 -0.275693 1.204765 15 1 0 1.708779 1.329801 1.881571 16 1 0 1.561068 -0.335211 2.398228 17 1 0 -0.510057 1.655587 2.144086 18 1 0 -1.330816 0.113626 2.225726 19 1 0 1.708785 1.329764 -1.881613 20 1 0 1.561072 -0.335267 -2.398208 21 1 0 3.712669 -0.275697 -1.204753 22 1 0 -2.857091 1.833405 -1.202041 23 1 0 -0.510051 1.655576 -2.144098 24 1 0 -1.330811 0.113615 -2.225730 25 1 0 0.829447 -1.806765 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026837 0.7226494 0.6812497 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6921962031 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153370145 A.U. after 8 cycles Convg = 0.3625D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016060 -0.000034514 0.000003349 2 6 -0.000010012 -0.000101506 -0.000024023 3 6 -0.000011663 -0.000070583 -0.000023710 4 6 -0.000161041 0.000104728 -0.000018620 5 6 -0.000159940 -0.000104564 -0.000019377 6 6 0.000068485 0.000033262 -0.000006547 7 6 -0.000011957 0.000071222 -0.000022467 8 6 -0.000010031 0.000101776 -0.000023020 9 6 -0.000015618 0.000034706 0.000003586 10 6 0.000067886 -0.000033471 -0.000006381 11 6 0.000495100 -0.000001397 0.000318168 12 17 -0.000213448 0.000000502 -0.000103404 13 1 0.000002943 0.000008010 -0.000003223 14 1 -0.000014463 0.000041384 0.000030669 15 1 0.000047653 0.000042595 -0.000006964 16 1 -0.000010568 -0.000003022 -0.000041430 17 1 0.000009827 -0.000028938 0.000025379 18 1 -0.000002478 -0.000003177 0.000012915 19 1 0.000047716 -0.000043086 -0.000007466 20 1 -0.000010545 0.000003392 -0.000041841 21 1 -0.000014374 -0.000041672 0.000030640 22 1 0.000002871 -0.000008182 -0.000003270 23 1 0.000009774 0.000028651 0.000025757 24 1 -0.000002503 0.000003311 0.000012952 25 1 -0.000087553 0.000000571 -0.000111671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495100 RMS 0.000086891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000228281 RMS 0.000030578 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.59D-06 DEPred=-4.91D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 6.06D-02 DXNew= 2.1917D+00 1.8179D-01 Trust test= 1.34D+00 RLast= 6.06D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00274 0.01072 0.01224 0.01534 Eigenvalues --- 0.01632 0.01837 0.01876 0.02003 0.02077 Eigenvalues --- 0.02731 0.02932 0.03202 0.03811 0.03998 Eigenvalues --- 0.04237 0.04524 0.05719 0.05823 0.05887 Eigenvalues --- 0.05893 0.08084 0.09715 0.09834 0.09898 Eigenvalues --- 0.10041 0.10072 0.10246 0.10327 0.10496 Eigenvalues --- 0.11471 0.11700 0.15574 0.15994 0.16000 Eigenvalues --- 0.16022 0.16409 0.18449 0.18651 0.19673 Eigenvalues --- 0.21934 0.21997 0.23244 0.24198 0.28358 Eigenvalues --- 0.29917 0.30287 0.30744 0.31479 0.31770 Eigenvalues --- 0.32271 0.32280 0.32304 0.32305 0.32319 Eigenvalues --- 0.32436 0.32453 0.32755 0.32910 0.33370 Eigenvalues --- 0.33562 0.33901 0.34164 0.34221 0.34291 Eigenvalues --- 0.34627 0.35021 0.56579 0.57556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.20119728D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00005 -1.65588 0.63231 0.05333 -0.02980 Iteration 1 RMS(Cart)= 0.00359340 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83942 -0.00001 -0.00018 0.00015 -0.00003 2.83939 R2 2.51683 0.00002 -0.00017 0.00022 0.00006 2.51689 R3 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R4 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R5 2.52347 0.00005 0.00003 0.00015 0.00018 2.52365 R6 2.05614 -0.00001 0.00000 -0.00004 -0.00004 2.05610 R7 2.89226 0.00003 0.00026 0.00000 0.00026 2.89252 R8 2.08029 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R9 2.07855 -0.00002 -0.00007 -0.00006 -0.00013 2.07842 R10 2.89834 -0.00004 0.00006 -0.00029 -0.00025 2.89809 R11 2.88454 0.00005 -0.00001 0.00023 0.00021 2.88475 R12 2.85185 0.00004 -0.00043 0.00022 -0.00020 2.85165 R13 2.89226 0.00003 0.00026 0.00000 0.00026 2.89252 R14 2.88454 0.00005 -0.00002 0.00022 0.00020 2.88475 R15 2.85185 0.00004 -0.00042 0.00021 -0.00021 2.85165 R16 2.07767 0.00000 -0.00010 0.00000 -0.00010 2.07757 R17 2.07907 0.00001 0.00008 -0.00008 -0.00001 2.07906 R18 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R19 2.08028 -0.00001 0.00001 -0.00007 -0.00006 2.08023 R20 2.07855 -0.00002 -0.00007 -0.00006 -0.00013 2.07842 R21 2.05614 -0.00001 0.00000 -0.00004 -0.00004 2.05610 R22 2.83942 -0.00001 -0.00018 0.00015 -0.00003 2.83939 R23 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R24 2.07767 0.00000 -0.00010 0.00000 -0.00010 2.07757 R25 2.07907 0.00001 0.00008 -0.00008 -0.00001 2.07906 R26 3.38224 -0.00023 0.00033 -0.00055 -0.00022 3.38202 R27 2.04912 0.00001 0.00016 -0.00017 -0.00001 2.04911 A1 2.17459 0.00000 0.00024 -0.00005 0.00016 2.17475 A2 2.02267 0.00001 -0.00006 0.00005 0.00000 2.02267 A3 2.08593 -0.00001 -0.00018 0.00000 -0.00016 2.08577 A4 2.15894 -0.00001 -0.00028 -0.00028 -0.00057 2.15837 A5 2.03695 0.00005 0.00048 0.00021 0.00070 2.03765 A6 2.08703 -0.00004 -0.00018 0.00006 -0.00012 2.08692 A7 2.00223 0.00001 -0.00032 -0.00011 -0.00045 2.00178 A8 1.89468 0.00002 0.00039 0.00011 0.00051 1.89519 A9 1.91975 -0.00001 0.00004 0.00018 0.00022 1.91997 A10 1.89535 -0.00003 -0.00049 -0.00041 -0.00089 1.89446 A11 1.90650 0.00001 0.00016 0.00021 0.00037 1.90688 A12 1.83798 0.00001 0.00026 0.00002 0.00028 1.83825 A13 2.07240 0.00000 -0.00032 -0.00013 -0.00046 2.07194 A14 1.98488 -0.00001 -0.00029 0.00024 -0.00004 1.98483 A15 2.01531 0.00005 0.00104 -0.00031 0.00072 2.01603 A16 2.08605 0.00000 0.00013 0.00004 0.00016 2.08621 A17 2.08578 -0.00005 -0.00023 -0.00007 -0.00031 2.08546 A18 2.07241 0.00000 -0.00033 -0.00013 -0.00047 2.07194 A19 2.08605 0.00000 0.00014 0.00004 0.00017 2.08621 A20 1.98488 -0.00001 -0.00029 0.00023 -0.00004 1.98484 A21 2.01530 0.00005 0.00103 -0.00031 0.00071 2.01602 A22 2.08578 -0.00005 -0.00023 -0.00008 -0.00031 2.08547 A23 2.02210 0.00000 -0.00019 0.00004 -0.00019 2.02191 A24 1.89107 0.00000 0.00030 -0.00002 0.00029 1.89136 A25 1.90868 0.00001 -0.00037 0.00007 -0.00029 1.90839 A26 1.88870 0.00000 0.00026 -0.00008 0.00019 1.88889 A27 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A28 1.83798 -0.00001 0.00009 -0.00012 -0.00004 1.83794 A29 2.00223 0.00001 -0.00032 -0.00011 -0.00045 2.00178 A30 1.89535 -0.00003 -0.00048 -0.00041 -0.00089 1.89446 A31 1.90650 0.00001 0.00016 0.00021 0.00038 1.90687 A32 1.89469 0.00002 0.00039 0.00011 0.00051 1.89520 A33 1.91974 -0.00001 0.00004 0.00018 0.00023 1.91997 A34 1.83797 0.00001 0.00026 0.00002 0.00028 1.83825 A35 2.15894 -0.00001 -0.00028 -0.00028 -0.00057 2.15838 A36 2.08703 -0.00004 -0.00018 0.00006 -0.00012 2.08692 A37 2.03695 0.00005 0.00048 0.00021 0.00069 2.03765 A38 2.17459 0.00000 0.00023 -0.00005 0.00016 2.17475 A39 2.08593 -0.00001 -0.00017 0.00000 -0.00016 2.08577 A40 2.02267 0.00001 -0.00006 0.00005 0.00000 2.02267 A41 2.02210 0.00000 -0.00019 0.00004 -0.00019 2.02191 A42 1.88871 0.00000 0.00027 -0.00009 0.00018 1.88889 A43 1.90630 0.00000 -0.00005 0.00011 0.00006 1.90636 A44 1.89107 0.00000 0.00029 -0.00002 0.00029 1.89136 A45 1.90868 0.00001 -0.00037 0.00007 -0.00029 1.90839 A46 1.83798 -0.00001 0.00009 -0.00012 -0.00004 1.83794 A47 2.14078 0.00007 -0.00055 0.00011 -0.00044 2.14033 A48 2.04967 -0.00008 0.00023 -0.00015 0.00009 2.04976 A49 2.14078 0.00007 -0.00055 0.00010 -0.00045 2.14033 A50 2.04967 -0.00008 0.00024 -0.00017 0.00008 2.04975 A51 1.89998 0.00002 0.00032 0.00015 0.00046 1.90044 D1 -0.03247 0.00001 0.00442 0.00099 0.00541 -0.02706 D2 2.09307 0.00001 0.00486 0.00089 0.00575 2.09883 D3 -2.19535 0.00001 0.00494 0.00077 0.00571 -2.18964 D4 3.10957 0.00001 0.00390 0.00110 0.00500 3.11457 D5 -1.04807 0.00001 0.00434 0.00101 0.00534 -1.04272 D6 0.94669 0.00000 0.00441 0.00088 0.00530 0.95199 D7 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 -3.14113 0.00000 -0.00054 0.00012 -0.00042 -3.14155 D9 3.14113 0.00000 0.00053 -0.00012 0.00042 3.14155 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33853 0.00002 0.00321 0.00173 0.00494 0.34347 D12 -1.78480 0.00004 0.00377 0.00225 0.00601 -1.77879 D13 2.49579 0.00003 0.00322 0.00206 0.00528 2.50107 D14 -2.82778 0.00001 0.00408 0.00154 0.00562 -2.82216 D15 1.33207 0.00004 0.00464 0.00206 0.00670 1.33877 D16 -0.67052 0.00002 0.00409 0.00188 0.00596 -0.66456 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 3.11620 0.00000 0.00090 -0.00019 0.00072 3.11691 D19 -3.11621 0.00000 -0.00090 0.00019 -0.00071 -3.11692 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32058 -0.00002 -0.00304 -0.00167 -0.00470 -0.32528 D22 -2.91670 -0.00001 -0.00222 -0.00194 -0.00415 -2.92085 D23 0.85964 0.00002 -0.00283 -0.00171 -0.00454 0.85510 D24 1.80239 -0.00002 -0.00311 -0.00190 -0.00501 1.79738 D25 -0.79372 -0.00001 -0.00230 -0.00217 -0.00447 -0.79819 D26 2.98261 0.00002 -0.00291 -0.00194 -0.00485 2.97776 D27 -2.48489 -0.00003 -0.00298 -0.00198 -0.00496 -2.48986 D28 1.20217 -0.00001 -0.00216 -0.00226 -0.00441 1.19776 D29 -1.30468 0.00002 -0.00277 -0.00203 -0.00480 -1.30948 D30 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D31 -2.56419 0.00001 0.00101 -0.00035 0.00066 -2.56353 D32 2.56420 -0.00001 -0.00100 0.00034 -0.00065 2.56355 D33 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D34 2.62219 -0.00002 -0.00516 -0.00072 -0.00588 2.61631 D35 0.49539 -0.00002 -0.00563 -0.00065 -0.00628 0.48911 D36 -1.49688 -0.00001 -0.00584 -0.00052 -0.00636 -1.50324 D37 0.03072 -0.00001 -0.00418 -0.00093 -0.00512 0.02560 D38 -2.09609 -0.00001 -0.00465 -0.00087 -0.00551 -2.10160 D39 2.19483 0.00000 -0.00486 -0.00073 -0.00560 2.18923 D40 -1.18194 -0.00001 -0.00403 -0.00104 -0.00507 -1.18701 D41 2.97443 -0.00001 -0.00449 -0.00098 -0.00546 2.96897 D42 0.98217 0.00000 -0.00471 -0.00084 -0.00555 0.97662 D43 2.40967 -0.00003 0.00128 0.00000 0.00129 2.41097 D44 -0.03279 -0.00006 0.00116 -0.00023 0.00094 -0.03185 D45 -0.05838 -0.00001 0.00062 0.00013 0.00075 -0.05764 D46 -2.50085 -0.00004 0.00051 -0.00009 0.00039 -2.50045 D47 0.32056 0.00002 0.00303 0.00167 0.00469 0.32526 D48 -1.80243 0.00002 0.00310 0.00191 0.00501 -1.79741 D49 2.48486 0.00003 0.00297 0.00199 0.00496 2.48982 D50 2.91668 0.00001 0.00221 0.00194 0.00415 2.92083 D51 0.79370 0.00001 0.00229 0.00218 0.00447 0.79816 D52 -1.20220 0.00002 0.00215 0.00227 0.00442 -1.19778 D53 -0.85965 -0.00002 0.00283 0.00170 0.00453 -0.85512 D54 -2.98264 -0.00002 0.00290 0.00194 0.00485 -2.97779 D55 1.30465 -0.00002 0.00277 0.00203 0.00480 1.30945 D56 -0.03072 0.00001 0.00417 0.00094 0.00511 -0.02560 D57 2.09609 0.00001 0.00463 0.00087 0.00550 2.10159 D58 -2.19483 0.00000 0.00485 0.00073 0.00558 -2.18925 D59 -2.62220 0.00002 0.00515 0.00072 0.00588 -2.61632 D60 -0.49539 0.00002 0.00562 0.00065 0.00626 -0.48913 D61 1.49687 0.00001 0.00583 0.00051 0.00635 1.50322 D62 1.18194 0.00001 0.00402 0.00106 0.00507 1.18701 D63 -2.97444 0.00001 0.00448 0.00099 0.00546 -2.96898 D64 -0.98217 0.00000 0.00469 0.00085 0.00554 -0.97664 D65 -2.40967 0.00003 -0.00130 0.00002 -0.00129 -2.41096 D66 0.03280 0.00006 -0.00115 0.00020 -0.00095 0.03185 D67 0.05838 0.00001 -0.00063 -0.00012 -0.00075 0.05764 D68 2.50085 0.00004 -0.00049 0.00006 -0.00041 2.50044 D69 -0.33851 -0.00002 -0.00321 -0.00173 -0.00494 -0.34345 D70 2.82780 -0.00001 -0.00408 -0.00154 -0.00562 2.82217 D71 1.78484 -0.00004 -0.00376 -0.00225 -0.00602 1.77882 D72 -1.33204 -0.00004 -0.00463 -0.00207 -0.00670 -1.33874 D73 -2.49576 -0.00003 -0.00321 -0.00207 -0.00528 -2.50104 D74 0.67054 -0.00002 -0.00408 -0.00189 -0.00597 0.66458 D75 0.03247 -0.00001 -0.00441 -0.00100 -0.00540 0.02707 D76 -2.09308 -0.00001 -0.00485 -0.00089 -0.00574 -2.09881 D77 2.19535 -0.00001 -0.00492 -0.00077 -0.00569 2.18966 D78 -3.10957 -0.00001 -0.00389 -0.00111 -0.00500 -3.11457 D79 1.04807 -0.00001 -0.00434 -0.00100 -0.00534 1.04273 D80 -0.94669 0.00000 -0.00440 -0.00088 -0.00529 -0.95198 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012485 0.001800 NO RMS Displacement 0.003594 0.001200 NO Predicted change in Energy=-1.057794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114189 -0.668333 -0.742603 2 6 0 -4.864755 -0.671984 -0.097070 3 6 0 -3.620544 -1.506013 -0.245979 4 6 0 -2.316416 -0.771994 0.075537 5 6 0 -2.316241 0.761597 0.081302 6 6 0 -1.063569 -1.522904 -0.368138 7 6 0 -3.620205 1.498313 -0.234666 8 6 0 -4.864604 0.663465 -0.092047 9 6 0 0.114340 0.663539 -0.737596 10 6 0 -1.063226 1.515537 -0.356719 11 6 0 -2.303586 -0.010085 1.378031 12 17 0 -0.897171 -0.014405 2.484807 13 1 0 1.015959 -1.203301 -1.033875 14 1 0 -5.807134 -1.209158 -0.012208 15 1 0 -3.567961 -1.875954 -1.281431 16 1 0 -3.693960 -2.406619 0.381073 17 1 0 -1.326114 -2.149064 -1.232824 18 1 0 -0.765387 -2.228518 0.421557 19 1 0 -3.567541 1.876048 -1.267296 20 1 0 -3.693419 2.394177 0.399167 21 1 0 -5.806861 1.200200 -0.003147 22 1 0 1.016231 1.200477 -1.024838 23 1 0 -1.325632 2.148230 -1.216679 24 1 0 -0.764889 2.215138 0.438250 25 1 0 -3.213904 -0.012189 1.967196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020619 0.000000 3 C 3.859608 1.505270 0.000000 4 C 2.566698 2.556135 1.530655 0.000000 5 C 2.937773 2.929487 2.636356 1.533602 0.000000 6 C 1.502541 3.904684 2.559947 1.526545 2.643885 7 C 4.347189 2.505598 3.004347 2.636359 1.530656 8 C 5.194737 1.335459 2.505597 2.929487 2.556137 9 C 1.331881 5.194736 4.347183 2.937774 2.566697 10 C 2.510877 4.393664 3.960038 2.643885 1.526543 11 C 3.282684 3.028798 2.570912 1.509027 1.509026 12 Cl 3.444800 4.779145 4.135076 2.897030 2.897029 13 H 1.088218 5.978520 4.712704 3.538579 4.025916 14 H 5.990662 1.088042 2.218997 3.519080 4.009857 15 H 3.912405 2.129303 1.100810 2.150919 3.221881 16 H 4.334315 2.146705 1.099853 2.159393 3.467790 17 H 2.123053 3.999210 2.579106 2.142154 3.343535 18 H 2.136142 4.415494 3.019858 2.155663 3.385515 19 H 4.506030 3.089443 3.533303 3.221900 2.150923 20 H 5.018016 3.319582 3.953860 3.467783 2.159392 21 H 6.252764 2.097965 3.487483 4.009857 3.519082 22 H 2.094227 6.241222 5.425071 4.025917 3.538577 23 H 3.198572 4.661815 4.422937 3.343529 2.142151 24 H 3.237529 5.042910 4.740242 3.385521 2.155664 25 H 4.341629 2.724304 2.700928 2.227367 2.227362 6 7 8 9 10 6 C 0.000000 7 C 3.960045 0.000000 8 C 4.393667 1.505270 0.000000 9 C 2.510877 3.859613 5.020619 0.000000 10 C 3.038463 2.559948 3.904683 1.502541 0.000000 11 C 2.622093 2.570903 3.028797 3.282683 2.622093 12 Cl 3.231494 4.135065 4.779143 3.444799 3.231496 13 H 2.206760 5.425078 6.241224 2.094227 3.489073 14 H 4.767235 3.487484 2.097965 6.252762 5.481543 15 H 2.689001 3.533287 3.089428 4.506009 4.316364 16 H 2.874235 3.953868 3.319589 5.018012 4.780001 17 H 1.099403 4.422955 4.661824 3.198577 3.777032 18 H 1.100191 4.740241 5.042910 3.237522 3.835671 19 H 4.316391 1.100809 2.129305 3.912417 2.688997 20 H 4.779999 1.099854 2.146702 4.334324 2.874245 21 H 5.481545 2.218995 1.088042 5.990663 4.767234 22 H 3.489073 4.712708 5.978520 1.088218 2.206760 23 H 3.777027 2.579110 3.999206 2.123052 1.099403 24 H 3.835678 3.019849 4.415492 2.136145 1.100192 25 H 3.515677 2.700906 2.724298 4.341626 3.515671 11 12 13 14 15 11 C 0.000000 12 Cl 1.789686 0.000000 13 H 4.273223 4.177877 0.000000 14 H 3.955425 5.636511 6.899162 0.000000 15 H 3.486093 4.978256 4.639619 2.658842 0.000000 16 H 2.944561 4.239153 5.062943 2.460505 1.749687 17 H 3.513865 4.308311 2.533645 4.738445 2.258944 18 H 2.863974 3.029302 2.518441 5.162020 3.298316 19 H 3.486091 4.978249 5.526784 4.013667 3.752028 20 H 2.944535 4.239123 6.097023 4.197743 4.590661 21 H 3.955424 5.636510 7.306853 2.409376 4.013653 22 H 4.273222 4.177877 2.403795 7.306851 5.526760 23 H 3.513863 4.308314 4.092582 5.727710 4.607200 24 H 2.863982 3.029316 4.126050 6.111706 5.248956 25 H 1.084343 2.373854 5.321364 3.474998 3.761988 16 17 18 19 20 16 H 0.000000 17 H 2.877098 0.000000 18 H 2.934263 1.748629 0.000000 19 H 4.590680 4.607245 5.248976 0.000000 20 H 4.800831 5.376669 5.472037 1.749686 0.000000 21 H 4.197752 5.727720 6.111706 2.658834 2.460503 22 H 6.097018 4.092587 4.126043 4.639627 5.062954 23 H 5.376657 4.297325 4.706763 2.258937 2.877127 24 H 5.472053 4.706774 4.443687 3.298291 2.934258 25 H 2.911964 4.286037 3.646417 3.761972 2.911915 21 22 23 24 25 21 H 0.000000 22 H 6.899162 0.000000 23 H 4.738442 2.533646 0.000000 24 H 5.162017 2.518442 1.748628 0.000000 25 H 3.474991 5.321360 4.286029 3.646414 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012354 1.405971 0.665891 2 6 0 2.795531 -0.040004 0.667733 3 6 0 1.591448 0.306044 1.502162 4 6 0 0.252940 0.203390 0.766795 5 6 0 0.252939 0.203335 -0.766807 6 6 0 -0.911710 0.841991 1.519202 7 6 0 1.591448 0.305919 -1.502185 8 6 0 2.795532 -0.040054 -0.667726 9 6 0 -2.012354 1.405923 -0.665991 10 6 0 -0.911707 0.841887 -1.519261 11 6 0 0.029196 -1.076917 0.000038 12 17 0 -1.538367 -1.940470 0.000068 13 1 0 -2.855200 1.837939 1.201831 14 1 0 3.711210 -0.278825 1.204701 15 1 0 1.707541 1.334921 1.875950 16 1 0 1.561350 -0.327892 2.400436 17 1 0 -0.512609 1.650231 2.148610 18 1 0 -1.334754 0.108667 2.221835 19 1 0 1.707543 1.334757 -1.876078 20 1 0 1.561348 -0.328108 -2.400395 21 1 0 3.711211 -0.278914 -1.204675 22 1 0 -2.855198 1.837854 -1.201964 23 1 0 -0.512600 1.650087 -2.148715 24 1 0 -1.334744 0.108521 -2.221853 25 1 0 0.831685 -1.806171 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019207 0.7230611 0.6812823 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7078383971 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153373202 A.U. after 7 cycles Convg = 0.7509D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009684 -0.000010392 -0.000007215 2 6 -0.000006242 -0.000022236 -0.000028503 3 6 0.000022355 0.000005000 0.000000754 4 6 -0.000100794 0.000023058 -0.000068542 5 6 -0.000101235 -0.000021924 -0.000068178 6 6 0.000034642 0.000056120 0.000009800 7 6 0.000022477 -0.000005271 0.000000472 8 6 -0.000006110 0.000022654 -0.000027848 9 6 -0.000009747 0.000010555 -0.000007209 10 6 0.000034626 -0.000055717 0.000008767 11 6 0.000373490 -0.000001623 0.000382720 12 17 -0.000191972 0.000000243 -0.000091308 13 1 0.000002789 0.000001538 0.000004853 14 1 -0.000006616 0.000012594 0.000007462 15 1 0.000001829 0.000010259 -0.000019916 16 1 0.000000900 -0.000005395 -0.000018993 17 1 0.000009605 -0.000017654 -0.000002031 18 1 -0.000011683 -0.000010968 0.000015699 19 1 0.000001773 -0.000010258 -0.000020280 20 1 0.000001018 0.000005651 -0.000019176 21 1 -0.000006676 -0.000012762 0.000007589 22 1 0.000002895 -0.000001572 0.000004864 23 1 0.000009750 0.000017751 -0.000001978 24 1 -0.000011578 0.000010400 0.000015849 25 1 -0.000055812 -0.000000049 -0.000077654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382720 RMS 0.000071960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000203863 RMS 0.000025193 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.06D-06 DEPred=-1.06D-06 R= 2.89D+00 SS= 1.41D+00 RLast= 4.17D-02 DXNew= 2.1917D+00 1.2509D-01 Trust test= 2.89D+00 RLast= 4.17D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00112 0.00234 0.01072 0.01225 0.01524 Eigenvalues --- 0.01631 0.01837 0.01876 0.02003 0.02076 Eigenvalues --- 0.02733 0.02932 0.03203 0.03812 0.03929 Eigenvalues --- 0.04240 0.04523 0.05584 0.05834 0.05888 Eigenvalues --- 0.05894 0.06941 0.09664 0.09829 0.09895 Eigenvalues --- 0.10040 0.10070 0.10175 0.10322 0.10391 Eigenvalues --- 0.11469 0.11802 0.15698 0.15981 0.15995 Eigenvalues --- 0.16000 0.16029 0.18429 0.18646 0.19246 Eigenvalues --- 0.21933 0.21996 0.22414 0.24372 0.27327 Eigenvalues --- 0.29907 0.30745 0.31140 0.31381 0.31836 Eigenvalues --- 0.32275 0.32302 0.32304 0.32319 0.32327 Eigenvalues --- 0.32420 0.32450 0.32747 0.32813 0.33371 Eigenvalues --- 0.33556 0.33939 0.34164 0.34217 0.34291 Eigenvalues --- 0.34776 0.35058 0.56642 0.57553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.59314584D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76690 -0.65766 -0.52734 0.47795 -0.05984 Iteration 1 RMS(Cart)= 0.00223304 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R2 2.51689 0.00000 -0.00006 0.00008 0.00002 2.51691 R3 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R4 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R5 2.52365 -0.00001 0.00010 -0.00002 0.00008 2.52373 R6 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R7 2.89252 0.00000 0.00017 -0.00009 0.00007 2.89259 R8 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R9 2.07842 0.00000 -0.00009 0.00003 -0.00006 2.07836 R10 2.89809 -0.00004 -0.00049 -0.00006 -0.00055 2.89753 R11 2.88475 0.00001 0.00024 -0.00014 0.00011 2.88486 R12 2.85165 0.00010 0.00034 0.00016 0.00050 2.85214 R13 2.89252 0.00000 0.00017 -0.00010 0.00007 2.89259 R14 2.88475 0.00001 0.00024 -0.00013 0.00011 2.88485 R15 2.85165 0.00010 0.00034 0.00016 0.00050 2.85215 R16 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R17 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R18 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R19 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R20 2.07842 0.00000 -0.00009 0.00003 -0.00006 2.07836 R21 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R22 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R23 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R24 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R25 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R26 3.38202 -0.00020 -0.00115 -0.00018 -0.00133 3.38068 R27 2.04911 0.00000 0.00003 -0.00003 0.00000 2.04911 A1 2.17475 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A2 2.02267 0.00001 0.00008 -0.00005 0.00003 2.02271 A3 2.08577 0.00000 -0.00010 0.00007 -0.00002 2.08574 A4 2.15837 -0.00002 -0.00033 -0.00011 -0.00044 2.15794 A5 2.03765 0.00002 0.00066 -0.00015 0.00051 2.03816 A6 2.08692 -0.00001 -0.00032 0.00026 -0.00006 2.08685 A7 2.00178 0.00002 -0.00030 0.00006 -0.00024 2.00153 A8 1.89519 -0.00001 0.00029 -0.00019 0.00010 1.89529 A9 1.91997 0.00000 0.00009 0.00013 0.00022 1.92019 A10 1.89446 0.00000 -0.00044 0.00006 -0.00038 1.89407 A11 1.90688 -0.00001 0.00024 -0.00004 0.00021 1.90708 A12 1.83825 0.00000 0.00015 -0.00004 0.00012 1.83837 A13 2.07194 -0.00001 -0.00020 -0.00008 -0.00028 2.07166 A14 1.98483 0.00000 -0.00006 -0.00006 -0.00011 1.98473 A15 2.01603 0.00002 0.00059 0.00002 0.00062 2.01665 A16 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A17 2.08546 -0.00003 -0.00040 0.00009 -0.00031 2.08515 A18 2.07194 -0.00001 -0.00020 -0.00008 -0.00029 2.07165 A19 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A20 1.98484 0.00000 -0.00006 -0.00006 -0.00011 1.98473 A21 2.01602 0.00002 0.00059 0.00003 0.00062 2.01664 A22 2.08547 -0.00003 -0.00040 0.00009 -0.00031 2.08516 A23 2.02191 0.00001 0.00004 -0.00001 0.00002 2.02193 A24 1.89136 -0.00001 0.00014 -0.00012 0.00001 1.89138 A25 1.90839 0.00001 -0.00007 0.00014 0.00007 1.90846 A26 1.88889 0.00001 0.00018 -0.00006 0.00012 1.88901 A27 1.90636 -0.00001 -0.00006 -0.00003 -0.00009 1.90627 A28 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A29 2.00178 0.00002 -0.00030 0.00006 -0.00024 2.00154 A30 1.89446 0.00000 -0.00045 0.00006 -0.00038 1.89408 A31 1.90687 -0.00001 0.00025 -0.00004 0.00021 1.90708 A32 1.89520 -0.00001 0.00028 -0.00019 0.00010 1.89529 A33 1.91997 0.00000 0.00009 0.00013 0.00022 1.92019 A34 1.83825 0.00000 0.00016 -0.00004 0.00012 1.83837 A35 2.15838 -0.00002 -0.00033 -0.00011 -0.00044 2.15794 A36 2.08692 -0.00001 -0.00032 0.00026 -0.00006 2.08685 A37 2.03765 0.00002 0.00066 -0.00015 0.00051 2.03816 A38 2.17475 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A39 2.08577 0.00000 -0.00010 0.00007 -0.00002 2.08574 A40 2.02267 0.00001 0.00008 -0.00005 0.00004 2.02271 A41 2.02191 0.00001 0.00004 -0.00001 0.00002 2.02193 A42 1.88889 0.00001 0.00018 -0.00006 0.00012 1.88901 A43 1.90636 -0.00001 -0.00006 -0.00003 -0.00009 1.90628 A44 1.89136 -0.00001 0.00014 -0.00012 0.00002 1.89137 A45 1.90839 0.00001 -0.00007 0.00014 0.00007 1.90846 A46 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A47 2.14033 0.00006 0.00033 -0.00005 0.00028 2.14061 A48 2.04976 -0.00005 -0.00077 0.00000 -0.00077 2.04899 A49 2.14033 0.00006 0.00032 -0.00004 0.00028 2.14061 A50 2.04975 -0.00005 -0.00077 0.00000 -0.00076 2.04899 A51 1.90044 0.00000 0.00067 0.00010 0.00076 1.90121 D1 -0.02706 0.00000 0.00305 0.00012 0.00318 -0.02388 D2 2.09883 0.00000 0.00342 -0.00006 0.00336 2.10219 D3 -2.18964 0.00000 0.00316 0.00006 0.00322 -2.18643 D4 3.11457 0.00000 0.00316 -0.00020 0.00296 3.11754 D5 -1.04272 0.00001 0.00353 -0.00038 0.00315 -1.03958 D6 0.95199 0.00000 0.00327 -0.00027 0.00300 0.95499 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14155 0.00000 0.00012 -0.00034 -0.00022 3.14141 D9 3.14155 0.00000 -0.00012 0.00034 0.00022 -3.14142 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34347 0.00002 0.00272 0.00043 0.00315 0.34662 D12 -1.77879 0.00001 0.00328 0.00045 0.00373 -1.77506 D13 2.50107 0.00002 0.00289 0.00053 0.00342 2.50449 D14 -2.82216 0.00001 0.00330 0.00042 0.00373 -2.81843 D15 1.33877 0.00001 0.00386 0.00045 0.00431 1.34308 D16 -0.66456 0.00001 0.00347 0.00052 0.00400 -0.66056 D17 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D18 3.11691 0.00000 0.00061 -0.00001 0.00060 3.11751 D19 -3.11692 0.00000 -0.00060 0.00001 -0.00059 -3.11751 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32528 -0.00002 -0.00260 -0.00041 -0.00302 -0.32830 D22 -2.92085 0.00000 -0.00219 -0.00026 -0.00245 -2.92330 D23 0.85510 0.00002 -0.00223 -0.00037 -0.00260 0.85250 D24 1.79738 -0.00002 -0.00277 -0.00057 -0.00334 1.79404 D25 -0.79819 0.00000 -0.00236 -0.00042 -0.00277 -0.80096 D26 2.97776 0.00002 -0.00239 -0.00053 -0.00292 2.97484 D27 -2.48986 -0.00002 -0.00269 -0.00060 -0.00330 -2.49315 D28 1.19776 -0.00001 -0.00228 -0.00044 -0.00273 1.19503 D29 -1.30948 0.00002 -0.00232 -0.00056 -0.00288 -1.31236 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D31 -2.56353 0.00002 0.00046 0.00020 0.00066 -2.56286 D32 2.56355 -0.00002 -0.00046 -0.00021 -0.00067 2.56288 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D34 2.61631 -0.00002 -0.00337 -0.00032 -0.00369 2.61261 D35 0.48911 -0.00001 -0.00372 -0.00010 -0.00382 0.48528 D36 -1.50324 0.00000 -0.00349 -0.00016 -0.00365 -1.50689 D37 0.02560 0.00000 -0.00288 -0.00012 -0.00300 0.02259 D38 -2.10160 0.00001 -0.00323 0.00010 -0.00313 -2.10473 D39 2.18923 0.00001 -0.00300 0.00004 -0.00296 2.18627 D40 -1.18701 -0.00002 -0.00294 -0.00023 -0.00317 -1.19018 D41 2.96897 -0.00001 -0.00328 -0.00001 -0.00329 2.96568 D42 0.97662 0.00000 -0.00305 -0.00007 -0.00312 0.97350 D43 2.41097 -0.00002 0.00033 0.00018 0.00050 2.41147 D44 -0.03185 -0.00004 -0.00026 0.00007 -0.00020 -0.03205 D45 -0.05764 -0.00001 0.00013 0.00011 0.00024 -0.05740 D46 -2.50045 -0.00004 -0.00046 0.00000 -0.00046 -2.50092 D47 0.32526 0.00002 0.00261 0.00042 0.00303 0.32829 D48 -1.79741 0.00002 0.00278 0.00058 0.00336 -1.79405 D49 2.48982 0.00002 0.00271 0.00061 0.00332 2.49314 D50 2.92083 0.00000 0.00220 0.00026 0.00246 2.92329 D51 0.79816 0.00000 0.00237 0.00041 0.00278 0.80095 D52 -1.19778 0.00001 0.00230 0.00044 0.00274 -1.19504 D53 -0.85512 -0.00002 0.00223 0.00038 0.00262 -0.85250 D54 -2.97779 -0.00002 0.00241 0.00054 0.00294 -2.97485 D55 1.30945 -0.00002 0.00233 0.00057 0.00290 1.31235 D56 -0.02560 0.00000 0.00288 0.00012 0.00300 -0.02260 D57 2.10159 -0.00001 0.00323 -0.00010 0.00313 2.10472 D58 -2.18925 -0.00001 0.00299 -0.00003 0.00296 -2.18629 D59 -2.61632 0.00002 0.00337 0.00033 0.00370 -2.61262 D60 -0.48913 0.00001 0.00372 0.00011 0.00383 -0.48530 D61 1.50322 0.00000 0.00349 0.00018 0.00366 1.50688 D62 1.18701 0.00002 0.00294 0.00022 0.00316 1.19017 D63 -2.96898 0.00001 0.00328 0.00001 0.00329 -2.96569 D64 -0.97664 0.00000 0.00305 0.00007 0.00312 -0.97351 D65 -2.41096 0.00002 -0.00033 -0.00019 -0.00052 -2.41147 D66 0.03185 0.00004 0.00026 -0.00006 0.00020 0.03205 D67 0.05764 0.00001 -0.00013 -0.00011 -0.00024 0.05739 D68 2.50044 0.00004 0.00046 0.00001 0.00047 2.50092 D69 -0.34345 -0.00002 -0.00273 -0.00044 -0.00317 -0.34661 D70 2.82217 -0.00001 -0.00331 -0.00043 -0.00374 2.81844 D71 1.77882 -0.00001 -0.00330 -0.00045 -0.00376 1.77506 D72 -1.33874 -0.00001 -0.00388 -0.00045 -0.00432 -1.34307 D73 -2.50104 -0.00002 -0.00291 -0.00053 -0.00344 -2.50449 D74 0.66458 -0.00001 -0.00349 -0.00053 -0.00401 0.66057 D75 0.02707 0.00000 -0.00305 -0.00013 -0.00317 0.02389 D76 -2.09881 0.00000 -0.00342 0.00005 -0.00336 -2.10218 D77 2.18966 0.00000 -0.00315 -0.00007 -0.00322 2.18644 D78 -3.11457 0.00000 -0.00316 0.00020 -0.00296 -3.11753 D79 1.04273 -0.00001 -0.00353 0.00038 -0.00315 1.03958 D80 -0.95198 0.00000 -0.00327 0.00026 -0.00301 -0.95499 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008015 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-6.515315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113597 -0.668331 -0.743928 2 6 0 -4.864631 -0.672007 -0.096364 3 6 0 -3.620301 -1.505495 -0.247508 4 6 0 -2.316418 -0.771848 0.076025 5 6 0 -2.316242 0.761450 0.081792 6 6 0 -1.063197 -1.522867 -0.366599 7 6 0 -3.619961 1.497806 -0.236205 8 6 0 -4.864480 0.663485 -0.091338 9 6 0 0.113749 0.663551 -0.738919 10 6 0 -1.062853 1.515493 -0.355179 11 6 0 -2.304258 -0.010090 1.378919 12 17 0 -0.899247 -0.014419 2.486338 13 1 0 1.014739 -1.203272 -1.037210 14 1 0 -5.806831 -1.209128 -0.009277 15 1 0 -3.567279 -1.872237 -1.284099 16 1 0 -3.693496 -2.407954 0.376841 17 1 0 -1.325691 -2.151539 -1.229496 18 1 0 -0.764030 -2.226299 0.424712 19 1 0 -3.566859 1.872335 -1.270003 20 1 0 -3.692952 2.395554 0.394925 21 1 0 -5.806557 1.200149 -0.000211 22 1 0 1.015013 1.200478 -1.028171 23 1 0 -1.325206 2.150688 -1.213328 24 1 0 -0.763529 2.212893 0.441394 25 1 0 -3.215477 -0.012196 1.966690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020170 0.000000 3 C 3.858662 1.505292 0.000000 4 C 2.566712 2.555989 1.530694 0.000000 5 C 2.937721 2.929305 2.635915 1.533309 0.000000 6 C 1.502482 3.904855 2.559935 1.526601 2.643726 7 C 4.346193 2.505364 3.003323 2.635914 1.530695 8 C 5.194310 1.335502 2.505363 2.929302 2.555990 9 C 1.331892 5.194311 4.346191 2.937723 2.566711 10 C 2.510826 4.393820 3.959608 2.643726 1.526599 11 C 3.284172 3.028218 2.571667 1.509289 1.509290 12 Cl 3.447909 4.777765 4.135379 2.896840 2.896842 13 H 1.088225 5.977829 4.711536 3.538648 4.025883 14 H 5.990295 1.088036 2.219347 3.518732 4.009449 15 H 3.910246 2.129410 1.100832 2.150685 3.219792 16 H 4.333171 2.146857 1.099819 2.159555 3.468286 17 H 2.123024 3.999638 2.578160 2.142305 3.344574 18 H 2.136167 4.416138 3.021544 2.155671 3.384317 19 H 4.503055 3.087932 3.529602 3.219798 2.150688 20 H 5.017389 3.320260 3.954261 3.468282 2.159555 21 H 6.252405 2.097961 3.487317 4.009446 3.518733 22 H 2.094228 6.240567 5.423823 4.025885 3.538647 23 H 3.199587 4.662912 4.423567 3.344570 2.142305 24 H 3.236633 5.042903 4.739424 3.384322 2.155671 25 H 4.342891 2.722361 2.701203 2.227104 2.227105 6 7 8 9 10 6 C 0.000000 7 C 3.959611 0.000000 8 C 4.393820 1.505292 0.000000 9 C 2.510827 3.858665 5.020171 0.000000 10 C 3.038382 2.559935 3.904855 1.502482 0.000000 11 C 2.622129 2.571663 3.028216 3.284173 2.622133 12 Cl 3.231339 4.135378 4.777765 3.447911 3.231349 13 H 2.206735 5.423826 6.240567 2.094228 3.489017 14 H 4.767407 3.487318 2.097961 6.252405 5.481654 15 H 2.689664 3.529596 3.087927 4.503045 4.314134 16 H 2.873074 3.954264 3.320262 5.017388 4.780122 17 H 1.099419 4.423576 4.662917 3.199592 3.778973 18 H 1.100223 4.739422 5.042901 3.236629 3.833866 19 H 4.314147 1.100832 2.129411 3.910254 2.689663 20 H 4.780121 1.099820 2.146856 4.333175 2.873079 21 H 5.481654 2.219346 1.088036 5.990297 4.767407 22 H 3.489017 4.711539 5.977830 1.088225 2.206736 23 H 3.778969 2.578164 3.999637 2.123023 1.099419 24 H 3.833870 3.021538 4.416137 2.136169 1.100223 25 H 3.515491 2.701196 2.722358 4.342891 3.515494 11 12 13 14 15 11 C 0.000000 12 Cl 1.788981 0.000000 13 H 4.275173 4.182357 0.000000 14 H 3.953833 5.633809 6.898587 0.000000 15 H 3.486327 4.978562 4.637172 2.660916 0.000000 16 H 2.946845 4.241086 5.061450 2.460174 1.749756 17 H 3.513862 4.307732 2.532548 4.738954 2.259582 18 H 2.862585 3.026714 2.519488 5.162638 3.302061 19 H 3.486327 4.978564 5.523097 4.012769 3.744599 20 H 2.946835 4.241080 6.096303 4.198284 4.587914 21 H 3.953831 5.633808 7.306291 2.409294 4.012766 22 H 4.275174 4.182361 2.403767 7.306292 5.523086 23 H 3.513865 4.307744 4.093337 5.729142 4.606064 24 H 2.862596 3.026737 4.125372 6.111319 5.246583 25 H 1.084343 2.373807 5.323233 3.471629 3.761801 16 17 18 19 20 16 H 0.000000 17 H 2.872728 0.000000 18 H 2.935483 1.748558 0.000000 19 H 4.587921 4.606088 5.246591 0.000000 20 H 4.803542 5.377613 5.471836 1.749755 0.000000 21 H 4.198287 5.729147 6.111317 2.660912 2.460173 22 H 6.096302 4.093341 4.125368 4.637179 5.061457 23 H 5.377607 4.302257 4.707027 2.259580 2.872745 24 H 5.471846 4.707034 4.439223 3.302048 2.935480 25 H 2.914752 4.285287 3.645482 3.761796 2.914736 21 22 23 24 25 21 H 0.000000 22 H 6.898589 0.000000 23 H 4.738954 2.532549 0.000000 24 H 5.162635 2.519488 1.748558 0.000000 25 H 3.471624 5.323234 4.285290 3.645490 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012051 1.407231 0.665965 2 6 0 2.794985 -0.040010 0.667753 3 6 0 1.591102 0.308066 1.501666 4 6 0 0.252521 0.203245 0.766657 5 6 0 0.252521 0.203269 -0.766653 6 6 0 -0.912752 0.840680 1.519202 7 6 0 1.591104 0.308103 -1.501657 8 6 0 2.794986 -0.039992 -0.667749 9 6 0 -2.012051 1.407252 -0.665927 10 6 0 -0.912746 0.840733 -1.519180 11 6 0 0.029540 -1.077554 -0.000017 12 17 0 -1.536630 -1.942172 -0.000027 13 1 0 -2.854007 1.840945 1.201908 14 1 0 3.710156 -0.280906 1.204646 15 1 0 1.706816 1.338144 1.872314 16 1 0 1.561304 -0.323225 2.401770 17 1 0 -0.514098 1.647172 2.151157 18 1 0 -1.336934 0.105838 2.219606 19 1 0 1.706822 1.338188 -1.872285 20 1 0 1.561307 -0.323171 -2.401772 21 1 0 3.710157 -0.280874 -1.204648 22 1 0 -2.854006 1.840983 -1.201858 23 1 0 -0.514089 1.647250 -2.151101 24 1 0 -1.336924 0.105918 -2.219617 25 1 0 0.833238 -1.805475 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011561 0.7234213 0.6812492 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7118166339 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374234 A.U. after 7 cycles Convg = 0.8506D-08 -V/T = 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013098 0.000006110 0.000009966 2 6 -0.000012797 0.000016999 -0.000003025 3 6 0.000012546 0.000013118 0.000009722 4 6 -0.000002726 -0.000013733 -0.000026538 5 6 -0.000004030 0.000013558 -0.000026177 6 6 -0.000009788 -0.000005243 0.000007470 7 6 0.000012906 -0.000013021 0.000009683 8 6 -0.000012976 -0.000016982 -0.000003126 9 6 0.000012928 -0.000006301 0.000009785 10 6 -0.000009361 0.000005364 0.000007610 11 6 0.000028248 -0.000000185 0.000071551 12 17 -0.000032913 0.000000168 -0.000021725 13 1 0.000000905 0.000000885 0.000008221 14 1 0.000003914 -0.000006525 -0.000013841 15 1 0.000000144 -0.000001129 -0.000006399 16 1 -0.000001149 -0.000001671 -0.000007435 17 1 0.000005842 0.000000980 0.000003391 18 1 0.000001161 0.000003380 0.000002208 19 1 0.000000223 0.000001036 -0.000006377 20 1 -0.000001162 0.000001818 -0.000007503 21 1 0.000003879 0.000006615 -0.000013757 22 1 0.000000849 -0.000000906 0.000008141 23 1 0.000005782 -0.000001060 0.000003530 24 1 0.000001198 -0.000003409 0.000002255 25 1 -0.000016722 0.000000134 -0.000017630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071551 RMS 0.000013448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035844 RMS 0.000004923 Search for a local minimum. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.03D-06 DEPred=-6.52D-07 R= 1.58D+00 SS= 1.41D+00 RLast= 2.55D-02 DXNew= 2.1917D+00 7.6498D-02 Trust test= 1.58D+00 RLast= 2.55D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00112 0.00255 0.01072 0.01225 0.01540 Eigenvalues --- 0.01628 0.01837 0.01876 0.02003 0.02077 Eigenvalues --- 0.02734 0.02930 0.03203 0.03812 0.03871 Eigenvalues --- 0.04247 0.04521 0.05058 0.05830 0.05889 Eigenvalues --- 0.05894 0.06111 0.09717 0.09826 0.09891 Eigenvalues --- 0.10040 0.10052 0.10160 0.10320 0.10431 Eigenvalues --- 0.11469 0.11676 0.15335 0.15992 0.15995 Eigenvalues --- 0.16000 0.16058 0.18414 0.18641 0.18947 Eigenvalues --- 0.21590 0.21932 0.21995 0.24191 0.25796 Eigenvalues --- 0.29900 0.30704 0.30746 0.31327 0.31712 Eigenvalues --- 0.32237 0.32277 0.32304 0.32306 0.32319 Eigenvalues --- 0.32397 0.32449 0.32649 0.32742 0.33371 Eigenvalues --- 0.33551 0.33830 0.34164 0.34211 0.34291 Eigenvalues --- 0.34589 0.35008 0.56679 0.57565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.88033115D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07214 -0.02437 -0.14904 0.16411 -0.06285 Iteration 1 RMS(Cart)= 0.00010112 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R2 2.51691 -0.00001 0.00002 -0.00003 -0.00001 2.51690 R3 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R4 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R5 2.52373 -0.00001 0.00001 -0.00003 -0.00001 2.52372 R6 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R7 2.89259 -0.00001 -0.00001 -0.00001 -0.00002 2.89257 R8 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R9 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R10 2.89753 0.00000 -0.00006 0.00000 -0.00005 2.89748 R11 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R12 2.85214 0.00002 0.00008 0.00001 0.00009 2.85223 R13 2.89259 -0.00001 -0.00001 -0.00001 -0.00003 2.89257 R14 2.88485 0.00000 0.00002 -0.00001 0.00001 2.88486 R15 2.85215 0.00001 0.00008 0.00001 0.00009 2.85223 R16 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R17 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R18 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R19 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R20 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R21 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R22 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R23 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R24 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R25 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R26 3.38068 -0.00004 -0.00018 -0.00004 -0.00022 3.38046 R27 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 A1 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17473 A2 2.02271 0.00000 0.00000 0.00001 0.00001 2.02272 A3 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08574 A4 2.15794 -0.00001 -0.00001 -0.00003 -0.00004 2.15789 A5 2.03816 -0.00001 0.00002 -0.00004 -0.00002 2.03813 A6 2.08685 0.00001 0.00000 0.00007 0.00006 2.08692 A7 2.00153 0.00001 -0.00001 0.00003 0.00003 2.00156 A8 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89526 A9 1.92019 0.00000 0.00002 0.00000 0.00001 1.92020 A10 1.89407 0.00000 -0.00001 0.00001 0.00000 1.89408 A11 1.90708 0.00000 0.00002 0.00000 0.00001 1.90710 A12 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A13 2.07166 0.00000 0.00001 -0.00003 -0.00002 2.07163 A14 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A15 2.01665 -0.00001 -0.00003 -0.00001 -0.00005 2.01660 A16 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A17 2.08515 0.00000 -0.00003 0.00000 -0.00003 2.08513 A18 2.07165 0.00000 0.00001 -0.00003 -0.00002 2.07163 A19 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A20 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A21 2.01664 -0.00001 -0.00003 -0.00001 -0.00005 2.01660 A22 2.08516 0.00000 -0.00003 0.00000 -0.00003 2.08513 A23 2.02193 0.00000 0.00002 -0.00001 0.00001 2.02194 A24 1.89138 0.00000 -0.00002 0.00001 -0.00001 1.89137 A25 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A26 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A27 1.90627 0.00000 0.00000 0.00001 0.00001 1.90629 A28 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A29 2.00154 0.00001 -0.00001 0.00003 0.00003 2.00156 A30 1.89408 0.00000 -0.00001 0.00001 0.00000 1.89408 A31 1.90708 0.00000 0.00002 0.00000 0.00001 1.90710 A32 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89526 A33 1.92019 0.00000 0.00002 0.00000 0.00001 1.92020 A34 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A35 2.15794 -0.00001 -0.00001 -0.00003 -0.00005 2.15790 A36 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 A37 2.03816 -0.00001 0.00002 -0.00004 -0.00002 2.03813 A38 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17472 A39 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08574 A40 2.02271 0.00000 0.00000 0.00000 0.00001 2.02272 A41 2.02193 0.00000 0.00002 -0.00001 0.00001 2.02194 A42 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A43 1.90628 0.00000 0.00000 0.00001 0.00001 1.90629 A44 1.89137 0.00000 -0.00002 0.00001 -0.00001 1.89137 A45 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A46 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A47 2.14061 0.00000 0.00007 -0.00003 0.00004 2.14065 A48 2.04899 -0.00001 -0.00010 -0.00005 -0.00015 2.04884 A49 2.14061 0.00000 0.00007 -0.00003 0.00004 2.14065 A50 2.04899 -0.00001 -0.00011 -0.00005 -0.00015 2.04884 A51 1.90121 0.00001 0.00007 0.00009 0.00016 1.90137 D1 -0.02388 0.00000 0.00012 -0.00008 0.00004 -0.02384 D2 2.10219 0.00000 0.00012 -0.00005 0.00007 2.10226 D3 -2.18643 0.00000 0.00009 -0.00005 0.00004 -2.18638 D4 3.11754 0.00000 0.00014 -0.00002 0.00013 3.11766 D5 -1.03958 0.00000 0.00014 0.00001 0.00015 -1.03943 D6 0.95499 0.00000 0.00011 0.00002 0.00013 0.95512 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14141 0.00000 0.00002 0.00007 0.00009 3.14150 D9 -3.14142 0.00000 -0.00002 -0.00007 -0.00008 -3.14150 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34662 0.00000 0.00004 0.00010 0.00013 0.34675 D12 -1.77506 0.00000 0.00006 0.00008 0.00014 -1.77492 D13 2.50449 0.00000 0.00006 0.00012 0.00018 2.50468 D14 -2.81843 0.00000 0.00002 0.00001 0.00003 -2.81840 D15 1.34308 0.00000 0.00004 0.00000 0.00003 1.34311 D16 -0.66056 0.00000 0.00004 0.00003 0.00008 -0.66048 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11751 0.00000 -0.00002 -0.00009 -0.00011 3.11740 D19 -3.11751 0.00000 0.00002 0.00009 0.00011 -3.11740 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32830 0.00000 -0.00004 -0.00009 -0.00013 -0.32843 D22 -2.92330 0.00000 -0.00009 -0.00009 -0.00017 -2.92347 D23 0.85250 0.00000 -0.00002 -0.00011 -0.00012 0.85237 D24 1.79404 0.00000 -0.00006 -0.00010 -0.00016 1.79388 D25 -0.80096 0.00000 -0.00011 -0.00009 -0.00020 -0.80116 D26 2.97484 0.00000 -0.00004 -0.00011 -0.00015 2.97469 D27 -2.49315 0.00000 -0.00007 -0.00011 -0.00018 -2.49333 D28 1.19503 0.00000 -0.00012 -0.00010 -0.00022 1.19481 D29 -1.31236 0.00000 -0.00004 -0.00013 -0.00017 -1.31253 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56286 0.00000 -0.00006 0.00000 -0.00006 -2.56293 D32 2.56288 0.00000 0.00006 0.00000 0.00006 2.56293 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61261 0.00000 -0.00006 0.00006 0.00000 2.61261 D35 0.48528 0.00000 -0.00005 0.00004 -0.00002 0.48527 D36 -1.50689 0.00000 -0.00001 -0.00002 -0.00003 -1.50692 D37 0.02259 0.00000 -0.00012 0.00008 -0.00004 0.02255 D38 -2.10473 0.00000 -0.00010 0.00005 -0.00005 -2.10479 D39 2.18627 0.00000 -0.00007 0.00000 -0.00006 2.18621 D40 -1.19018 0.00000 -0.00014 0.00008 -0.00006 -1.19024 D41 2.96568 0.00000 -0.00013 0.00005 -0.00008 2.96560 D42 0.97350 0.00000 -0.00009 0.00000 -0.00009 0.97341 D43 2.41147 0.00000 -0.00007 0.00006 -0.00001 2.41146 D44 -0.03205 -0.00001 -0.00014 -0.00001 -0.00014 -0.03219 D45 -0.05740 0.00000 -0.00001 0.00003 0.00002 -0.05738 D46 -2.50092 -0.00001 -0.00008 -0.00004 -0.00012 -2.50103 D47 0.32829 0.00000 0.00004 0.00010 0.00014 0.32842 D48 -1.79405 0.00000 0.00006 0.00010 0.00016 -1.79389 D49 2.49314 0.00000 0.00007 0.00011 0.00018 2.49332 D50 2.92329 0.00000 0.00009 0.00009 0.00018 2.92347 D51 0.80095 0.00000 0.00011 0.00009 0.00021 0.80115 D52 -1.19504 0.00000 0.00012 0.00011 0.00023 -1.19482 D53 -0.85250 0.00000 0.00002 0.00011 0.00013 -0.85238 D54 -2.97485 0.00000 0.00004 0.00011 0.00015 -2.97469 D55 1.31235 0.00000 0.00005 0.00013 0.00017 1.31252 D56 -0.02260 0.00000 0.00012 -0.00008 0.00004 -0.02256 D57 2.10472 0.00000 0.00011 -0.00005 0.00006 2.10478 D58 -2.18629 0.00000 0.00007 0.00000 0.00007 -2.18622 D59 -2.61262 0.00000 0.00007 -0.00006 0.00001 -2.61261 D60 -0.48530 0.00000 0.00005 -0.00003 0.00002 -0.48528 D61 1.50688 0.00000 0.00001 0.00002 0.00003 1.50691 D62 1.19017 0.00000 0.00014 -0.00007 0.00007 1.19024 D63 -2.96569 0.00000 0.00013 -0.00005 0.00008 -2.96561 D64 -0.97351 0.00000 0.00009 0.00000 0.00009 -0.97342 D65 -2.41147 0.00000 0.00007 -0.00006 0.00001 -2.41146 D66 0.03205 0.00001 0.00014 0.00001 0.00014 0.03219 D67 0.05739 0.00000 0.00001 -0.00003 -0.00002 0.05738 D68 2.50092 0.00001 0.00008 0.00004 0.00011 2.50103 D69 -0.34661 0.00000 -0.00004 -0.00010 -0.00014 -0.34675 D70 2.81844 0.00000 -0.00002 -0.00001 -0.00003 2.81841 D71 1.77506 0.00000 -0.00006 -0.00008 -0.00014 1.77492 D72 -1.34307 0.00000 -0.00004 0.00000 -0.00004 -1.34311 D73 -2.50449 0.00000 -0.00007 -0.00012 -0.00019 -2.50467 D74 0.66057 0.00000 -0.00005 -0.00003 -0.00008 0.66049 D75 0.02389 0.00000 -0.00013 0.00008 -0.00005 0.02385 D76 -2.10218 0.00000 -0.00012 0.00005 -0.00007 -2.10225 D77 2.18644 0.00000 -0.00009 0.00004 -0.00005 2.18639 D78 -3.11753 0.00000 -0.00014 0.00001 -0.00013 -3.11766 D79 1.03958 0.00000 -0.00014 -0.00002 -0.00015 1.03943 D80 -0.95499 0.00000 -0.00011 -0.00002 -0.00013 -0.95512 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.397450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3319 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5053 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3355 -DE/DX = 0.0 ! ! R6 R(2,14) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0998 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5266 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5307 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5266 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R16 R(6,17) 1.0994 -DE/DX = 0.0 ! ! R17 R(6,18) 1.1002 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R19 R(7,19) 1.1008 -DE/DX = 0.0 ! ! R20 R(7,20) 1.0998 -DE/DX = 0.0 ! ! R21 R(8,21) 1.088 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5025 -DE/DX = 0.0 ! ! R23 R(9,22) 1.0882 -DE/DX = 0.0 ! ! R24 R(10,23) 1.0994 -DE/DX = 0.0 ! ! R25 R(10,24) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 124.6032 -DE/DX = 0.0 ! ! A2 A(6,1,13) 115.8925 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5042 -DE/DX = 0.0 ! ! A4 A(3,2,8) 123.6408 -DE/DX = 0.0 ! ! A5 A(3,2,14) 116.7778 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5679 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6795 -DE/DX = 0.0 ! ! A8 A(2,3,15) 108.5923 -DE/DX = 0.0 ! ! A9 A(2,3,16) 110.0189 -DE/DX = 0.0 ! ! A10 A(4,3,15) 108.5225 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.2679 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.3309 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6971 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 115.5454 -DE/DX = 0.0 ! ! A16 A(5,4,6) 119.5345 -DE/DX = 0.0 ! ! A17 A(6,4,11) 119.4704 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.697 -DE/DX = 0.0 ! ! A19 A(4,5,10) 119.5347 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 115.5451 -DE/DX = 0.0 ! ! A22 A(10,5,11) 119.4708 -DE/DX = 0.0 ! ! A23 A(1,6,4) 115.8483 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.3679 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.3467 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.2326 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2215 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.297 -DE/DX = 0.0 ! ! A29 A(5,7,8) 114.6796 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.5226 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2678 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.0188 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3309 -DE/DX = 0.0 ! ! A35 A(2,8,7) 123.6409 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5679 -DE/DX = 0.0 ! ! A37 A(7,8,21) 116.7777 -DE/DX = 0.0 ! ! A38 A(1,9,10) 124.6032 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5042 -DE/DX = 0.0 ! ! A40 A(10,9,22) 115.8926 -DE/DX = 0.0 ! ! A41 A(5,10,9) 115.8483 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.2326 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2215 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.3678 -DE/DX = 0.0 ! ! A45 A(9,10,24) 109.3468 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.297 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.648 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3985 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6481 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3985 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9311 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -1.3684 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 120.4465 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -125.2731 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 178.6217 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -59.5634 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 54.7171 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) -0.0003 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) 179.9898 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) -179.9901 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 19.8598 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -101.7032 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) 143.497 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -161.4844 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) 76.9526 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) -37.8473 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) 178.6202 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) -178.6203 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -18.8101 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -167.4927 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 48.8444 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) 102.791 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) -45.8916 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) 170.4455 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) -142.8471 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) 68.4703 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -75.1926 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0004 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8413 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8421 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0003 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 149.6917 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 27.8048 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -86.3385 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 1.2945 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -120.5924 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 125.2643 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -68.1923 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) 169.9208 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 55.7775 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 138.1671 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) -1.8363 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -3.2886 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) -143.292 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 18.8095 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -102.7918 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 142.8463 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 167.4922 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 45.8909 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -68.471 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -48.8448 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) -170.4461 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 75.192 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -1.2951 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 120.5917 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -125.265 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -149.6923 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -27.8055 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 86.3378 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 68.1918 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) -169.9214 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -55.7781 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -138.1673 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) 1.8362 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 3.2884 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) 143.292 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -19.8596 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 161.4846 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 101.7037 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -76.9522 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -143.4965 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 37.8476 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 1.369 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -120.4459 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 125.2737 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -178.6214 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 59.5637 -DE/DX = 0.0 ! ! D80 D(22,9,10,24) -54.7167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113597 -0.668331 -0.743928 2 6 0 -4.864631 -0.672007 -0.096364 3 6 0 -3.620301 -1.505495 -0.247508 4 6 0 -2.316418 -0.771848 0.076025 5 6 0 -2.316242 0.761450 0.081792 6 6 0 -1.063197 -1.522867 -0.366599 7 6 0 -3.619961 1.497806 -0.236205 8 6 0 -4.864480 0.663485 -0.091338 9 6 0 0.113749 0.663551 -0.738919 10 6 0 -1.062853 1.515493 -0.355179 11 6 0 -2.304258 -0.010090 1.378919 12 17 0 -0.899247 -0.014419 2.486338 13 1 0 1.014739 -1.203272 -1.037210 14 1 0 -5.806831 -1.209128 -0.009277 15 1 0 -3.567279 -1.872237 -1.284099 16 1 0 -3.693496 -2.407954 0.376841 17 1 0 -1.325691 -2.151539 -1.229496 18 1 0 -0.764030 -2.226299 0.424712 19 1 0 -3.566859 1.872335 -1.270003 20 1 0 -3.692952 2.395554 0.394925 21 1 0 -5.806557 1.200149 -0.000211 22 1 0 1.015013 1.200478 -1.028171 23 1 0 -1.325206 2.150688 -1.213328 24 1 0 -0.763529 2.212893 0.441394 25 1 0 -3.215477 -0.012196 1.966690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020170 0.000000 3 C 3.858662 1.505292 0.000000 4 C 2.566712 2.555989 1.530694 0.000000 5 C 2.937721 2.929305 2.635915 1.533309 0.000000 6 C 1.502482 3.904855 2.559935 1.526601 2.643726 7 C 4.346193 2.505364 3.003323 2.635914 1.530695 8 C 5.194310 1.335502 2.505363 2.929302 2.555990 9 C 1.331892 5.194311 4.346191 2.937723 2.566711 10 C 2.510826 4.393820 3.959608 2.643726 1.526599 11 C 3.284172 3.028218 2.571667 1.509289 1.509290 12 Cl 3.447909 4.777765 4.135379 2.896840 2.896842 13 H 1.088225 5.977829 4.711536 3.538648 4.025883 14 H 5.990295 1.088036 2.219347 3.518732 4.009449 15 H 3.910246 2.129410 1.100832 2.150685 3.219792 16 H 4.333171 2.146857 1.099819 2.159555 3.468286 17 H 2.123024 3.999638 2.578160 2.142305 3.344574 18 H 2.136167 4.416138 3.021544 2.155671 3.384317 19 H 4.503055 3.087932 3.529602 3.219798 2.150688 20 H 5.017389 3.320260 3.954261 3.468282 2.159555 21 H 6.252405 2.097961 3.487317 4.009446 3.518733 22 H 2.094228 6.240567 5.423823 4.025885 3.538647 23 H 3.199587 4.662912 4.423567 3.344570 2.142305 24 H 3.236633 5.042903 4.739424 3.384322 2.155671 25 H 4.342891 2.722361 2.701203 2.227104 2.227105 6 7 8 9 10 6 C 0.000000 7 C 3.959611 0.000000 8 C 4.393820 1.505292 0.000000 9 C 2.510827 3.858665 5.020171 0.000000 10 C 3.038382 2.559935 3.904855 1.502482 0.000000 11 C 2.622129 2.571663 3.028216 3.284173 2.622133 12 Cl 3.231339 4.135378 4.777765 3.447911 3.231349 13 H 2.206735 5.423826 6.240567 2.094228 3.489017 14 H 4.767407 3.487318 2.097961 6.252405 5.481654 15 H 2.689664 3.529596 3.087927 4.503045 4.314134 16 H 2.873074 3.954264 3.320262 5.017388 4.780122 17 H 1.099419 4.423576 4.662917 3.199592 3.778973 18 H 1.100223 4.739422 5.042901 3.236629 3.833866 19 H 4.314147 1.100832 2.129411 3.910254 2.689663 20 H 4.780121 1.099820 2.146856 4.333175 2.873079 21 H 5.481654 2.219346 1.088036 5.990297 4.767407 22 H 3.489017 4.711539 5.977830 1.088225 2.206736 23 H 3.778969 2.578164 3.999637 2.123023 1.099419 24 H 3.833870 3.021538 4.416137 2.136169 1.100223 25 H 3.515491 2.701196 2.722358 4.342891 3.515494 11 12 13 14 15 11 C 0.000000 12 Cl 1.788981 0.000000 13 H 4.275173 4.182357 0.000000 14 H 3.953833 5.633809 6.898587 0.000000 15 H 3.486327 4.978562 4.637172 2.660916 0.000000 16 H 2.946845 4.241086 5.061450 2.460174 1.749756 17 H 3.513862 4.307732 2.532548 4.738954 2.259582 18 H 2.862585 3.026714 2.519488 5.162638 3.302061 19 H 3.486327 4.978564 5.523097 4.012769 3.744599 20 H 2.946835 4.241080 6.096303 4.198284 4.587914 21 H 3.953831 5.633808 7.306291 2.409294 4.012766 22 H 4.275174 4.182361 2.403767 7.306292 5.523086 23 H 3.513865 4.307744 4.093337 5.729142 4.606064 24 H 2.862596 3.026737 4.125372 6.111319 5.246583 25 H 1.084343 2.373807 5.323233 3.471629 3.761801 16 17 18 19 20 16 H 0.000000 17 H 2.872728 0.000000 18 H 2.935483 1.748558 0.000000 19 H 4.587921 4.606088 5.246591 0.000000 20 H 4.803542 5.377613 5.471836 1.749755 0.000000 21 H 4.198287 5.729147 6.111317 2.660912 2.460173 22 H 6.096302 4.093341 4.125368 4.637179 5.061457 23 H 5.377607 4.302257 4.707027 2.259580 2.872745 24 H 5.471846 4.707034 4.439223 3.302048 2.935480 25 H 2.914752 4.285287 3.645482 3.761796 2.914736 21 22 23 24 25 21 H 0.000000 22 H 6.898589 0.000000 23 H 4.738954 2.532549 0.000000 24 H 5.162635 2.519488 1.748558 0.000000 25 H 3.471624 5.323234 4.285290 3.645490 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012051 1.407231 0.665965 2 6 0 2.794985 -0.040010 0.667753 3 6 0 1.591102 0.308066 1.501666 4 6 0 0.252521 0.203245 0.766657 5 6 0 0.252521 0.203269 -0.766653 6 6 0 -0.912752 0.840680 1.519202 7 6 0 1.591104 0.308103 -1.501657 8 6 0 2.794986 -0.039992 -0.667749 9 6 0 -2.012051 1.407252 -0.665927 10 6 0 -0.912746 0.840733 -1.519180 11 6 0 0.029540 -1.077554 -0.000017 12 17 0 -1.536630 -1.942172 -0.000027 13 1 0 -2.854007 1.840945 1.201908 14 1 0 3.710156 -0.280906 1.204646 15 1 0 1.706816 1.338144 1.872314 16 1 0 1.561304 -0.323225 2.401770 17 1 0 -0.514098 1.647172 2.151157 18 1 0 -1.336934 0.105838 2.219606 19 1 0 1.706822 1.338188 -1.872285 20 1 0 1.561307 -0.323171 -2.401772 21 1 0 3.710157 -0.280874 -1.204648 22 1 0 -2.854006 1.840983 -1.201858 23 1 0 -0.514089 1.647250 -2.151101 24 1 0 -1.336924 0.105918 -2.219617 25 1 0 0.833238 -1.805475 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011561 0.7234213 0.6812492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03793 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17235 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23836 Alpha virt. eigenvalues -- 0.25655 0.26769 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49321 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90516 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93196 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09619 1.11015 1.11419 1.13616 Alpha virt. eigenvalues -- 1.18348 1.19838 1.23399 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34160 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69338 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79614 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91754 1.97843 1.98634 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54169 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69575 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82246 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807938 -0.000113 0.002619 -0.033681 -0.008464 0.368307 2 C -0.000113 4.844529 0.372701 -0.033528 -0.012677 0.003587 3 C 0.002619 0.372701 4.944711 0.376093 -0.031041 -0.031511 4 C -0.033681 -0.033528 0.376093 5.028153 0.343300 0.375595 5 C -0.008464 -0.012677 -0.031041 0.343300 5.028153 -0.031126 6 C 0.368307 0.003587 -0.031511 0.375595 -0.031126 4.957597 7 C 0.000336 -0.046134 -0.025942 -0.031042 0.376093 0.002357 8 C -0.000014 0.691453 -0.046134 -0.012677 -0.033527 0.000491 9 C 0.706333 -0.000014 0.000336 -0.008464 -0.033681 -0.039561 10 C -0.039561 0.000491 0.002357 -0.031126 0.375595 -0.031270 11 C -0.001958 -0.005429 -0.030966 0.176044 0.176044 -0.028570 12 Cl -0.001723 0.000098 0.002103 -0.044418 -0.044418 -0.004230 13 H 0.369657 0.000002 -0.000106 0.004259 0.000096 -0.051157 14 H 0.000001 0.371015 -0.047781 0.003883 0.000050 -0.000125 15 H 0.000151 -0.035260 0.369772 -0.033872 -0.003307 -0.009549 16 H -0.000025 -0.032689 0.366387 -0.035064 0.005312 -0.000768 17 H -0.033912 0.000309 -0.007780 -0.042286 -0.000402 0.372462 18 H -0.033707 -0.000122 -0.000508 -0.029278 0.003930 0.364178 19 H 0.000021 -0.004173 0.001556 -0.003307 -0.033872 0.000135 20 H -0.000009 0.002815 0.000292 0.005312 -0.035064 -0.000116 21 H 0.000000 -0.038210 0.006119 0.000050 0.003883 0.000003 22 H -0.036715 0.000000 0.000000 0.000096 0.004259 0.006549 23 H -0.000331 -0.000007 0.000044 -0.000403 -0.042286 0.000879 24 H -0.000349 -0.000010 -0.000145 0.003930 -0.029278 0.000617 25 H -0.000137 0.007280 -0.008238 -0.030059 -0.030059 0.001577 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706333 -0.039561 -0.001958 -0.001723 2 C -0.046134 0.691453 -0.000014 0.000491 -0.005429 0.000098 3 C -0.025942 -0.046134 0.000336 0.002357 -0.030966 0.002103 4 C -0.031042 -0.012677 -0.008464 -0.031126 0.176044 -0.044418 5 C 0.376093 -0.033527 -0.033681 0.375595 0.176044 -0.044418 6 C 0.002357 0.000491 -0.039561 -0.031270 -0.028570 -0.004230 7 C 4.944712 0.372701 0.002619 -0.031511 -0.030966 0.002103 8 C 0.372701 4.844529 -0.000113 0.003587 -0.005429 0.000098 9 C 0.002619 -0.000113 4.807938 0.368307 -0.001958 -0.001722 10 C -0.031511 0.003587 0.368307 4.957595 -0.028570 -0.004230 11 C -0.030966 -0.005429 -0.001958 -0.028570 5.404562 0.237614 12 Cl 0.002103 0.000098 -0.001722 -0.004230 0.237614 16.953254 13 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000061 14 H 0.006119 -0.038210 0.000000 0.000003 0.000166 0.000004 15 H 0.001556 -0.004173 0.000021 0.000135 0.006366 -0.000118 16 H 0.000292 0.002815 -0.000009 -0.000116 -0.009403 0.000343 17 H 0.000044 -0.000007 -0.000331 0.000879 0.005746 0.000152 18 H -0.000145 -0.000010 -0.000349 0.000617 -0.013597 0.006543 19 H 0.369772 -0.035260 0.000151 -0.009549 0.006366 -0.000118 20 H 0.366386 -0.032689 -0.000025 -0.000768 -0.009403 0.000343 21 H -0.047782 0.371015 0.000001 -0.000125 0.000166 0.000004 22 H -0.000106 0.000002 0.369657 -0.051157 -0.000041 0.000061 23 H -0.007780 0.000309 -0.033912 0.372462 0.005746 0.000152 24 H -0.000508 -0.000122 -0.033707 0.364178 -0.013596 0.006543 25 H -0.008238 0.007280 -0.000137 0.001577 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.369657 0.000001 0.000151 -0.000025 -0.033912 -0.033707 2 C 0.000002 0.371015 -0.035260 -0.032689 0.000309 -0.000122 3 C -0.000106 -0.047781 0.369772 0.366387 -0.007780 -0.000508 4 C 0.004259 0.003883 -0.033872 -0.035064 -0.042286 -0.029278 5 C 0.000096 0.000050 -0.003307 0.005312 -0.000402 0.003930 6 C -0.051157 -0.000125 -0.009549 -0.000768 0.372462 0.364178 7 C 0.000000 0.006119 0.001556 0.000292 0.000044 -0.000145 8 C 0.000000 -0.038210 -0.004173 0.002815 -0.000007 -0.000010 9 C -0.036715 0.000000 0.000021 -0.000009 -0.000331 -0.000349 10 C 0.006549 0.000003 0.000135 -0.000116 0.000879 0.000617 11 C -0.000041 0.000166 0.006366 -0.009403 0.005746 -0.013597 12 Cl 0.000061 0.000004 -0.000118 0.000343 0.000152 0.006543 13 H 0.642882 0.000000 -0.000016 0.000004 -0.001253 -0.001278 14 H 0.000000 0.635653 0.001523 -0.004324 -0.000006 0.000004 15 H -0.000016 0.001523 0.626788 -0.042121 0.007771 -0.000261 16 H 0.000004 -0.004324 -0.042121 0.639003 -0.000557 0.001926 17 H -0.001253 -0.000006 0.007771 -0.000557 0.636203 -0.041543 18 H -0.001278 0.000004 -0.000261 0.001926 -0.041543 0.621374 19 H 0.000000 -0.000166 0.000210 -0.000047 -0.000014 0.000000 20 H 0.000000 -0.000153 -0.000047 0.000042 -0.000001 0.000005 21 H 0.000000 -0.010178 -0.000166 -0.000153 0.000000 0.000000 22 H -0.010687 0.000000 0.000000 0.000000 -0.000163 -0.000144 23 H -0.000163 0.000000 -0.000014 -0.000001 0.000059 -0.000030 24 H -0.000144 0.000000 0.000000 0.000005 -0.000030 0.000119 25 H 0.000004 -0.000201 0.000298 0.001139 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 -0.036715 -0.000331 -0.000349 2 C -0.004173 0.002815 -0.038210 0.000000 -0.000007 -0.000010 3 C 0.001556 0.000292 0.006119 0.000000 0.000044 -0.000145 4 C -0.003307 0.005312 0.000050 0.000096 -0.000403 0.003930 5 C -0.033872 -0.035064 0.003883 0.004259 -0.042286 -0.029278 6 C 0.000135 -0.000116 0.000003 0.006549 0.000879 0.000617 7 C 0.369772 0.366386 -0.047782 -0.000106 -0.007780 -0.000508 8 C -0.035260 -0.032689 0.371015 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369657 -0.033912 -0.033707 10 C -0.009549 -0.000768 -0.000125 -0.051157 0.372462 0.364178 11 C 0.006366 -0.009403 0.000166 -0.000041 0.005746 -0.013596 12 Cl -0.000118 0.000343 0.000004 0.000061 0.000152 0.006543 13 H 0.000000 0.000000 0.000000 -0.010687 -0.000163 -0.000144 14 H -0.000166 -0.000153 -0.010178 0.000000 0.000000 0.000000 15 H 0.000210 -0.000047 -0.000166 0.000000 -0.000014 0.000000 16 H -0.000047 0.000042 -0.000153 0.000000 -0.000001 0.000005 17 H -0.000014 -0.000001 0.000000 -0.000163 0.000059 -0.000030 18 H 0.000000 0.000005 0.000000 -0.000144 -0.000030 0.000119 19 H 0.626788 -0.042121 0.001523 -0.000016 0.007771 -0.000261 20 H -0.042121 0.639003 -0.004324 0.000004 -0.000557 0.001926 21 H 0.001523 -0.004324 0.635653 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642882 -0.001253 -0.001278 23 H 0.007771 -0.000557 -0.000006 -0.001253 0.636203 -0.041544 24 H -0.000261 0.001926 0.000004 -0.001278 -0.041544 0.621375 25 H 0.000298 0.001139 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.000137 2 C 0.007280 3 C -0.008238 4 C -0.030059 5 C -0.030059 6 C 0.001577 7 C -0.008238 8 C 0.007280 9 C -0.000137 10 C 0.001577 11 C 0.389077 12 Cl -0.046166 13 H 0.000004 14 H -0.000201 15 H 0.000298 16 H 0.001139 17 H -0.000072 18 H 0.000393 19 H 0.000298 20 H 0.001139 21 H -0.000201 22 H 0.000004 23 H -0.000072 24 H 0.000393 25 H 0.563452 Mulliken atomic charges: 1 1 C -0.064665 2 C -0.085916 3 C -0.214939 4 C 0.052487 5 C 0.052487 6 C -0.226350 7 C -0.214940 8 C -0.085917 9 C -0.064666 10 C -0.226350 11 C -0.227969 12 Cl -0.062333 13 H 0.078046 14 H 0.082723 15 H 0.114310 16 H 0.108008 17 H 0.104730 18 H 0.121885 19 H 0.114310 20 H 0.108008 21 H 0.082723 22 H 0.078046 23 H 0.104731 24 H 0.121884 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013381 2 C -0.003193 3 C 0.007379 4 C 0.052487 5 C 0.052487 6 C 0.000265 7 C 0.007378 8 C -0.003194 9 C 0.013380 10 C 0.000265 11 C -0.078302 12 Cl -0.062333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2041.7456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6370 Y= 1.4852 Z= 0.0000 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3718 YY= -81.7693 ZZ= -73.6259 XY= -3.7651 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= -3.7651 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5755 YYY= -4.7463 ZZZ= 0.0001 XYY= 0.0181 XXY= -0.0476 XXZ= 0.0000 XZZ= -0.2499 YZZ= 1.5001 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1601 YYYY= -685.2007 ZZZZ= -633.7477 XXXY= -13.9739 XXXZ= -0.0002 YYYX= 10.4316 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -353.5591 XXZZ= -328.6883 YYZZ= -212.2978 XXYZ= -0.0003 YYXZ= 0.0002 ZZXY= -1.7781 N-N= 8.087118166339D+02 E-N=-3.698873940187D+03 KE= 8.815270254021D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\05-M ar-2013\0\\# b3lyp/6-31G(d,p) opt freq\\[No Title]\\0,1\C,0.1135970437 ,-0.6683312047,-0.7439280137\C,-4.8646314342,-0.6720070127,-0.09636368 7\C,-3.6203012408,-1.5054948743,-0.2475083823\C,-2.3164179167,-0.77184 8082,0.0760250729\C,-2.3162420617,0.761450478,0.081791682\C,-1.0631969 709,-1.5228674438,-0.3665993642\C,-3.6199614799,1.4978064422,-0.236204 8933\C,-4.8644798006,0.6634853254,-0.0913379735\C,0.113748786,0.663551 4773,-0.7389193825\C,-1.0628534589,1.5154927178,-0.3551788529\C,-2.304 2584191,-0.0100901212,1.378918669\Cl,-0.899247482,-0.0144192616,2.4863 383079\H,1.0147391679,-1.203271974,-1.0372103943\H,-5.8068308408,-1.20 91278597,-0.0092774754\H,-3.5672794288,-1.8722370763,-1.2840987702\H,- 3.6934956906,-2.4079544745,0.3768409626\H,-1.3256910109,-2.1515392138, -1.2294956491\H,-0.7640296898,-2.2262986125,0.424712267\H,-3.566859169 ,1.8723354472,-1.2700032777\H,-3.6929519718,2.395553584,0.3949253796\H ,-5.806557393,1.2001493972,-0.0002111126\H,1.0150130712,1.2004775598,- 1.0281707143\H,-1.325205738,2.1506877739,-1.2133282871\H,-0.7635294005 ,2.2128931746,0.4413939554\H,-3.2154774707,-0.0121961664,1.966689934\\ Version=EM64L-G09RevC.01\State=1-A\HF=-887.1533742\RMSD=8.506e-09\RMSF =1.345e-05\Dipole=-0.5406232,0.0026241,-0.6811376\Quadrupole=0.9722065 ,2.9463569,-3.9185634,0.0082282,-2.1279103,0.0260632\PG=C01 [X(C11H13C l1)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 1 hours 41 minutes 23.1 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 17:44:39 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1135970437,-0.6683312047,-0.7439280137 C,0,-4.8646314342,-0.6720070127,-0.096363687 C,0,-3.6203012408,-1.5054948743,-0.2475083823 C,0,-2.3164179167,-0.771848082,0.0760250729 C,0,-2.3162420617,0.761450478,0.081791682 C,0,-1.0631969709,-1.5228674438,-0.3665993642 C,0,-3.6199614799,1.4978064422,-0.2362048933 C,0,-4.8644798006,0.6634853254,-0.0913379735 C,0,0.113748786,0.6635514773,-0.7389193825 C,0,-1.0628534589,1.5154927178,-0.3551788529 C,0,-2.3042584191,-0.0100901212,1.378918669 Cl,0,-0.899247482,-0.0144192616,2.4863383079 H,0,1.0147391679,-1.203271974,-1.0372103943 H,0,-5.8068308408,-1.2091278597,-0.0092774754 H,0,-3.5672794288,-1.8722370763,-1.2840987702 H,0,-3.6934956906,-2.4079544745,0.3768409626 H,0,-1.3256910109,-2.1515392138,-1.2294956491 H,0,-0.7640296898,-2.2262986125,0.424712267 H,0,-3.566859169,1.8723354472,-1.2700032777 H,0,-3.6929519718,2.395553584,0.3949253796 H,0,-5.806557393,1.2001493972,-0.0002111126 H,0,1.0150130712,1.2004775598,-1.0281707143 H,0,-1.325205738,2.1506877739,-1.2133282871 H,0,-0.7635294005,2.2128931746,0.4413939554 H,0,-3.2154774707,-0.0121961664,1.966689934 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5025 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.3319 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5053 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3355 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5307 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0998 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5333 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5266 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.5093 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5307 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.5266 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.5093 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.0994 calculate D2E/DX2 analytically ! ! R17 R(6,18) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5053 calculate D2E/DX2 analytically ! ! R19 R(7,19) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(7,20) 1.0998 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.088 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5025 calculate D2E/DX2 analytically ! ! R23 R(9,22) 1.0882 calculate D2E/DX2 analytically ! ! R24 R(10,23) 1.0994 calculate D2E/DX2 analytically ! ! R25 R(10,24) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.789 calculate D2E/DX2 analytically ! ! R27 R(11,25) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(6,1,9) 124.6032 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 115.8925 calculate D2E/DX2 analytically ! ! A3 A(9,1,13) 119.5042 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 123.6408 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 116.7778 calculate D2E/DX2 analytically ! ! A6 A(8,2,14) 119.5679 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.6795 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 108.5923 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 110.0189 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 108.5225 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 109.2679 calculate D2E/DX2 analytically ! ! A12 A(15,3,16) 105.3309 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.6971 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 113.7164 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 115.5454 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 119.5345 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 119.4704 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 118.697 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 119.5347 calculate D2E/DX2 analytically ! ! A20 A(7,5,10) 113.7164 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 115.5451 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 119.4708 calculate D2E/DX2 analytically ! ! A23 A(1,6,4) 115.8483 calculate D2E/DX2 analytically ! ! A24 A(1,6,17) 108.3679 calculate D2E/DX2 analytically ! ! A25 A(1,6,18) 109.3467 calculate D2E/DX2 analytically ! ! A26 A(4,6,17) 108.2326 calculate D2E/DX2 analytically ! ! A27 A(4,6,18) 109.2215 calculate D2E/DX2 analytically ! ! A28 A(17,6,18) 105.297 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 114.6796 calculate D2E/DX2 analytically ! ! A30 A(5,7,19) 108.5226 calculate D2E/DX2 analytically ! ! A31 A(5,7,20) 109.2678 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 108.5923 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 110.0188 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.3309 calculate D2E/DX2 analytically ! ! A35 A(2,8,7) 123.6409 calculate D2E/DX2 analytically ! ! A36 A(2,8,21) 119.5679 calculate D2E/DX2 analytically ! ! A37 A(7,8,21) 116.7777 calculate D2E/DX2 analytically ! ! A38 A(1,9,10) 124.6032 calculate D2E/DX2 analytically ! ! A39 A(1,9,22) 119.5042 calculate D2E/DX2 analytically ! ! A40 A(10,9,22) 115.8926 calculate D2E/DX2 analytically ! ! A41 A(5,10,9) 115.8483 calculate D2E/DX2 analytically ! ! A42 A(5,10,23) 108.2326 calculate D2E/DX2 analytically ! ! A43 A(5,10,24) 109.2215 calculate D2E/DX2 analytically ! ! A44 A(9,10,23) 108.3678 calculate D2E/DX2 analytically ! ! A45 A(9,10,24) 109.3468 calculate D2E/DX2 analytically ! ! A46 A(23,10,24) 105.297 calculate D2E/DX2 analytically ! ! A47 A(4,11,12) 122.648 calculate D2E/DX2 analytically ! ! A48 A(4,11,25) 117.3985 calculate D2E/DX2 analytically ! ! A49 A(5,11,12) 122.6481 calculate D2E/DX2 analytically ! ! A50 A(5,11,25) 117.3985 calculate D2E/DX2 analytically ! ! A51 A(12,11,25) 108.9311 calculate D2E/DX2 analytically ! ! D1 D(9,1,6,4) -1.3684 calculate D2E/DX2 analytically ! ! D2 D(9,1,6,17) 120.4465 calculate D2E/DX2 analytically ! ! D3 D(9,1,6,18) -125.2731 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,4) 178.6217 calculate D2E/DX2 analytically ! ! D5 D(13,1,6,17) -59.5634 calculate D2E/DX2 analytically ! ! D6 D(13,1,6,18) 54.7171 calculate D2E/DX2 analytically ! ! D7 D(6,1,9,10) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,22) 179.9898 calculate D2E/DX2 analytically ! ! D9 D(13,1,9,10) -179.9901 calculate D2E/DX2 analytically ! ! D10 D(13,1,9,22) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 19.8598 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) -101.7032 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,16) 143.497 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -161.4844 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,15) 76.9526 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) -37.8473 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,7) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,21) 178.6202 calculate D2E/DX2 analytically ! ! D19 D(14,2,8,7) -178.6203 calculate D2E/DX2 analytically ! ! D20 D(14,2,8,21) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -18.8101 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -167.4927 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 48.8444 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,5) 102.791 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) -45.8916 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,11) 170.4455 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) -142.8471 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,6) 68.4703 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -75.1926 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) 0.0004 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) -146.8413 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,7) 146.8421 calculate D2E/DX2 analytically ! ! D33 D(6,4,5,10) 0.0003 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,1) 149.6917 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,17) 27.8048 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,18) -86.3385 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,1) 1.2945 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,17) -120.5924 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,18) 125.2643 calculate D2E/DX2 analytically ! ! D40 D(11,4,6,1) -68.1923 calculate D2E/DX2 analytically ! ! D41 D(11,4,6,17) 169.9208 calculate D2E/DX2 analytically ! ! D42 D(11,4,6,18) 55.7775 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,12) 138.1671 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,25) -1.8363 calculate D2E/DX2 analytically ! ! D45 D(6,4,11,12) -3.2886 calculate D2E/DX2 analytically ! ! D46 D(6,4,11,25) -143.292 calculate D2E/DX2 analytically ! ! D47 D(4,5,7,8) 18.8095 calculate D2E/DX2 analytically ! ! D48 D(4,5,7,19) -102.7918 calculate D2E/DX2 analytically ! ! D49 D(4,5,7,20) 142.8463 calculate D2E/DX2 analytically ! ! D50 D(10,5,7,8) 167.4922 calculate D2E/DX2 analytically ! ! D51 D(10,5,7,19) 45.8909 calculate D2E/DX2 analytically ! ! D52 D(10,5,7,20) -68.471 calculate D2E/DX2 analytically ! ! D53 D(11,5,7,8) -48.8448 calculate D2E/DX2 analytically ! ! D54 D(11,5,7,19) -170.4461 calculate D2E/DX2 analytically ! ! D55 D(11,5,7,20) 75.192 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,9) -1.2951 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,23) 120.5917 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,24) -125.265 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,9) -149.6923 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,23) -27.8055 calculate D2E/DX2 analytically ! ! D61 D(7,5,10,24) 86.3378 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,9) 68.1918 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,23) -169.9214 calculate D2E/DX2 analytically ! ! D64 D(11,5,10,24) -55.7781 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) -138.1673 calculate D2E/DX2 analytically ! ! D66 D(7,5,11,25) 1.8362 calculate D2E/DX2 analytically ! ! D67 D(10,5,11,12) 3.2884 calculate D2E/DX2 analytically ! ! D68 D(10,5,11,25) 143.292 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,2) -19.8596 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,21) 161.4846 calculate D2E/DX2 analytically ! ! D71 D(19,7,8,2) 101.7037 calculate D2E/DX2 analytically ! ! D72 D(19,7,8,21) -76.9522 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,2) -143.4965 calculate D2E/DX2 analytically ! ! D74 D(20,7,8,21) 37.8476 calculate D2E/DX2 analytically ! ! D75 D(1,9,10,5) 1.369 calculate D2E/DX2 analytically ! ! D76 D(1,9,10,23) -120.4459 calculate D2E/DX2 analytically ! ! D77 D(1,9,10,24) 125.2737 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,5) -178.6214 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,23) 59.5637 calculate D2E/DX2 analytically ! ! D80 D(22,9,10,24) -54.7167 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113597 -0.668331 -0.743928 2 6 0 -4.864631 -0.672007 -0.096364 3 6 0 -3.620301 -1.505495 -0.247508 4 6 0 -2.316418 -0.771848 0.076025 5 6 0 -2.316242 0.761450 0.081792 6 6 0 -1.063197 -1.522867 -0.366599 7 6 0 -3.619961 1.497806 -0.236205 8 6 0 -4.864480 0.663485 -0.091338 9 6 0 0.113749 0.663551 -0.738919 10 6 0 -1.062853 1.515493 -0.355179 11 6 0 -2.304258 -0.010090 1.378919 12 17 0 -0.899247 -0.014419 2.486338 13 1 0 1.014739 -1.203272 -1.037210 14 1 0 -5.806831 -1.209128 -0.009277 15 1 0 -3.567279 -1.872237 -1.284099 16 1 0 -3.693496 -2.407954 0.376841 17 1 0 -1.325691 -2.151539 -1.229496 18 1 0 -0.764030 -2.226299 0.424712 19 1 0 -3.566859 1.872335 -1.270003 20 1 0 -3.692952 2.395554 0.394925 21 1 0 -5.806557 1.200149 -0.000211 22 1 0 1.015013 1.200478 -1.028171 23 1 0 -1.325206 2.150688 -1.213328 24 1 0 -0.763529 2.212893 0.441394 25 1 0 -3.215477 -0.012196 1.966690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020170 0.000000 3 C 3.858662 1.505292 0.000000 4 C 2.566712 2.555989 1.530694 0.000000 5 C 2.937721 2.929305 2.635915 1.533309 0.000000 6 C 1.502482 3.904855 2.559935 1.526601 2.643726 7 C 4.346193 2.505364 3.003323 2.635914 1.530695 8 C 5.194310 1.335502 2.505363 2.929302 2.555990 9 C 1.331892 5.194311 4.346191 2.937723 2.566711 10 C 2.510826 4.393820 3.959608 2.643726 1.526599 11 C 3.284172 3.028218 2.571667 1.509289 1.509290 12 Cl 3.447909 4.777765 4.135379 2.896840 2.896842 13 H 1.088225 5.977829 4.711536 3.538648 4.025883 14 H 5.990295 1.088036 2.219347 3.518732 4.009449 15 H 3.910246 2.129410 1.100832 2.150685 3.219792 16 H 4.333171 2.146857 1.099819 2.159555 3.468286 17 H 2.123024 3.999638 2.578160 2.142305 3.344574 18 H 2.136167 4.416138 3.021544 2.155671 3.384317 19 H 4.503055 3.087932 3.529602 3.219798 2.150688 20 H 5.017389 3.320260 3.954261 3.468282 2.159555 21 H 6.252405 2.097961 3.487317 4.009446 3.518733 22 H 2.094228 6.240567 5.423823 4.025885 3.538647 23 H 3.199587 4.662912 4.423567 3.344570 2.142305 24 H 3.236633 5.042903 4.739424 3.384322 2.155671 25 H 4.342891 2.722361 2.701203 2.227104 2.227105 6 7 8 9 10 6 C 0.000000 7 C 3.959611 0.000000 8 C 4.393820 1.505292 0.000000 9 C 2.510827 3.858665 5.020171 0.000000 10 C 3.038382 2.559935 3.904855 1.502482 0.000000 11 C 2.622129 2.571663 3.028216 3.284173 2.622133 12 Cl 3.231339 4.135378 4.777765 3.447911 3.231349 13 H 2.206735 5.423826 6.240567 2.094228 3.489017 14 H 4.767407 3.487318 2.097961 6.252405 5.481654 15 H 2.689664 3.529596 3.087927 4.503045 4.314134 16 H 2.873074 3.954264 3.320262 5.017388 4.780122 17 H 1.099419 4.423576 4.662917 3.199592 3.778973 18 H 1.100223 4.739422 5.042901 3.236629 3.833866 19 H 4.314147 1.100832 2.129411 3.910254 2.689663 20 H 4.780121 1.099820 2.146856 4.333175 2.873079 21 H 5.481654 2.219346 1.088036 5.990297 4.767407 22 H 3.489017 4.711539 5.977830 1.088225 2.206736 23 H 3.778969 2.578164 3.999637 2.123023 1.099419 24 H 3.833870 3.021538 4.416137 2.136169 1.100223 25 H 3.515491 2.701196 2.722358 4.342891 3.515494 11 12 13 14 15 11 C 0.000000 12 Cl 1.788981 0.000000 13 H 4.275173 4.182357 0.000000 14 H 3.953833 5.633809 6.898587 0.000000 15 H 3.486327 4.978562 4.637172 2.660916 0.000000 16 H 2.946845 4.241086 5.061450 2.460174 1.749756 17 H 3.513862 4.307732 2.532548 4.738954 2.259582 18 H 2.862585 3.026714 2.519488 5.162638 3.302061 19 H 3.486327 4.978564 5.523097 4.012769 3.744599 20 H 2.946835 4.241080 6.096303 4.198284 4.587914 21 H 3.953831 5.633808 7.306291 2.409294 4.012766 22 H 4.275174 4.182361 2.403767 7.306292 5.523086 23 H 3.513865 4.307744 4.093337 5.729142 4.606064 24 H 2.862596 3.026737 4.125372 6.111319 5.246583 25 H 1.084343 2.373807 5.323233 3.471629 3.761801 16 17 18 19 20 16 H 0.000000 17 H 2.872728 0.000000 18 H 2.935483 1.748558 0.000000 19 H 4.587921 4.606088 5.246591 0.000000 20 H 4.803542 5.377613 5.471836 1.749755 0.000000 21 H 4.198287 5.729147 6.111317 2.660912 2.460173 22 H 6.096302 4.093341 4.125368 4.637179 5.061457 23 H 5.377607 4.302257 4.707027 2.259580 2.872745 24 H 5.471846 4.707034 4.439223 3.302048 2.935480 25 H 2.914752 4.285287 3.645482 3.761796 2.914736 21 22 23 24 25 21 H 0.000000 22 H 6.898589 0.000000 23 H 4.738954 2.532549 0.000000 24 H 5.162635 2.519488 1.748558 0.000000 25 H 3.471624 5.323234 4.285290 3.645490 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012051 1.407231 0.665965 2 6 0 2.794985 -0.040010 0.667753 3 6 0 1.591102 0.308066 1.501666 4 6 0 0.252521 0.203245 0.766657 5 6 0 0.252521 0.203269 -0.766653 6 6 0 -0.912752 0.840680 1.519202 7 6 0 1.591104 0.308103 -1.501657 8 6 0 2.794986 -0.039992 -0.667749 9 6 0 -2.012051 1.407252 -0.665927 10 6 0 -0.912746 0.840733 -1.519180 11 6 0 0.029540 -1.077554 -0.000017 12 17 0 -1.536630 -1.942172 -0.000027 13 1 0 -2.854007 1.840945 1.201908 14 1 0 3.710156 -0.280906 1.204646 15 1 0 1.706816 1.338144 1.872314 16 1 0 1.561304 -0.323225 2.401770 17 1 0 -0.514098 1.647172 2.151157 18 1 0 -1.336934 0.105838 2.219606 19 1 0 1.706822 1.338188 -1.872285 20 1 0 1.561307 -0.323171 -2.401772 21 1 0 3.710157 -0.280874 -1.204648 22 1 0 -2.854006 1.840983 -1.201858 23 1 0 -0.514089 1.647250 -2.151101 24 1 0 -1.336924 0.105918 -2.219617 25 1 0 0.833238 -1.805475 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011561 0.7234213 0.6812492 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7118166339 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374234 A.U. after 1 cycles Convg = 0.3965D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 249 NOA= 48 NOB= 48 NVA= 201 NVB= 201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=485225700. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 1.24D-14 1.28D-09 XBig12= 1.30D+02 5.42D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.24D-14 1.28D-09 XBig12= 2.11D+01 8.42D-01. 75 vectors produced by pass 2 Test12= 1.24D-14 1.28D-09 XBig12= 1.54D-01 7.79D-02. 75 vectors produced by pass 3 Test12= 1.24D-14 1.28D-09 XBig12= 4.60D-04 2.74D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.28D-09 XBig12= 5.87D-07 8.92D-05. 43 vectors produced by pass 5 Test12= 1.24D-14 1.28D-09 XBig12= 4.39D-10 2.44D-06. 7 vectors produced by pass 6 Test12= 1.24D-14 1.28D-09 XBig12= 4.22D-13 6.80D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.28D-09 XBig12= 4.44D-16 2.70D-09. Inverted reduced A of dimension 428 with in-core refinement. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03793 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17236 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23836 Alpha virt. eigenvalues -- 0.25655 0.26770 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49321 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90516 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93196 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09619 1.11015 1.11419 1.13616 Alpha virt. eigenvalues -- 1.18348 1.19838 1.23399 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34160 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69338 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79614 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91754 1.97843 1.98634 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54169 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69575 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82246 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30321 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807938 -0.000113 0.002619 -0.033681 -0.008464 0.368307 2 C -0.000113 4.844529 0.372701 -0.033528 -0.012677 0.003587 3 C 0.002619 0.372701 4.944711 0.376093 -0.031041 -0.031511 4 C -0.033681 -0.033528 0.376093 5.028152 0.343300 0.375595 5 C -0.008464 -0.012677 -0.031041 0.343300 5.028152 -0.031126 6 C 0.368307 0.003587 -0.031511 0.375595 -0.031126 4.957597 7 C 0.000336 -0.046134 -0.025942 -0.031041 0.376093 0.002357 8 C -0.000014 0.691453 -0.046134 -0.012677 -0.033527 0.000491 9 C 0.706333 -0.000014 0.000336 -0.008464 -0.033681 -0.039561 10 C -0.039561 0.000491 0.002357 -0.031126 0.375595 -0.031270 11 C -0.001958 -0.005429 -0.030966 0.176044 0.176044 -0.028570 12 Cl -0.001723 0.000098 0.002103 -0.044418 -0.044418 -0.004230 13 H 0.369657 0.000002 -0.000106 0.004259 0.000096 -0.051157 14 H 0.000001 0.371015 -0.047782 0.003883 0.000050 -0.000125 15 H 0.000151 -0.035260 0.369772 -0.033872 -0.003307 -0.009549 16 H -0.000025 -0.032689 0.366387 -0.035064 0.005312 -0.000768 17 H -0.033912 0.000309 -0.007780 -0.042286 -0.000402 0.372462 18 H -0.033707 -0.000122 -0.000508 -0.029278 0.003930 0.364178 19 H 0.000021 -0.004173 0.001556 -0.003307 -0.033872 0.000135 20 H -0.000009 0.002815 0.000292 0.005312 -0.035064 -0.000116 21 H 0.000000 -0.038210 0.006119 0.000050 0.003883 0.000003 22 H -0.036715 0.000000 0.000000 0.000096 0.004259 0.006549 23 H -0.000331 -0.000007 0.000044 -0.000403 -0.042286 0.000879 24 H -0.000349 -0.000010 -0.000145 0.003930 -0.029278 0.000617 25 H -0.000137 0.007280 -0.008238 -0.030059 -0.030059 0.001577 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706333 -0.039561 -0.001958 -0.001723 2 C -0.046134 0.691453 -0.000014 0.000491 -0.005429 0.000098 3 C -0.025942 -0.046134 0.000336 0.002357 -0.030966 0.002103 4 C -0.031041 -0.012677 -0.008464 -0.031126 0.176044 -0.044418 5 C 0.376093 -0.033527 -0.033681 0.375595 0.176044 -0.044418 6 C 0.002357 0.000491 -0.039561 -0.031270 -0.028570 -0.004230 7 C 4.944712 0.372701 0.002619 -0.031511 -0.030966 0.002103 8 C 0.372701 4.844528 -0.000113 0.003587 -0.005429 0.000098 9 C 0.002619 -0.000113 4.807938 0.368307 -0.001958 -0.001722 10 C -0.031511 0.003587 0.368307 4.957595 -0.028570 -0.004230 11 C -0.030966 -0.005429 -0.001958 -0.028570 5.404562 0.237614 12 Cl 0.002103 0.000098 -0.001722 -0.004230 0.237614 16.953254 13 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000061 14 H 0.006119 -0.038210 0.000000 0.000003 0.000166 0.000004 15 H 0.001556 -0.004173 0.000021 0.000135 0.006366 -0.000118 16 H 0.000292 0.002815 -0.000009 -0.000116 -0.009403 0.000343 17 H 0.000044 -0.000007 -0.000331 0.000879 0.005746 0.000152 18 H -0.000145 -0.000010 -0.000349 0.000617 -0.013597 0.006543 19 H 0.369772 -0.035260 0.000151 -0.009549 0.006366 -0.000118 20 H 0.366386 -0.032689 -0.000025 -0.000768 -0.009403 0.000343 21 H -0.047782 0.371015 0.000001 -0.000125 0.000166 0.000004 22 H -0.000106 0.000002 0.369657 -0.051157 -0.000041 0.000061 23 H -0.007780 0.000309 -0.033912 0.372462 0.005746 0.000152 24 H -0.000508 -0.000122 -0.033707 0.364178 -0.013596 0.006543 25 H -0.008238 0.007280 -0.000137 0.001577 0.389076 -0.046166 13 14 15 16 17 18 1 C 0.369657 0.000001 0.000151 -0.000025 -0.033912 -0.033707 2 C 0.000002 0.371015 -0.035260 -0.032689 0.000309 -0.000122 3 C -0.000106 -0.047782 0.369772 0.366387 -0.007780 -0.000508 4 C 0.004259 0.003883 -0.033872 -0.035064 -0.042286 -0.029278 5 C 0.000096 0.000050 -0.003307 0.005312 -0.000402 0.003930 6 C -0.051157 -0.000125 -0.009549 -0.000768 0.372462 0.364178 7 C 0.000000 0.006119 0.001556 0.000292 0.000044 -0.000145 8 C 0.000000 -0.038210 -0.004173 0.002815 -0.000007 -0.000010 9 C -0.036715 0.000000 0.000021 -0.000009 -0.000331 -0.000349 10 C 0.006549 0.000003 0.000135 -0.000116 0.000879 0.000617 11 C -0.000041 0.000166 0.006366 -0.009403 0.005746 -0.013597 12 Cl 0.000061 0.000004 -0.000118 0.000343 0.000152 0.006543 13 H 0.642882 0.000000 -0.000016 0.000004 -0.001253 -0.001278 14 H 0.000000 0.635653 0.001523 -0.004324 -0.000006 0.000004 15 H -0.000016 0.001523 0.626788 -0.042121 0.007771 -0.000261 16 H 0.000004 -0.004324 -0.042121 0.639003 -0.000557 0.001926 17 H -0.001253 -0.000006 0.007771 -0.000557 0.636203 -0.041543 18 H -0.001278 0.000004 -0.000261 0.001926 -0.041543 0.621374 19 H 0.000000 -0.000166 0.000210 -0.000047 -0.000014 0.000000 20 H 0.000000 -0.000153 -0.000047 0.000042 -0.000001 0.000005 21 H 0.000000 -0.010178 -0.000166 -0.000153 0.000000 0.000000 22 H -0.010687 0.000000 0.000000 0.000000 -0.000163 -0.000144 23 H -0.000163 0.000000 -0.000014 -0.000001 0.000059 -0.000030 24 H -0.000144 0.000000 0.000000 0.000005 -0.000030 0.000119 25 H 0.000004 -0.000201 0.000298 0.001139 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 -0.036715 -0.000331 -0.000349 2 C -0.004173 0.002815 -0.038210 0.000000 -0.000007 -0.000010 3 C 0.001556 0.000292 0.006119 0.000000 0.000044 -0.000145 4 C -0.003307 0.005312 0.000050 0.000096 -0.000403 0.003930 5 C -0.033872 -0.035064 0.003883 0.004259 -0.042286 -0.029278 6 C 0.000135 -0.000116 0.000003 0.006549 0.000879 0.000617 7 C 0.369772 0.366386 -0.047782 -0.000106 -0.007780 -0.000508 8 C -0.035260 -0.032689 0.371015 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369657 -0.033912 -0.033707 10 C -0.009549 -0.000768 -0.000125 -0.051157 0.372462 0.364178 11 C 0.006366 -0.009403 0.000166 -0.000041 0.005746 -0.013596 12 Cl -0.000118 0.000343 0.000004 0.000061 0.000152 0.006543 13 H 0.000000 0.000000 0.000000 -0.010687 -0.000163 -0.000144 14 H -0.000166 -0.000153 -0.010178 0.000000 0.000000 0.000000 15 H 0.000210 -0.000047 -0.000166 0.000000 -0.000014 0.000000 16 H -0.000047 0.000042 -0.000153 0.000000 -0.000001 0.000005 17 H -0.000014 -0.000001 0.000000 -0.000163 0.000059 -0.000030 18 H 0.000000 0.000005 0.000000 -0.000144 -0.000030 0.000119 19 H 0.626788 -0.042121 0.001523 -0.000016 0.007771 -0.000261 20 H -0.042121 0.639003 -0.004324 0.000004 -0.000557 0.001926 21 H 0.001523 -0.004324 0.635653 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642882 -0.001253 -0.001278 23 H 0.007771 -0.000557 -0.000006 -0.001253 0.636203 -0.041544 24 H -0.000261 0.001926 0.000004 -0.001278 -0.041544 0.621375 25 H 0.000298 0.001139 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.000137 2 C 0.007280 3 C -0.008238 4 C -0.030059 5 C -0.030059 6 C 0.001577 7 C -0.008238 8 C 0.007280 9 C -0.000137 10 C 0.001577 11 C 0.389076 12 Cl -0.046166 13 H 0.000004 14 H -0.000201 15 H 0.000298 16 H 0.001139 17 H -0.000072 18 H 0.000393 19 H 0.000298 20 H 0.001139 21 H -0.000201 22 H 0.000004 23 H -0.000072 24 H 0.000393 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.064665 2 C -0.085917 3 C -0.214939 4 C 0.052488 5 C 0.052488 6 C -0.226350 7 C -0.214939 8 C -0.085916 9 C -0.064666 10 C -0.226350 11 C -0.227969 12 Cl -0.062333 13 H 0.078046 14 H 0.082723 15 H 0.114310 16 H 0.108008 17 H 0.104730 18 H 0.121884 19 H 0.114310 20 H 0.108008 21 H 0.082723 22 H 0.078046 23 H 0.104731 24 H 0.121884 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013381 2 C -0.003194 3 C 0.007379 4 C 0.052488 5 C 0.052488 6 C 0.000264 7 C 0.007378 8 C -0.003193 9 C 0.013380 10 C 0.000265 11 C -0.078302 12 Cl -0.062333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010983 2 C 0.000195 3 C 0.118906 4 C -0.012561 5 C -0.012562 6 C 0.108752 7 C 0.118906 8 C 0.000197 9 C 0.010983 10 C 0.108754 11 C 0.274222 12 Cl -0.334613 13 H -0.011532 14 H -0.010185 15 H -0.047330 16 H -0.049872 17 H -0.035552 18 H -0.036416 19 H -0.047330 20 H -0.049872 21 H -0.010186 22 H -0.011532 23 H -0.035552 24 H -0.036417 25 H -0.010390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000548 2 C -0.009990 3 C 0.021705 4 C -0.012561 5 C -0.012562 6 C 0.036785 7 C 0.021705 8 C -0.009989 9 C -0.000548 10 C 0.036785 11 C 0.263832 12 Cl -0.334613 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2041.7457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6370 Y= 1.4852 Z= 0.0000 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3718 YY= -81.7693 ZZ= -73.6259 XY= -3.7651 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= -3.7651 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5755 YYY= -4.7463 ZZZ= 0.0001 XYY= 0.0181 XXY= -0.0476 XXZ= 0.0000 XZZ= -0.2499 YZZ= 1.5001 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1605 YYYY= -685.2008 ZZZZ= -633.7478 XXXY= -13.9738 XXXZ= -0.0003 YYYX= 10.4316 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -353.5591 XXZZ= -328.6884 YYZZ= -212.2978 XXYZ= -0.0003 YYXZ= 0.0002 ZZXY= -1.7781 N-N= 8.087118166339D+02 E-N=-3.698873923112D+03 KE= 8.815270219054D+02 Exact polarizability: 121.932 -1.770 92.021 0.000 0.000 124.145 Approx polarizability: 160.032 3.667 138.599 0.000 -0.001 209.642 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4989 -0.0021 -0.0016 0.0009 7.5187 10.6326 Low frequencies --- 90.2537 125.6209 158.1301 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 90.2320 125.6133 158.1257 Red. masses -- 2.6012 2.6568 3.1848 Frc consts -- 0.0125 0.0247 0.0469 IR Inten -- 0.2025 0.3012 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.19 0.00 0.02 -0.03 0.00 0.04 0.10 0.02 2 6 -0.02 0.06 0.00 0.06 0.18 0.00 0.01 -0.04 0.00 3 6 -0.03 0.01 0.00 0.00 -0.12 0.04 0.02 -0.06 0.03 4 6 -0.03 -0.05 0.00 0.02 -0.05 0.00 0.00 0.03 0.05 5 6 -0.03 -0.05 0.00 0.02 -0.05 0.00 0.00 -0.03 0.05 6 6 -0.05 -0.09 0.01 0.03 -0.02 0.00 0.09 0.20 0.03 7 6 -0.03 0.01 0.00 0.00 -0.12 -0.04 -0.02 0.06 0.03 8 6 -0.02 0.06 0.00 0.06 0.18 0.00 -0.01 0.04 0.00 9 6 0.10 0.19 0.00 0.02 -0.03 0.00 -0.04 -0.10 0.02 10 6 -0.05 -0.09 -0.01 0.03 -0.02 0.00 -0.09 -0.20 0.03 11 6 0.02 -0.05 0.00 -0.03 -0.04 0.00 0.00 0.00 0.09 12 17 0.02 -0.07 0.00 -0.09 0.05 0.00 0.00 0.00 -0.13 13 1 0.20 0.38 0.00 0.02 -0.04 0.00 0.08 0.18 0.01 14 1 -0.01 0.10 0.00 0.12 0.41 -0.01 0.01 -0.07 -0.02 15 1 -0.08 0.02 -0.01 -0.07 -0.20 0.28 0.07 -0.09 0.10 16 1 0.00 0.01 0.00 0.04 -0.33 -0.10 0.01 -0.12 -0.01 17 1 -0.05 -0.26 0.21 0.04 -0.01 -0.03 0.18 0.30 -0.15 18 1 -0.21 -0.19 -0.19 0.03 0.00 0.02 0.11 0.35 0.20 19 1 -0.08 0.02 0.01 -0.07 -0.20 -0.28 -0.07 0.09 0.10 20 1 0.00 0.01 0.00 0.04 -0.33 0.10 -0.01 0.12 -0.01 21 1 -0.01 0.10 0.00 0.12 0.41 0.01 -0.01 0.07 -0.02 22 1 0.20 0.38 0.00 0.02 -0.04 0.00 -0.08 -0.18 0.01 23 1 -0.05 -0.26 -0.21 0.04 -0.01 0.03 -0.18 -0.30 -0.15 24 1 -0.21 -0.19 0.19 0.03 0.00 -0.02 -0.11 -0.35 0.20 25 1 0.03 -0.04 0.00 -0.07 -0.08 0.00 0.00 0.00 0.17 4 5 6 A A A Frequencies -- 167.7379 173.7954 263.8102 Red. masses -- 3.3556 3.7426 3.3300 Frc consts -- 0.0556 0.0666 0.1365 IR Inten -- 0.0680 1.0344 2.9549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.02 0.10 0.00 -0.05 0.00 0.00 2 6 0.01 0.11 0.01 -0.03 0.01 0.00 -0.06 -0.06 0.00 3 6 0.02 0.22 -0.02 -0.04 -0.11 0.04 -0.03 -0.12 0.07 4 6 0.01 0.03 0.04 -0.03 0.04 0.00 0.00 0.08 0.01 5 6 -0.01 -0.03 0.04 -0.03 0.04 0.00 0.00 0.08 -0.01 6 6 0.00 -0.01 0.06 0.03 0.18 -0.01 -0.08 -0.06 0.01 7 6 -0.02 -0.22 -0.02 -0.04 -0.11 -0.04 -0.03 -0.12 -0.07 8 6 -0.01 -0.11 0.01 -0.03 0.01 0.00 -0.06 -0.06 0.00 9 6 0.00 0.00 0.08 -0.02 0.10 0.00 -0.05 0.00 0.00 10 6 0.00 0.01 0.06 0.03 0.18 0.01 -0.08 -0.06 -0.01 11 6 0.00 0.00 0.06 -0.05 0.05 0.00 0.07 0.10 0.00 12 17 0.00 0.00 -0.14 0.07 -0.18 0.00 0.14 0.12 0.00 13 1 -0.01 -0.01 0.08 -0.04 0.05 0.01 -0.04 0.02 0.00 14 1 0.03 0.20 0.03 0.00 0.08 -0.01 -0.04 -0.05 -0.03 15 1 -0.03 0.31 -0.25 0.00 -0.18 0.23 0.06 -0.22 0.32 16 1 0.09 0.41 0.11 -0.06 -0.27 -0.08 -0.10 -0.34 -0.08 17 1 -0.02 -0.03 0.10 0.11 0.27 -0.17 -0.16 -0.13 0.15 18 1 0.01 -0.05 0.03 0.07 0.30 0.14 -0.10 -0.18 -0.13 19 1 0.03 -0.31 -0.25 0.00 -0.18 -0.23 0.06 -0.22 -0.32 20 1 -0.09 -0.41 0.11 -0.06 -0.27 0.08 -0.10 -0.34 0.08 21 1 -0.03 -0.20 0.03 0.00 0.08 0.01 -0.04 -0.05 0.03 22 1 0.01 0.01 0.08 -0.04 0.05 -0.01 -0.04 0.02 0.00 23 1 0.02 0.03 0.10 0.11 0.27 0.17 -0.16 -0.13 -0.15 24 1 -0.01 0.05 0.03 0.07 0.30 -0.14 -0.10 -0.18 0.13 25 1 0.00 0.00 0.06 0.01 0.12 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 318.5730 373.2891 395.8080 Red. masses -- 3.5866 2.1230 2.3915 Frc consts -- 0.2145 0.1743 0.2207 IR Inten -- 0.0949 0.0259 0.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.11 0.10 0.20 0.01 0.04 0.01 -0.02 2 6 -0.03 0.00 0.15 -0.01 -0.02 0.00 0.08 0.21 0.02 3 6 -0.10 0.03 -0.02 -0.01 0.00 -0.01 0.04 -0.02 0.05 4 6 0.02 -0.01 -0.16 -0.01 0.00 0.00 0.04 -0.01 0.00 5 6 -0.02 0.01 -0.16 0.01 0.00 0.00 -0.04 0.01 0.00 6 6 0.14 0.01 -0.04 -0.02 -0.02 0.01 0.03 -0.01 -0.03 7 6 0.10 -0.03 -0.02 0.01 0.00 -0.01 -0.04 0.02 0.05 8 6 0.03 0.00 0.15 0.01 0.02 0.00 -0.08 -0.21 0.02 9 6 -0.06 -0.01 0.11 -0.10 -0.20 0.01 -0.04 -0.01 -0.02 10 6 -0.14 -0.01 -0.04 0.02 0.02 0.01 -0.03 0.01 -0.03 11 6 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.04 12 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.03 0.19 0.16 0.33 0.00 0.06 0.02 0.01 14 1 -0.07 0.01 0.22 -0.02 -0.03 0.00 0.13 0.36 -0.01 15 1 -0.15 0.06 -0.07 0.00 0.01 -0.03 -0.09 -0.13 0.37 16 1 -0.24 0.10 0.02 -0.02 0.02 0.00 0.09 -0.30 -0.13 17 1 0.26 0.02 -0.13 -0.02 -0.26 0.30 0.03 -0.03 -0.01 18 1 0.24 0.05 0.06 -0.23 -0.17 -0.27 0.00 -0.01 -0.04 19 1 0.15 -0.06 -0.07 0.00 -0.01 -0.03 0.09 0.13 0.37 20 1 0.24 -0.10 0.02 0.02 -0.02 0.00 -0.09 0.30 -0.13 21 1 0.07 -0.01 0.22 0.02 0.03 0.00 -0.13 -0.36 -0.01 22 1 -0.12 -0.03 0.19 -0.16 -0.33 0.00 -0.06 -0.02 0.01 23 1 -0.26 -0.02 -0.13 0.02 0.26 0.30 -0.03 0.03 -0.01 24 1 -0.24 -0.05 0.06 0.23 0.17 -0.27 0.00 0.01 -0.04 25 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.11 10 11 12 A A A Frequencies -- 413.8260 442.8505 451.9964 Red. masses -- 3.8264 5.4003 3.7162 Frc consts -- 0.3861 0.6240 0.4473 IR Inten -- 0.5873 0.2120 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.00 0.23 -0.13 0.01 0.09 -0.02 -0.11 2 6 0.18 -0.03 0.00 -0.16 0.02 0.00 0.09 -0.09 0.07 3 6 0.13 -0.01 -0.03 -0.05 0.05 0.08 0.16 0.03 0.10 4 6 0.03 0.14 0.00 0.02 0.15 0.02 0.11 -0.10 0.08 5 6 0.03 0.14 0.00 0.02 0.15 -0.02 -0.11 0.10 0.08 6 6 -0.09 -0.02 0.02 0.10 -0.04 0.15 0.08 -0.05 -0.06 7 6 0.13 -0.01 0.03 -0.05 0.05 -0.08 -0.16 -0.03 0.10 8 6 0.18 -0.03 0.00 -0.16 0.02 0.00 -0.09 0.09 0.07 9 6 -0.08 0.02 0.00 0.23 -0.13 -0.01 -0.09 0.02 -0.11 10 6 -0.09 -0.02 -0.02 0.10 -0.04 -0.15 -0.08 0.05 -0.06 11 6 -0.07 0.14 0.00 -0.08 0.18 0.00 0.00 0.00 -0.08 12 17 -0.09 -0.09 0.00 -0.07 -0.07 0.00 0.00 0.00 -0.01 13 1 -0.11 -0.03 0.01 0.13 -0.17 -0.12 0.15 -0.03 -0.02 14 1 0.16 -0.04 0.04 -0.15 -0.10 -0.07 0.15 -0.16 -0.06 15 1 0.20 -0.06 0.08 0.00 0.00 0.20 0.15 0.13 -0.17 16 1 0.09 -0.10 -0.09 -0.11 -0.05 0.01 0.15 0.25 0.25 17 1 -0.24 -0.13 0.26 -0.02 -0.09 0.30 0.06 -0.01 -0.10 18 1 -0.12 -0.23 -0.22 0.10 -0.19 -0.01 -0.01 0.05 -0.03 19 1 0.20 -0.06 -0.08 0.00 0.00 -0.20 -0.15 -0.13 -0.17 20 1 0.09 -0.10 0.09 -0.11 -0.05 -0.01 -0.15 -0.25 0.25 21 1 0.16 -0.04 -0.04 -0.15 -0.10 0.07 -0.15 0.16 -0.06 22 1 -0.11 -0.03 -0.01 0.13 -0.17 0.12 -0.15 0.03 -0.02 23 1 -0.24 -0.13 -0.26 -0.02 -0.09 -0.30 -0.06 0.01 -0.10 24 1 -0.12 -0.23 0.22 0.10 -0.19 0.01 0.01 -0.05 -0.03 25 1 -0.09 0.12 0.00 -0.09 0.17 0.00 0.00 0.00 -0.38 13 14 15 A A A Frequencies -- 532.9675 548.7980 643.5214 Red. masses -- 3.1774 4.7101 2.7234 Frc consts -- 0.5318 0.8358 0.6645 IR Inten -- 0.1056 3.3573 1.3392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.08 0.04 -0.01 -0.02 -0.02 0.01 2 6 -0.04 0.06 -0.05 -0.12 0.03 0.01 0.03 0.01 0.01 3 6 -0.06 -0.02 -0.02 0.05 0.07 0.22 0.08 0.02 0.14 4 6 -0.08 -0.18 0.10 0.17 0.00 -0.01 -0.03 -0.07 0.12 5 6 0.08 0.18 0.10 0.17 0.00 0.01 -0.03 -0.07 -0.12 6 6 -0.06 0.03 0.06 0.03 -0.01 -0.20 -0.08 0.00 0.15 7 6 0.06 0.02 -0.02 0.05 0.07 -0.22 0.08 0.02 -0.14 8 6 0.04 -0.06 -0.05 -0.12 0.03 -0.01 0.03 0.01 -0.01 9 6 0.02 -0.05 -0.01 -0.08 0.04 0.01 -0.02 -0.02 -0.01 10 6 0.06 -0.03 0.06 0.03 -0.01 0.20 -0.08 0.00 -0.15 11 6 0.00 0.00 -0.21 0.13 -0.04 0.00 0.02 0.01 0.00 12 17 0.00 0.00 0.03 -0.08 -0.04 0.00 0.00 0.00 0.00 13 1 -0.03 0.11 -0.07 -0.02 0.00 0.13 0.09 0.32 -0.07 14 1 -0.06 0.11 0.00 -0.11 -0.29 -0.14 0.01 -0.23 -0.07 15 1 -0.18 0.06 -0.18 0.03 0.05 0.28 0.03 0.04 0.10 16 1 0.15 0.11 0.08 0.07 -0.02 0.15 0.21 0.03 0.15 17 1 0.11 0.11 -0.14 -0.02 -0.05 -0.11 -0.05 0.15 -0.05 18 1 -0.12 0.25 0.25 0.06 -0.08 -0.25 -0.07 0.17 0.33 19 1 0.18 -0.06 -0.18 0.03 0.05 -0.28 0.03 0.04 -0.10 20 1 -0.15 -0.11 0.08 0.07 -0.02 -0.15 0.21 0.03 -0.15 21 1 0.06 -0.11 0.00 -0.11 -0.29 0.14 0.01 -0.23 0.07 22 1 0.03 -0.11 -0.07 -0.02 0.00 -0.13 0.09 0.32 0.07 23 1 -0.11 -0.11 -0.14 -0.02 -0.05 0.11 -0.05 0.15 0.05 24 1 0.12 -0.25 0.25 0.06 -0.08 0.25 -0.07 0.17 -0.33 25 1 0.00 0.00 -0.39 0.06 -0.12 0.00 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 671.5462 674.8320 689.4782 Red. masses -- 1.3212 4.6870 1.2330 Frc consts -- 0.3510 1.2576 0.3454 IR Inten -- 6.8124 2.6477 53.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.19 -0.08 -0.08 0.02 0.03 0.00 2 6 -0.02 -0.02 0.00 -0.13 0.04 -0.06 0.03 0.05 0.00 3 6 0.02 -0.02 0.06 -0.12 -0.03 -0.03 0.00 0.02 -0.03 4 6 0.01 -0.04 0.04 -0.03 -0.10 0.09 -0.02 -0.02 -0.01 5 6 0.01 -0.04 -0.04 0.03 0.10 0.09 -0.02 -0.02 0.01 6 6 0.00 0.04 0.03 0.12 -0.10 -0.05 0.00 0.02 0.02 7 6 0.02 -0.02 -0.06 0.12 0.03 -0.03 0.00 0.02 0.03 8 6 -0.02 -0.02 0.00 0.13 -0.04 -0.06 0.03 0.05 0.00 9 6 0.01 0.05 0.00 -0.19 0.08 -0.08 0.02 0.03 0.00 10 6 0.00 0.04 -0.03 -0.12 0.10 -0.05 0.00 0.02 -0.02 11 6 -0.01 -0.01 0.00 0.00 0.00 0.26 0.01 -0.05 0.00 12 17 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 1 -0.26 -0.46 -0.02 0.30 -0.11 0.14 -0.15 -0.28 -0.02 14 1 0.07 0.24 -0.04 -0.21 0.08 0.09 -0.13 -0.51 0.02 15 1 0.04 0.04 -0.12 -0.19 0.00 -0.09 -0.11 -0.04 0.17 16 1 0.06 0.13 0.16 0.02 0.00 -0.01 0.03 -0.15 -0.15 17 1 0.01 -0.09 0.19 0.11 -0.05 -0.10 0.04 -0.05 0.08 18 1 -0.16 -0.01 -0.11 0.02 0.00 -0.01 -0.08 0.01 -0.04 19 1 0.04 0.04 0.12 0.19 0.00 -0.09 -0.11 -0.04 -0.17 20 1 0.06 0.13 -0.16 -0.02 0.00 -0.01 0.03 -0.15 0.15 21 1 0.07 0.24 0.04 0.21 -0.08 0.09 -0.13 -0.51 -0.02 22 1 -0.26 -0.46 0.02 -0.30 0.11 0.14 -0.15 -0.28 0.02 23 1 0.01 -0.09 -0.19 -0.11 0.05 -0.10 0.04 -0.05 -0.08 24 1 -0.16 -0.01 0.11 -0.02 0.00 -0.01 -0.08 0.01 0.04 25 1 -0.01 -0.02 0.00 0.00 0.00 0.39 0.02 -0.05 0.00 19 20 21 A A A Frequencies -- 770.8590 818.5834 872.5134 Red. masses -- 4.1489 3.1107 4.3709 Frc consts -- 1.4525 1.2281 1.9605 IR Inten -- 25.1305 0.0392 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.04 0.03 0.02 0.10 -0.09 -0.15 2 6 -0.03 -0.05 -0.01 0.18 0.02 0.09 0.05 0.01 0.09 3 6 -0.02 0.03 -0.06 0.02 -0.11 -0.09 -0.01 -0.05 -0.17 4 6 0.02 0.07 -0.03 -0.06 -0.10 -0.05 0.03 0.06 0.01 5 6 0.02 0.07 0.03 0.06 0.10 -0.05 -0.03 -0.06 0.01 6 6 -0.04 0.03 0.13 -0.03 -0.02 -0.03 0.04 0.06 0.24 7 6 -0.02 0.03 0.06 -0.02 0.11 -0.09 0.01 0.05 -0.17 8 6 -0.03 -0.05 0.01 -0.18 -0.02 0.09 -0.05 -0.01 0.09 9 6 -0.02 0.02 -0.01 0.04 -0.03 0.02 -0.10 0.09 -0.15 10 6 -0.04 0.03 -0.13 0.03 0.02 -0.03 -0.04 -0.06 0.24 11 6 0.41 -0.15 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 12 17 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 -0.03 -0.07 -0.06 0.06 -0.01 0.04 -0.14 -0.19 14 1 0.04 0.31 0.04 0.26 0.08 -0.03 0.02 0.09 0.17 15 1 0.16 -0.06 0.13 -0.17 0.01 -0.36 0.01 -0.06 -0.15 16 1 -0.19 -0.13 -0.18 -0.03 0.15 0.08 -0.11 -0.01 -0.14 17 1 0.02 0.06 0.06 0.10 -0.04 -0.10 -0.16 0.05 0.39 18 1 -0.01 0.05 0.16 0.00 0.02 0.03 -0.09 -0.06 0.03 19 1 0.16 -0.06 -0.13 0.17 -0.01 -0.36 -0.01 0.06 -0.15 20 1 -0.19 -0.13 0.18 0.03 -0.15 0.08 0.11 0.01 -0.14 21 1 0.04 0.31 -0.04 -0.26 -0.08 -0.03 -0.02 -0.09 0.17 22 1 -0.10 -0.03 0.07 0.06 -0.06 -0.01 -0.04 0.14 -0.19 23 1 0.02 0.06 -0.06 -0.10 0.04 -0.10 0.16 -0.05 0.39 24 1 -0.01 0.05 -0.16 0.00 -0.02 0.03 0.09 0.06 0.03 25 1 0.38 -0.19 0.00 0.00 0.00 0.47 0.00 0.00 -0.08 22 23 24 A A A Frequencies -- 901.5426 930.0979 944.9651 Red. masses -- 3.4252 3.4517 1.7736 Frc consts -- 1.6402 1.7593 0.9331 IR Inten -- 2.1593 7.2809 0.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.05 0.03 0.02 -0.02 0.00 -0.04 0.03 2 6 0.13 -0.05 0.04 -0.11 0.05 -0.05 0.00 0.03 -0.03 3 6 -0.08 0.04 0.09 0.07 -0.07 -0.14 -0.02 -0.07 0.06 4 6 -0.09 0.01 0.02 0.00 -0.05 0.11 -0.03 0.01 0.02 5 6 -0.09 0.01 -0.02 0.00 -0.05 -0.11 0.03 -0.01 0.02 6 6 -0.10 -0.02 -0.13 -0.04 -0.05 -0.07 0.05 0.11 -0.05 7 6 -0.08 0.04 -0.09 0.07 -0.07 0.14 0.02 0.07 0.06 8 6 0.13 -0.05 -0.04 -0.11 0.05 0.05 0.00 -0.03 -0.03 9 6 0.15 -0.03 0.05 0.03 0.02 0.02 0.00 0.04 0.03 10 6 -0.10 -0.02 0.13 -0.04 -0.05 0.07 -0.05 -0.11 -0.05 11 6 0.10 0.07 0.00 0.13 0.25 0.00 0.00 0.00 -0.07 12 17 -0.02 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 13 1 0.04 -0.22 -0.09 0.00 -0.14 0.04 -0.06 -0.24 0.10 14 1 0.12 0.04 0.12 -0.15 -0.04 -0.05 0.04 0.11 -0.07 15 1 -0.09 0.03 0.13 0.11 -0.05 -0.18 -0.05 0.04 -0.21 16 1 -0.22 0.02 0.07 0.38 -0.04 -0.11 0.07 0.16 0.22 17 1 -0.07 0.10 -0.30 0.03 0.03 -0.22 -0.12 -0.07 0.28 18 1 -0.23 0.21 0.02 -0.13 0.14 0.07 -0.06 -0.12 -0.34 19 1 -0.09 0.03 -0.13 0.11 -0.05 0.18 0.05 -0.04 -0.21 20 1 -0.22 0.02 -0.07 0.38 -0.04 0.11 -0.07 -0.16 0.22 21 1 0.12 0.04 -0.12 -0.15 -0.04 0.05 -0.04 -0.11 -0.07 22 1 0.04 -0.22 0.09 0.00 -0.14 -0.04 0.06 0.24 0.10 23 1 -0.07 0.10 0.30 0.03 0.03 0.22 0.12 0.07 0.28 24 1 -0.23 0.21 -0.02 -0.13 0.14 -0.07 0.06 0.12 -0.34 25 1 0.15 0.13 0.00 0.14 0.26 0.00 0.00 0.00 0.19 25 26 27 A A A Frequencies -- 952.3212 958.4544 974.0269 Red. masses -- 2.3024 2.0467 2.2081 Frc consts -- 1.2303 1.1078 1.2343 IR Inten -- 2.3994 2.0064 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 0.04 -0.10 -0.03 0.10 -0.05 -0.02 2 6 0.08 0.04 0.03 -0.02 0.03 -0.01 0.08 0.00 -0.05 3 6 -0.11 -0.10 0.03 0.00 -0.06 -0.02 -0.05 0.03 0.08 4 6 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.09 0.05 -0.04 5 6 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.09 -0.05 -0.04 6 6 0.06 0.00 0.04 -0.04 0.15 -0.04 -0.05 -0.03 0.04 7 6 -0.11 -0.10 -0.03 0.00 -0.06 0.02 0.05 -0.03 0.08 8 6 0.08 0.04 -0.03 -0.02 0.03 0.01 -0.08 0.00 -0.05 9 6 -0.06 0.02 -0.02 0.04 -0.10 0.03 -0.10 0.05 -0.02 10 6 0.06 0.00 -0.04 -0.04 0.15 0.04 0.05 0.03 0.04 11 6 0.12 0.13 0.00 0.05 -0.07 0.00 0.00 0.00 -0.10 12 17 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.06 0.07 0.16 0.22 -0.12 0.24 0.10 0.10 14 1 -0.03 -0.24 0.09 -0.05 -0.10 -0.02 0.16 -0.21 -0.27 15 1 -0.28 0.04 -0.30 -0.03 0.00 -0.16 -0.10 0.04 0.07 16 1 -0.15 0.20 0.24 0.09 0.06 0.06 -0.15 0.05 0.09 17 1 0.09 -0.06 0.09 -0.30 0.05 0.26 -0.07 0.10 -0.10 18 1 0.14 -0.10 -0.02 -0.20 -0.04 -0.32 -0.06 0.09 0.16 19 1 -0.28 0.04 0.30 -0.03 0.00 0.16 0.10 -0.04 0.07 20 1 -0.15 0.20 -0.24 0.09 0.06 -0.06 0.15 -0.05 0.09 21 1 -0.03 -0.24 -0.09 -0.05 -0.10 0.02 -0.16 0.21 -0.27 22 1 -0.01 0.06 -0.07 0.16 0.22 0.12 -0.24 -0.10 0.10 23 1 0.09 -0.06 -0.09 -0.30 0.05 -0.26 0.07 -0.10 -0.10 24 1 0.14 -0.10 0.02 -0.20 -0.04 0.32 0.06 -0.09 0.16 25 1 0.17 0.18 0.00 0.06 -0.06 0.00 0.00 0.00 0.48 28 29 30 A A A Frequencies -- 997.7495 1006.1844 1012.0554 Red. masses -- 1.1971 1.3452 2.0736 Frc consts -- 0.7021 0.8024 1.2513 IR Inten -- 0.7780 0.0459 6.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.07 -0.07 -0.01 -0.04 0.06 -0.07 2 6 -0.03 -0.06 0.00 0.00 0.05 -0.01 -0.02 0.01 -0.06 3 6 0.01 -0.03 0.01 0.00 -0.03 0.01 -0.04 -0.02 0.10 4 6 0.00 0.03 0.00 0.02 -0.01 0.00 0.03 0.01 -0.06 5 6 0.00 -0.03 0.00 -0.02 0.01 0.00 -0.03 -0.01 -0.06 6 6 -0.02 -0.02 0.00 0.03 0.01 0.01 0.07 -0.05 0.09 7 6 -0.01 0.03 0.01 0.00 0.03 0.01 0.04 0.02 0.10 8 6 0.03 0.06 0.00 0.00 -0.05 -0.01 0.02 -0.01 -0.06 9 6 0.00 0.03 0.00 0.07 0.07 -0.01 0.04 -0.06 -0.07 10 6 0.02 0.02 0.00 -0.03 -0.01 0.01 -0.07 0.05 0.09 11 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.17 0.27 0.03 0.22 0.56 -0.06 -0.26 -0.04 -0.33 14 1 0.12 0.58 0.03 -0.09 -0.26 0.01 0.07 0.12 -0.16 15 1 0.12 -0.01 -0.07 -0.05 0.01 -0.07 -0.08 0.04 -0.08 16 1 0.01 0.04 0.06 0.03 0.04 0.05 -0.11 0.11 0.19 17 1 -0.04 0.04 -0.06 -0.03 -0.02 0.08 0.22 -0.08 0.03 18 1 0.02 0.01 0.05 0.09 -0.09 -0.06 0.26 -0.12 0.13 19 1 -0.12 0.01 -0.07 0.05 -0.01 -0.07 0.08 -0.04 -0.08 20 1 -0.01 -0.04 0.06 -0.03 -0.04 0.05 0.11 -0.11 0.19 21 1 -0.12 -0.58 0.03 0.09 0.26 0.01 -0.07 -0.12 -0.16 22 1 -0.17 -0.27 0.03 -0.22 -0.56 -0.06 0.26 0.04 -0.33 23 1 0.04 -0.04 -0.06 0.03 0.02 0.08 -0.22 0.08 0.03 24 1 -0.02 -0.01 0.05 -0.09 0.09 -0.06 -0.26 0.12 0.13 25 1 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1039.9921 1042.8301 1057.8958 Red. masses -- 2.4290 1.8823 1.5685 Frc consts -- 1.5479 1.2061 1.0342 IR Inten -- 5.7177 4.6017 0.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.03 -0.04 0.00 0.04 0.01 0.02 2 6 -0.03 0.07 -0.01 0.06 -0.09 -0.02 0.02 0.04 -0.02 3 6 0.04 -0.11 0.02 -0.06 0.09 0.00 -0.05 -0.06 0.01 4 6 0.02 0.11 -0.10 -0.01 -0.08 0.01 0.05 0.06 0.00 5 6 0.02 0.11 0.10 0.01 0.08 0.01 -0.05 -0.06 0.00 6 6 -0.09 -0.05 0.01 0.03 0.06 0.00 -0.06 -0.01 -0.01 7 6 0.04 -0.11 -0.02 0.06 -0.09 0.00 0.05 0.06 0.01 8 6 -0.03 0.07 0.01 -0.06 0.09 -0.02 -0.02 -0.04 -0.02 9 6 0.05 0.03 0.01 0.03 0.04 0.00 -0.04 -0.01 0.02 10 6 -0.09 -0.05 -0.01 -0.03 -0.06 0.00 0.06 0.01 -0.01 11 6 -0.02 -0.10 0.00 0.00 0.00 0.07 0.00 0.00 0.09 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.13 -0.13 0.02 0.06 0.00 0.05 -0.08 0.11 14 1 -0.01 -0.20 -0.16 0.23 0.15 -0.20 0.04 -0.02 -0.07 15 1 0.14 0.01 -0.32 -0.24 0.02 0.23 -0.02 0.01 -0.18 16 1 -0.03 0.18 0.22 -0.27 -0.12 -0.15 -0.19 0.11 0.12 17 1 -0.05 0.12 -0.22 0.02 -0.07 0.16 -0.13 0.10 -0.09 18 1 0.07 0.05 0.21 -0.06 -0.04 -0.15 -0.06 0.07 0.06 19 1 0.14 0.01 0.32 0.24 -0.02 0.23 0.02 -0.01 -0.18 20 1 -0.03 0.18 -0.22 0.27 0.12 -0.15 0.19 -0.11 0.12 21 1 -0.01 -0.20 0.16 -0.23 -0.15 -0.20 -0.04 0.02 -0.07 22 1 -0.11 -0.13 0.13 -0.02 -0.06 0.00 -0.05 0.08 0.11 23 1 -0.05 0.12 0.22 -0.02 0.07 0.16 0.13 -0.10 -0.09 24 1 0.07 0.05 -0.21 0.06 0.04 -0.15 0.06 -0.07 0.06 25 1 -0.03 -0.10 0.00 0.00 0.00 -0.36 0.00 0.00 -0.77 34 35 36 A A A Frequencies -- 1124.8994 1170.6828 1206.7526 Red. masses -- 2.4397 3.7511 1.1339 Frc consts -- 1.8189 3.0289 0.9729 IR Inten -- 0.9771 3.5156 1.8851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.05 0.07 0.00 0.00 0.00 0.02 2 6 0.00 -0.02 0.01 0.08 0.00 0.00 0.01 0.02 0.01 3 6 -0.06 0.01 -0.05 -0.11 -0.01 -0.08 -0.02 -0.01 0.00 4 6 0.22 -0.03 0.03 0.07 0.10 0.23 0.00 0.03 0.04 5 6 0.22 -0.03 -0.03 -0.07 -0.10 0.23 0.00 0.03 -0.04 6 6 -0.07 -0.01 0.03 0.07 -0.07 -0.08 0.02 -0.01 0.01 7 6 -0.06 0.01 0.05 0.11 0.01 -0.08 -0.02 -0.01 0.00 8 6 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.01 0.02 -0.01 9 6 0.01 0.03 0.02 0.05 -0.07 0.00 0.00 0.00 -0.02 10 6 -0.07 -0.01 -0.03 -0.07 0.07 -0.08 0.02 -0.01 -0.01 11 6 -0.05 0.04 0.00 0.00 0.00 -0.14 -0.01 -0.05 0.00 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.05 -0.10 -0.08 0.06 -0.02 0.22 -0.12 0.47 14 1 -0.09 0.05 0.20 0.08 -0.03 -0.03 -0.16 -0.01 0.28 15 1 -0.31 0.01 0.03 -0.08 -0.03 -0.01 0.23 -0.02 -0.03 16 1 -0.14 -0.03 -0.08 -0.31 0.03 -0.06 -0.01 0.03 0.04 17 1 -0.30 0.19 -0.08 -0.16 0.07 -0.11 -0.13 0.07 0.00 18 1 -0.07 0.09 0.13 0.36 -0.15 0.02 -0.12 0.07 0.02 19 1 -0.31 0.01 -0.03 0.08 0.03 -0.01 0.23 -0.02 0.03 20 1 -0.14 -0.03 0.08 0.31 -0.03 -0.06 -0.01 0.03 -0.04 21 1 -0.09 0.05 -0.20 -0.08 0.03 -0.03 -0.16 -0.01 -0.28 22 1 -0.08 -0.05 0.10 0.08 -0.06 -0.02 0.22 -0.12 -0.47 23 1 -0.30 0.19 0.08 0.16 -0.07 -0.11 -0.13 0.07 0.00 24 1 -0.07 0.09 -0.13 -0.36 0.15 0.02 -0.12 0.07 -0.02 25 1 -0.31 -0.25 0.00 0.00 0.00 0.32 -0.07 -0.12 0.00 37 38 39 A A A Frequencies -- 1209.0014 1211.5045 1227.3447 Red. masses -- 1.6306 1.0522 1.1980 Frc consts -- 1.4042 0.9099 1.0633 IR Inten -- 0.8780 0.0928 2.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 0.01 -0.01 -0.03 -0.02 0.01 2 6 -0.04 -0.02 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.02 3 6 0.02 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 4 6 0.14 -0.04 -0.04 -0.01 0.01 0.01 0.07 -0.03 0.00 5 6 -0.14 0.04 -0.04 -0.01 0.01 -0.01 -0.07 0.03 0.00 6 6 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 7 6 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 8 6 0.04 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.03 -0.02 9 6 0.00 -0.02 0.02 0.01 0.01 0.01 0.03 0.02 0.01 10 6 0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 -0.13 0.04 -0.26 -0.02 0.01 0.00 14 1 -0.03 0.02 -0.01 -0.23 0.06 0.45 -0.03 0.00 0.00 15 1 -0.46 0.05 0.00 0.08 -0.01 0.00 0.28 -0.02 -0.02 16 1 0.02 -0.01 0.00 0.29 -0.01 0.03 -0.41 0.04 0.02 17 1 -0.37 0.21 -0.01 0.02 -0.01 -0.01 0.16 -0.08 0.01 18 1 -0.08 0.06 0.04 0.21 -0.11 0.00 -0.37 0.20 -0.01 19 1 0.46 -0.05 0.00 0.08 -0.01 0.00 -0.28 0.02 -0.02 20 1 -0.02 0.01 0.00 0.29 -0.01 -0.03 0.41 -0.04 0.02 21 1 0.03 -0.02 -0.01 -0.23 0.06 -0.45 0.03 0.00 0.00 22 1 0.01 0.00 0.02 -0.13 0.04 0.26 0.02 -0.01 0.00 23 1 0.37 -0.21 -0.01 0.02 -0.01 0.01 -0.16 0.08 0.01 24 1 0.08 -0.06 0.04 0.21 -0.11 0.00 0.37 -0.20 -0.01 25 1 0.00 0.00 0.34 0.04 0.02 0.00 0.00 0.00 0.25 40 41 42 A A A Frequencies -- 1230.7408 1276.9011 1279.4892 Red. masses -- 1.0896 1.2166 1.2792 Frc consts -- 0.9724 1.1687 1.2338 IR Inten -- 1.7816 1.8062 7.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 0.03 -0.01 0.02 0.02 0.00 2 6 0.00 0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.01 3 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.02 0.01 0.01 4 6 0.03 -0.02 0.01 -0.02 -0.05 0.07 -0.02 -0.09 -0.02 5 6 0.03 -0.02 -0.01 -0.02 -0.05 -0.07 0.02 0.09 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.02 0.01 7 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.02 -0.01 0.01 8 6 0.00 0.03 -0.01 0.01 0.02 0.01 0.01 -0.03 -0.01 9 6 -0.02 -0.02 0.01 0.01 0.03 0.01 -0.02 -0.02 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.02 0.02 -0.02 0.01 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.11 -0.20 -0.08 -0.03 -0.10 0.02 -0.02 0.02 14 1 -0.08 -0.05 0.11 0.05 -0.07 -0.12 -0.02 0.00 0.01 15 1 0.35 -0.03 -0.02 0.35 -0.04 0.01 0.35 -0.03 0.00 16 1 -0.29 0.04 0.01 -0.25 0.02 -0.01 -0.27 0.00 0.00 17 1 0.30 -0.16 0.01 -0.30 0.14 0.00 -0.34 0.18 0.01 18 1 -0.25 0.12 -0.02 0.34 -0.19 -0.01 0.32 -0.19 -0.02 19 1 0.35 -0.03 0.02 0.35 -0.04 -0.01 -0.35 0.03 0.00 20 1 -0.29 0.04 -0.01 -0.25 0.02 0.01 0.27 0.00 0.00 21 1 -0.08 -0.05 -0.11 0.05 -0.07 0.12 0.02 0.00 0.01 22 1 -0.07 0.11 0.20 -0.08 -0.03 0.10 -0.02 0.02 0.02 23 1 0.30 -0.16 -0.01 -0.30 0.14 0.00 0.34 -0.18 0.01 24 1 -0.25 0.12 0.02 0.34 -0.19 0.01 -0.32 0.19 -0.02 25 1 -0.14 -0.10 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 43 44 45 A A A Frequencies -- 1310.3775 1361.3896 1371.5698 Red. masses -- 1.2005 2.0084 1.4775 Frc consts -- 1.2145 2.1931 1.6376 IR Inten -- 5.6968 10.0246 2.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 0.01 0.02 2 6 0.01 -0.01 -0.02 -0.04 0.01 0.03 0.02 0.00 0.03 3 6 -0.04 -0.01 0.00 0.14 -0.01 0.01 -0.11 0.02 0.00 4 6 -0.03 0.04 0.04 -0.05 -0.06 -0.07 0.02 -0.01 -0.03 5 6 -0.03 0.04 -0.04 -0.05 -0.06 0.07 -0.02 0.01 -0.03 6 6 -0.01 0.01 -0.02 -0.06 0.04 0.00 0.07 -0.03 0.01 7 6 -0.04 -0.01 0.00 0.14 -0.01 -0.01 0.11 -0.02 0.00 8 6 0.01 -0.01 0.02 -0.04 0.01 -0.03 -0.02 0.00 0.03 9 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 -0.01 0.02 10 6 -0.01 0.01 0.02 -0.06 0.04 0.00 -0.07 0.03 0.01 11 6 0.06 0.02 0.00 0.05 0.10 0.00 0.00 0.00 0.01 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.08 -0.05 0.15 -0.08 0.04 -0.11 14 1 0.07 -0.02 -0.13 -0.15 0.05 0.25 0.12 -0.04 -0.16 15 1 -0.03 0.00 -0.01 -0.21 0.03 0.01 0.33 -0.03 -0.01 16 1 0.17 0.00 0.01 -0.39 0.02 0.01 0.39 -0.04 -0.03 17 1 0.13 -0.07 -0.01 0.03 -0.02 0.02 -0.26 0.15 -0.02 18 1 0.09 -0.05 -0.02 0.24 -0.15 -0.02 -0.22 0.10 -0.03 19 1 -0.03 0.00 0.01 -0.21 0.03 -0.01 -0.33 0.03 -0.01 20 1 0.17 0.00 -0.01 -0.39 0.02 -0.01 -0.39 0.04 -0.03 21 1 0.07 -0.02 0.13 -0.15 0.05 -0.25 -0.12 0.04 -0.16 22 1 0.01 0.00 0.00 0.08 -0.05 -0.15 0.08 -0.04 -0.11 23 1 0.13 -0.07 0.01 0.03 -0.02 -0.02 0.26 -0.15 -0.02 24 1 0.09 -0.05 0.02 0.24 -0.15 0.02 0.22 -0.10 -0.03 25 1 -0.59 -0.68 0.00 -0.25 -0.22 0.00 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 1373.0776 1402.1188 1419.2771 Red. masses -- 1.9593 1.9894 1.6771 Frc consts -- 2.1764 2.3043 1.9904 IR Inten -- 0.4307 0.0002 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.02 -0.01 -0.02 -0.08 0.04 -0.06 2 6 -0.02 0.00 0.01 0.00 0.00 0.02 -0.09 0.02 0.06 3 6 0.08 -0.02 0.00 -0.09 0.01 -0.01 0.04 -0.01 -0.03 4 6 -0.07 0.05 0.05 0.12 -0.03 0.00 -0.03 0.01 0.00 5 6 -0.07 0.05 -0.05 -0.12 0.03 0.00 0.03 -0.01 0.00 6 6 0.13 -0.07 -0.01 -0.12 0.06 0.00 0.04 -0.02 0.02 7 6 0.08 -0.02 0.00 0.09 -0.01 -0.01 -0.04 0.01 -0.03 8 6 -0.02 0.00 -0.01 0.00 0.00 0.02 0.09 -0.02 0.06 9 6 -0.03 0.02 0.03 -0.02 0.01 -0.02 0.08 -0.04 -0.06 10 6 0.13 -0.07 0.01 0.12 -0.06 0.00 -0.04 0.02 0.02 11 6 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.07 -0.26 0.12 -0.06 0.18 0.16 -0.09 0.42 14 1 -0.06 0.03 0.10 0.10 -0.03 -0.17 0.19 -0.05 -0.46 15 1 -0.25 0.01 0.01 0.17 -0.02 -0.03 -0.04 0.00 -0.02 16 1 -0.19 0.05 0.03 0.25 -0.04 -0.03 -0.06 0.00 -0.03 17 1 -0.30 0.19 -0.05 0.32 -0.20 0.07 -0.03 0.03 0.01 18 1 -0.27 0.12 -0.06 0.30 -0.12 0.07 -0.05 0.01 0.01 19 1 -0.25 0.01 -0.01 -0.17 0.02 -0.03 0.04 0.00 -0.02 20 1 -0.19 0.05 -0.03 -0.25 0.04 -0.03 0.06 0.00 -0.03 21 1 -0.06 0.03 -0.10 -0.10 0.03 -0.17 -0.19 0.05 -0.46 22 1 -0.15 0.07 0.26 -0.12 0.06 0.18 -0.16 0.09 0.42 23 1 -0.30 0.19 0.05 -0.32 0.20 0.07 0.03 -0.03 0.01 24 1 -0.27 0.12 0.06 -0.30 0.12 0.07 0.05 -0.01 0.01 25 1 -0.11 -0.19 0.00 0.00 0.00 0.19 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 1430.2474 1437.7633 1480.3078 Red. masses -- 1.6331 2.2404 1.1042 Frc consts -- 1.9683 2.7287 1.4256 IR Inten -- 0.0173 0.6241 1.1789 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.07 0.01 -0.01 0.01 0.00 0.00 -0.01 2 6 -0.08 0.02 0.06 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 0.04 -0.01 -0.03 0.04 -0.02 -0.05 0.00 -0.01 -0.04 4 6 0.00 0.01 0.02 0.02 0.08 0.17 0.01 0.00 0.01 5 6 0.00 -0.01 0.02 0.02 0.08 -0.17 0.01 0.00 -0.01 6 6 -0.03 0.01 -0.04 -0.05 0.01 -0.06 -0.01 0.01 0.04 7 6 -0.04 0.01 -0.03 0.04 -0.02 0.05 0.00 -0.01 0.04 8 6 0.08 -0.02 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 9 6 -0.08 0.04 0.07 0.01 -0.01 -0.01 0.00 0.00 0.01 10 6 0.03 -0.01 -0.04 -0.05 0.01 0.06 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 -0.04 -0.12 0.00 -0.01 -0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.18 0.10 -0.46 0.02 0.00 0.01 0.02 -0.01 0.02 14 1 0.18 -0.04 -0.42 -0.02 0.01 0.01 0.01 0.00 -0.01 15 1 -0.05 0.00 -0.03 -0.27 -0.03 0.10 -0.03 -0.12 0.31 16 1 -0.08 -0.01 -0.04 -0.24 0.13 0.06 0.01 0.28 0.18 17 1 0.03 -0.03 -0.02 0.23 -0.28 0.16 0.16 0.17 -0.30 18 1 0.04 -0.01 -0.02 0.24 0.06 0.18 -0.07 -0.24 -0.27 19 1 0.05 0.00 -0.03 -0.27 -0.03 -0.10 -0.03 -0.12 -0.31 20 1 0.08 0.01 -0.04 -0.24 0.13 -0.06 0.01 0.28 -0.18 21 1 -0.18 0.04 -0.42 -0.02 0.01 -0.01 0.01 0.00 0.01 22 1 0.18 -0.10 -0.46 0.02 0.00 -0.01 0.02 -0.01 -0.02 23 1 -0.03 0.03 -0.02 0.23 -0.28 -0.16 0.16 0.17 0.29 24 1 -0.04 0.01 -0.02 0.24 0.06 -0.18 -0.07 -0.24 0.27 25 1 0.00 0.00 -0.01 0.22 0.14 0.00 0.04 0.04 0.00 52 53 54 A A A Frequencies -- 1480.6640 1491.1908 1500.1588 Red. masses -- 1.0829 1.0790 1.1567 Frc consts -- 1.3987 1.4137 1.5338 IR Inten -- 2.1021 4.6573 0.7473 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.03 0.00 0.01 0.05 -0.01 -0.01 -0.03 4 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.05 5 6 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.05 6 6 0.01 -0.01 -0.05 0.00 0.00 0.03 0.01 -0.01 -0.03 7 6 0.00 -0.01 0.03 0.00 -0.01 0.05 -0.01 -0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.05 0.00 0.00 0.03 0.01 -0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 15 1 0.01 0.09 -0.23 -0.01 0.16 -0.40 0.05 -0.14 0.35 16 1 -0.03 -0.20 -0.13 -0.03 -0.36 -0.24 0.10 0.31 0.21 17 1 -0.16 -0.21 0.35 0.09 0.12 -0.20 -0.17 -0.12 0.25 18 1 0.10 0.27 0.32 -0.06 -0.15 -0.18 0.03 0.21 0.22 19 1 -0.01 -0.09 -0.23 0.01 -0.16 -0.40 0.05 -0.14 -0.35 20 1 0.03 0.21 -0.13 0.03 0.36 -0.24 0.10 0.31 -0.21 21 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 23 1 0.16 0.21 0.35 -0.09 -0.12 -0.20 -0.17 -0.12 -0.25 24 1 -0.10 -0.27 0.32 0.06 0.15 -0.18 0.03 0.21 -0.22 25 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 -0.04 0.00 55 56 57 A A A Frequencies -- 1737.0354 1757.3440 2999.7428 Red. masses -- 6.3985 6.5113 1.0620 Frc consts -- 11.3748 11.8477 5.6306 IR Inten -- 4.1982 3.9363 10.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.06 -0.03 0.49 0.00 0.00 0.00 2 6 -0.06 0.02 0.48 -0.01 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.03 -0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.02 7 6 0.01 0.00 0.06 0.00 0.00 0.01 0.00 -0.03 0.04 8 6 -0.06 0.02 -0.48 -0.01 0.00 -0.07 0.00 0.00 0.00 9 6 -0.01 0.00 0.07 0.06 -0.03 -0.49 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.02 0.02 -0.32 0.17 -0.15 -0.01 0.00 0.00 14 1 0.36 -0.09 -0.16 0.05 -0.01 -0.03 -0.02 0.00 -0.01 15 1 0.11 0.01 -0.10 0.01 0.00 -0.02 0.06 0.54 0.18 16 1 0.18 -0.12 -0.13 0.02 -0.02 -0.02 -0.01 -0.20 0.25 17 1 0.02 -0.02 0.01 -0.10 0.12 -0.13 -0.08 -0.15 -0.11 18 1 0.03 0.00 0.02 -0.17 0.02 -0.13 0.06 0.11 -0.09 19 1 0.11 0.01 0.10 0.01 0.00 0.02 0.06 0.54 -0.18 20 1 0.18 -0.12 0.13 0.02 -0.02 0.02 -0.01 -0.20 -0.25 21 1 0.36 -0.09 0.16 0.05 -0.01 0.03 -0.02 0.00 0.01 22 1 0.04 -0.02 -0.02 -0.32 0.17 0.15 -0.01 0.00 0.00 23 1 0.02 -0.02 -0.01 -0.10 0.12 0.13 -0.08 -0.15 0.11 24 1 0.03 0.00 -0.02 -0.17 0.02 0.13 0.06 0.11 0.09 25 1 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2999.9604 3009.6754 3009.6889 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6319 5.6601 5.6604 IR Inten -- 20.4410 100.8730 5.8348 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 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 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 0.02 0.00 0.00 0.05 0.01 0.00 -0.05 7 6 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.02 0.00 0.00 0.05 0.01 0.00 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.06 0.55 0.18 -0.02 -0.18 -0.06 0.02 0.21 0.07 16 1 -0.01 -0.21 0.26 0.00 0.06 -0.08 0.00 -0.07 0.09 17 1 -0.07 -0.13 -0.10 -0.16 -0.31 -0.23 0.15 0.31 0.22 18 1 0.05 0.10 -0.08 0.20 0.35 -0.31 -0.21 -0.37 0.33 19 1 -0.06 -0.55 0.18 0.02 0.19 -0.06 0.02 0.20 -0.07 20 1 0.01 0.21 0.26 0.00 -0.07 -0.08 0.00 -0.07 -0.09 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 0.02 23 1 0.07 0.13 -0.10 0.16 0.33 -0.24 0.15 0.29 -0.21 24 1 -0.05 -0.09 -0.08 -0.21 -0.36 -0.32 -0.20 -0.35 -0.32 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3028.6721 3028.7842 3033.6556 Red. masses -- 1.0990 1.0985 1.1003 Frc consts -- 5.9394 5.9375 5.9662 IR Inten -- 22.9937 7.3805 62.7700 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 0.05 -0.03 0.00 0.05 -0.03 0.00 0.03 -0.01 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 -0.02 0.00 -0.01 -0.02 0.00 0.03 0.05 0.00 7 6 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 0.03 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.03 0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 15 1 -0.03 -0.28 -0.11 -0.03 -0.26 -0.10 -0.02 -0.18 -0.07 16 1 -0.02 -0.33 0.47 -0.02 -0.33 0.47 -0.01 -0.13 0.19 17 1 0.08 0.15 0.12 0.09 0.17 0.14 -0.18 -0.35 -0.28 18 1 0.06 0.11 -0.11 0.07 0.12 -0.12 -0.15 -0.26 0.26 19 1 0.03 0.28 -0.11 -0.03 -0.26 0.10 -0.02 -0.18 0.07 20 1 0.02 0.33 0.47 -0.02 -0.33 -0.47 -0.01 -0.14 -0.20 21 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.08 -0.15 0.12 0.09 0.17 -0.14 -0.18 -0.36 0.29 24 1 -0.07 -0.11 -0.11 0.07 0.12 0.12 -0.15 -0.27 -0.26 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3033.7149 3153.7593 3156.6049 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9694 6.3527 6.3669 IR Inten -- 1.5377 7.8129 6.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 3 6 0.00 -0.02 0.01 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 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.03 9 6 0.00 0.00 0.00 0.05 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.55 -0.28 -0.34 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.59 -0.16 0.35 15 1 0.02 0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.12 -0.18 0.00 0.00 0.00 0.00 -0.01 0.02 17 1 0.18 0.36 0.29 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.16 0.28 -0.28 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 -0.02 -0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.12 -0.17 0.00 0.00 0.00 0.00 0.01 0.02 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.59 0.16 0.35 22 1 0.00 0.00 0.00 -0.55 0.28 -0.34 0.00 0.00 0.00 23 1 -0.18 -0.35 0.28 0.01 0.01 -0.01 0.00 0.00 0.00 24 1 -0.16 -0.28 -0.27 0.00 -0.01 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3176.2203 3178.7273 3197.0901 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5218 6.5317 6.5572 IR Inten -- 54.6705 35.2024 2.5757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.05 0.01 -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 -0.01 0.00 0.00 -0.05 0.01 0.04 0.00 0.00 0.00 9 6 -0.05 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.54 -0.28 -0.34 -0.06 0.03 0.04 0.00 0.00 0.00 14 1 0.07 -0.02 0.04 0.59 -0.16 0.35 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 21 1 0.07 -0.02 -0.04 0.59 -0.16 -0.35 -0.01 0.00 0.00 22 1 0.54 -0.28 0.34 -0.06 0.03 -0.04 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.73 0.67 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 180.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1502.503532494.730472649.16452 X 0.99854 -0.05399 0.00000 Y 0.05399 0.99854 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05765 0.03472 0.03269 Rotational constants (GHZ): 1.20116 0.72342 0.68125 Zero-point vibrational energy 555743.2 (Joules/Mol) 132.82581 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.82 180.73 227.51 241.34 250.05 (Kelvin) 379.56 458.35 537.08 569.48 595.40 637.16 650.32 766.82 789.60 925.88 966.20 970.93 992.00 1109.09 1177.76 1255.35 1297.12 1338.20 1359.59 1370.18 1379.00 1401.41 1435.54 1447.67 1456.12 1496.31 1500.40 1522.07 1618.48 1684.35 1736.25 1739.48 1743.08 1765.87 1770.76 1837.17 1840.90 1885.34 1958.73 1973.38 1975.55 2017.33 2042.02 2057.80 2068.62 2129.83 2130.34 2145.49 2158.39 2499.20 2528.42 4315.96 4316.27 4330.25 4330.27 4357.58 4357.74 4364.75 4364.83 4537.55 4541.64 4569.87 4573.47 4599.89 Zero-point correction= 0.211671 (Hartree/Particle) Thermal correction to Energy= 0.221954 Thermal correction to Enthalpy= 0.222898 Thermal correction to Gibbs Free Energy= 0.176038 Sum of electronic and zero-point Energies= -886.941703 Sum of electronic and thermal Energies= -886.931420 Sum of electronic and thermal Enthalpies= -886.930476 Sum of electronic and thermal Free Energies= -886.977336 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.278 41.586 98.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.674 Vibrational 137.501 35.624 26.480 Vibration 1 0.602 1.956 3.655 Vibration 2 0.611 1.927 3.012 Vibration 3 0.621 1.894 2.572 Vibration 4 0.624 1.882 2.461 Vibration 5 0.627 1.875 2.394 Vibration 6 0.670 1.739 1.636 Vibration 7 0.705 1.638 1.317 Vibration 8 0.745 1.527 1.066 Vibration 9 0.763 1.479 0.978 Vibration 10 0.777 1.440 0.913 Vibration 11 0.802 1.377 0.818 Vibration 12 0.811 1.356 0.790 Vibration 13 0.888 1.177 0.581 Vibration 14 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.106757D-80 -80.971602 -186.444003 Total V=0 0.245628D+17 16.390277 37.740008 Vib (Bot) 0.996457D-95 -95.001542 -218.749133 Vib (Bot) 1 0.227854D+01 0.357656 0.823533 Vib (Bot) 2 0.162472D+01 0.210778 0.485333 Vib (Bot) 3 0.127924D+01 0.106954 0.246270 Vib (Bot) 4 0.120232D+01 0.080018 0.184249 Vib (Bot) 5 0.115811D+01 0.063749 0.146788 Vib (Bot) 6 0.734868D+00 -0.133791 -0.308065 Vib (Bot) 7 0.590579D+00 -0.228722 -0.526652 Vib (Bot) 8 0.486618D+00 -0.312812 -0.720276 Vib (Bot) 9 0.451688D+00 -0.345162 -0.794764 Vib (Bot) 10 0.426301D+00 -0.370284 -0.852610 Vib (Bot) 11 0.389473D+00 -0.409523 -0.942961 Vib (Bot) 12 0.378784D+00 -0.421608 -0.970788 Vib (Bot) 13 0.299243D+00 -0.523977 -1.206501 Vib (Bot) 14 0.286287D+00 -0.543199 -1.250762 Vib (V=0) 0.229265D+03 2.360338 5.434878 Vib (V=0) 1 0.283275D+01 0.452208 1.041248 Vib (V=0) 2 0.219991D+01 0.342405 0.788418 Vib (V=0) 3 0.187349D+01 0.272651 0.627801 Vib (V=0) 4 0.180214D+01 0.255788 0.588973 Vib (V=0) 5 0.176143D+01 0.245866 0.566128 Vib (V=0) 6 0.138884D+01 0.142651 0.328466 Vib (V=0) 7 0.127381D+01 0.105105 0.242013 Vib (V=0) 8 0.119771D+01 0.078351 0.180410 Vib (V=0) 9 0.117381D+01 0.069598 0.160256 Vib (V=0) 10 0.115706D+01 0.063357 0.145885 Vib (V=0) 11 0.113379D+01 0.054532 0.125566 Vib (V=0) 12 0.112728D+01 0.052031 0.119806 Vib (V=0) 13 0.108271D+01 0.034510 0.079463 Vib (V=0) 14 0.107616D+01 0.031877 0.073399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.112803D+07 6.052320 13.935983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013071 0.000006259 0.000009981 2 6 -0.000012773 0.000017113 -0.000003025 3 6 0.000012625 0.000013142 0.000009706 4 6 -0.000002722 -0.000013625 -0.000026562 5 6 -0.000004049 0.000013475 -0.000026199 6 6 -0.000009835 -0.000005192 0.000007459 7 6 0.000012915 -0.000013089 0.000009682 8 6 -0.000012922 -0.000016966 -0.000003139 9 6 0.000012897 -0.000006421 0.000009802 10 6 -0.000009403 0.000005305 0.000007598 11 6 0.000028223 -0.000000171 0.000071471 12 17 -0.000032892 0.000000164 -0.000021686 13 1 0.000000916 0.000000875 0.000008212 14 1 0.000003875 -0.000006554 -0.000013832 15 1 0.000000137 -0.000001138 -0.000006389 16 1 -0.000001163 -0.000001697 -0.000007422 17 1 0.000005851 0.000000978 0.000003401 18 1 0.000001170 0.000003354 0.000002219 19 1 0.000000213 0.000001031 -0.000006337 20 1 -0.000001169 0.000001809 -0.000007516 21 1 0.000003894 0.000006591 -0.000013754 22 1 0.000000850 -0.000000908 0.000008135 23 1 0.000005798 -0.000001069 0.000003554 24 1 0.000001204 -0.000003395 0.000002253 25 1 -0.000016713 0.000000130 -0.000017611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071471 RMS 0.000013442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035804 RMS 0.000004921 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00108 0.00206 0.00409 0.00571 0.01492 Eigenvalues --- 0.01497 0.01526 0.01709 0.01744 0.01842 Eigenvalues --- 0.02742 0.02775 0.03390 0.03681 0.04101 Eigenvalues --- 0.04104 0.04235 0.04406 0.04538 0.04563 Eigenvalues --- 0.04604 0.05006 0.06812 0.06880 0.07925 Eigenvalues --- 0.08097 0.08442 0.08483 0.09295 0.09448 Eigenvalues --- 0.09976 0.10350 0.11421 0.11552 0.12211 Eigenvalues --- 0.12336 0.12507 0.14211 0.15849 0.15864 Eigenvalues --- 0.17869 0.17990 0.19240 0.21050 0.22123 Eigenvalues --- 0.25239 0.25411 0.26741 0.26841 0.27276 Eigenvalues --- 0.29698 0.29959 0.30501 0.30910 0.31852 Eigenvalues --- 0.31861 0.32086 0.32127 0.33037 0.33271 Eigenvalues --- 0.33313 0.33610 0.35456 0.35485 0.35520 Eigenvalues --- 0.35530 0.36114 0.58345 0.59653 Angle between quadratic step and forces= 58.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011411 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R2 2.51691 -0.00001 0.00000 -0.00001 -0.00001 2.51690 R3 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R4 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R5 2.52373 -0.00001 0.00000 -0.00002 -0.00002 2.52371 R6 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R7 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R8 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R9 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R10 2.89753 0.00000 0.00000 -0.00004 -0.00004 2.89749 R11 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R12 2.85214 0.00002 0.00000 0.00012 0.00012 2.85226 R13 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R14 2.88485 0.00000 0.00000 -0.00001 -0.00001 2.88484 R15 2.85215 0.00001 0.00000 0.00011 0.00011 2.85226 R16 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R17 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R18 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R19 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R20 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R21 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R22 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R23 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R24 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R25 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R26 3.38068 -0.00004 0.00000 -0.00026 -0.00026 3.38043 R27 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 A1 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A2 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A3 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A4 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A5 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A6 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A7 2.00153 0.00001 0.00000 0.00005 0.00005 2.00159 A8 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A9 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A10 1.89407 0.00000 0.00000 0.00002 0.00002 1.89409 A11 1.90708 0.00000 0.00000 0.00001 0.00001 1.90710 A12 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A13 2.07166 0.00000 0.00000 -0.00004 -0.00004 2.07162 A14 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A15 2.01665 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A16 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A17 2.08515 0.00000 0.00000 -0.00002 -0.00002 2.08513 A18 2.07165 0.00000 0.00000 -0.00003 -0.00003 2.07162 A19 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A20 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A21 2.01664 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A22 2.08516 0.00000 0.00000 -0.00003 -0.00003 2.08513 A23 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A24 1.89138 0.00000 0.00000 -0.00002 -0.00002 1.89136 A25 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A26 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A27 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A28 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A29 2.00154 0.00001 0.00000 0.00005 0.00005 2.00159 A30 1.89408 0.00000 0.00000 0.00001 0.00001 1.89409 A31 1.90708 0.00000 0.00000 0.00002 0.00002 1.90710 A32 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A33 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A34 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A35 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A36 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A37 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A38 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A39 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A40 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A41 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A42 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A43 1.90628 0.00000 0.00000 0.00002 0.00002 1.90630 A44 1.89137 0.00000 0.00000 -0.00002 -0.00002 1.89136 A45 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A46 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A47 2.14061 0.00000 0.00000 0.00002 0.00002 2.14063 A48 2.04899 -0.00001 0.00000 -0.00017 -0.00017 2.04882 A49 2.14061 0.00000 0.00000 0.00002 0.00002 2.14063 A50 2.04899 -0.00001 0.00000 -0.00017 -0.00017 2.04882 A51 1.90121 0.00001 0.00000 0.00021 0.00021 1.90142 D1 -0.02388 0.00000 0.00000 -0.00001 -0.00001 -0.02389 D2 2.10219 0.00000 0.00000 0.00001 0.00001 2.10220 D3 -2.18643 0.00000 0.00000 -0.00001 -0.00001 -2.18644 D4 3.11754 0.00000 0.00000 0.00006 0.00006 3.11760 D5 -1.03958 0.00000 0.00000 0.00008 0.00008 -1.03949 D6 0.95499 0.00000 0.00000 0.00007 0.00007 0.95506 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14141 0.00000 0.00000 0.00008 0.00008 3.14149 D9 -3.14142 0.00000 0.00000 -0.00007 -0.00007 -3.14149 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34662 0.00000 0.00000 0.00015 0.00015 0.34677 D12 -1.77506 0.00000 0.00000 0.00014 0.00014 -1.77491 D13 2.50449 0.00000 0.00000 0.00021 0.00021 2.50471 D14 -2.81843 0.00000 0.00000 0.00004 0.00004 -2.81840 D15 1.34308 0.00000 0.00000 0.00003 0.00003 1.34310 D16 -0.66056 0.00000 0.00000 0.00010 0.00010 -0.66046 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11751 0.00000 0.00000 -0.00012 -0.00012 3.11739 D19 -3.11751 0.00000 0.00000 0.00012 0.00012 -3.11739 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32830 0.00000 0.00000 -0.00014 -0.00014 -0.32844 D22 -2.92330 0.00000 0.00000 -0.00019 -0.00019 -2.92349 D23 0.85250 0.00000 0.00000 -0.00014 -0.00014 0.85235 D24 1.79404 0.00000 0.00000 -0.00018 -0.00018 1.79386 D25 -0.80096 0.00000 0.00000 -0.00023 -0.00023 -0.80119 D26 2.97484 0.00000 0.00000 -0.00018 -0.00018 2.97466 D27 -2.49315 0.00000 0.00000 -0.00021 -0.00021 -2.49336 D28 1.19503 0.00000 0.00000 -0.00026 -0.00026 1.19478 D29 -1.31236 0.00000 0.00000 -0.00020 -0.00020 -1.31256 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -2.56286 0.00000 0.00000 -0.00007 -0.00007 -2.56293 D32 2.56288 0.00000 0.00000 0.00005 0.00005 2.56293 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 2.61261 0.00000 0.00000 0.00004 0.00004 2.61265 D35 0.48528 0.00000 0.00000 0.00005 0.00005 0.48533 D36 -1.50689 0.00000 0.00000 0.00001 0.00001 -1.50688 D37 0.02259 0.00000 0.00000 0.00001 0.00001 0.02260 D38 -2.10473 0.00000 0.00000 0.00001 0.00001 -2.10472 D39 2.18627 0.00000 0.00000 -0.00002 -0.00002 2.18625 D40 -1.19018 0.00000 0.00000 -0.00003 -0.00003 -1.19021 D41 2.96568 0.00000 0.00000 -0.00002 -0.00002 2.96565 D42 0.97350 0.00000 0.00000 -0.00006 -0.00006 0.97344 D43 2.41147 0.00000 0.00000 0.00002 0.00002 2.41149 D44 -0.03205 -0.00001 0.00000 -0.00015 -0.00015 -0.03220 D45 -0.05740 0.00000 0.00000 0.00005 0.00005 -0.05735 D46 -2.50092 -0.00001 0.00000 -0.00012 -0.00012 -2.50104 D47 0.32829 0.00000 0.00000 0.00015 0.00015 0.32844 D48 -1.79405 0.00000 0.00000 0.00019 0.00019 -1.79386 D49 2.49314 0.00000 0.00000 0.00022 0.00022 2.49336 D50 2.92329 0.00000 0.00000 0.00020 0.00020 2.92349 D51 0.80095 0.00000 0.00000 0.00024 0.00024 0.80119 D52 -1.19504 0.00000 0.00000 0.00027 0.00027 -1.19478 D53 -0.85250 0.00000 0.00000 0.00015 0.00015 -0.85235 D54 -2.97485 0.00000 0.00000 0.00019 0.00019 -2.97466 D55 1.31235 0.00000 0.00000 0.00021 0.00021 1.31256 D56 -0.02260 0.00000 0.00000 0.00000 0.00000 -0.02260 D57 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 D58 -2.18629 0.00000 0.00000 0.00004 0.00004 -2.18625 D59 -2.61262 0.00000 0.00000 -0.00003 -0.00003 -2.61266 D60 -0.48530 0.00000 0.00000 -0.00003 -0.00003 -0.48533 D61 1.50688 0.00000 0.00000 0.00000 0.00000 1.50688 D62 1.19017 0.00000 0.00000 0.00004 0.00004 1.19021 D63 -2.96569 0.00000 0.00000 0.00003 0.00003 -2.96565 D64 -0.97351 0.00000 0.00000 0.00007 0.00007 -0.97344 D65 -2.41147 0.00000 0.00000 -0.00002 -0.00002 -2.41149 D66 0.03205 0.00001 0.00000 0.00015 0.00015 0.03220 D67 0.05739 0.00000 0.00000 -0.00005 -0.00005 0.05735 D68 2.50092 0.00001 0.00000 0.00012 0.00012 2.50104 D69 -0.34661 0.00000 0.00000 -0.00015 -0.00015 -0.34677 D70 2.81844 0.00000 0.00000 -0.00004 -0.00004 2.81840 D71 1.77506 0.00000 0.00000 -0.00015 -0.00015 1.77491 D72 -1.34307 0.00000 0.00000 -0.00004 -0.00004 -1.34310 D73 -2.50449 0.00000 0.00000 -0.00022 -0.00022 -2.50471 D74 0.66057 0.00000 0.00000 -0.00011 -0.00011 0.66046 D75 0.02389 0.00000 0.00000 0.00000 0.00000 0.02389 D76 -2.10218 0.00000 0.00000 -0.00002 -0.00002 -2.10220 D77 2.18644 0.00000 0.00000 0.00000 0.00000 2.18644 D78 -3.11753 0.00000 0.00000 -0.00007 -0.00007 -3.11760 D79 1.03958 0.00000 0.00000 -0.00009 -0.00009 1.03949 D80 -0.95499 0.00000 0.00000 -0.00007 -0.00007 -0.95506 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.940294D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3319 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5053 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3355 -DE/DX = 0.0 ! ! R6 R(2,14) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0998 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5266 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5307 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5266 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R16 R(6,17) 1.0994 -DE/DX = 0.0 ! ! R17 R(6,18) 1.1002 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R19 R(7,19) 1.1008 -DE/DX = 0.0 ! ! R20 R(7,20) 1.0998 -DE/DX = 0.0 ! ! R21 R(8,21) 1.088 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5025 -DE/DX = 0.0 ! ! R23 R(9,22) 1.0882 -DE/DX = 0.0 ! ! R24 R(10,23) 1.0994 -DE/DX = 0.0 ! ! R25 R(10,24) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 124.6032 -DE/DX = 0.0 ! ! A2 A(6,1,13) 115.8925 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5042 -DE/DX = 0.0 ! ! A4 A(3,2,8) 123.6408 -DE/DX = 0.0 ! ! A5 A(3,2,14) 116.7778 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5679 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6795 -DE/DX = 0.0 ! ! A8 A(2,3,15) 108.5923 -DE/DX = 0.0 ! ! A9 A(2,3,16) 110.0189 -DE/DX = 0.0 ! ! A10 A(4,3,15) 108.5225 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.2679 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.3309 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6971 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 115.5454 -DE/DX = 0.0 ! ! A16 A(5,4,6) 119.5345 -DE/DX = 0.0 ! ! A17 A(6,4,11) 119.4704 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.697 -DE/DX = 0.0 ! ! A19 A(4,5,10) 119.5347 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 115.5451 -DE/DX = 0.0 ! ! A22 A(10,5,11) 119.4708 -DE/DX = 0.0 ! ! A23 A(1,6,4) 115.8483 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.3679 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.3467 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.2326 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2215 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.297 -DE/DX = 0.0 ! ! A29 A(5,7,8) 114.6796 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.5226 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2678 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.0188 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3309 -DE/DX = 0.0 ! ! A35 A(2,8,7) 123.6409 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5679 -DE/DX = 0.0 ! ! A37 A(7,8,21) 116.7777 -DE/DX = 0.0 ! ! A38 A(1,9,10) 124.6032 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5042 -DE/DX = 0.0 ! ! A40 A(10,9,22) 115.8926 -DE/DX = 0.0 ! ! A41 A(5,10,9) 115.8483 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.2326 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2215 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.3678 -DE/DX = 0.0 ! ! A45 A(9,10,24) 109.3468 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.297 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.648 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3985 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6481 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3985 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9311 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -1.3684 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 120.4465 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -125.2731 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 178.6217 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -59.5634 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 54.7171 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) -0.0003 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) 179.9898 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) -179.9901 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 19.8598 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -101.7032 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) 143.497 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -161.4844 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) 76.9526 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) -37.8473 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) 178.6202 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) -178.6203 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -18.8101 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -167.4927 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 48.8444 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) 102.791 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) -45.8916 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) 170.4455 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) -142.8471 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) 68.4703 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -75.1926 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0004 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8413 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8421 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0003 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 149.6917 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 27.8048 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -86.3385 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 1.2945 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -120.5924 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 125.2643 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -68.1923 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) 169.9208 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 55.7775 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 138.1671 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) -1.8363 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -3.2886 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) -143.292 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 18.8095 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -102.7918 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 142.8463 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 167.4922 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 45.8909 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -68.471 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -48.8448 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) -170.4461 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 75.192 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -1.2951 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 120.5917 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -125.265 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -149.6923 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -27.8055 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 86.3378 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 68.1918 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) -169.9214 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -55.7781 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -138.1673 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) 1.8362 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 3.2884 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) 143.292 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -19.8596 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 161.4846 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 101.7037 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -76.9522 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -143.4965 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 37.8476 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 1.369 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -120.4459 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 125.2737 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -178.6214 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 59.5637 -DE/DX = 0.0 ! ! 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 49 minutes 31.8 seconds. File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 17:50:57 2013.