Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73906/Gau-31252.inp -scrdir=/home/scan-user-1/run/73906/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31253. 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 6-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3971073.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 2.4378 -0.663 -0.4223 C 0 -2.4994 -0.6655 0.1378 C 0 -1.3006 -1.4672 -0.2295 C 0 -0.009 -0.7588 0.0986 C 0 -0.0088 0.7581 0.1043 C 0 1.2132 -1.502 -0.3644 C 0 -1.3003 1.4692 -0.2181 C 0 -2.4993 0.665 0.1429 C 0 2.438 0.6655 -0.4175 C 0 1.2136 1.5043 -0.3533 C 0 0.0418 -0.0053 1.408 H 0 -0.7839 -0.0079 2.1304 Cl 0 1.5872 -0.0087 2.2948 H 0 3.3791 -1.2209 -0.4793 H 0 -3.4013 -1.2345 0.3847 H 0 -1.3506 -1.696 -1.3172 H 0 -1.3163 -2.4561 0.2774 H 0 1.0446 -1.9429 -1.3725 H 0 1.3782 -2.3717 0.3098 H 0 -1.3503 1.7067 -1.304 H 0 -1.3156 2.4541 0.2967 H 0 -3.4011 1.2322 0.3941 H 0 3.3795 1.2235 -0.4704 H 0 1.045 1.9527 -1.3581 H 0 1.3791 2.3689 0.3276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4856 estimate D2E/DX2 ! ! R2 R(1,9) 1.3285 estimate D2E/DX2 ! ! R3 R(1,14) 1.0957 estimate D2E/DX2 ! ! R4 R(2,3) 1.4882 estimate D2E/DX2 ! ! R5 R(2,8) 1.3305 estimate D2E/DX2 ! ! R6 R(2,15) 1.0946 estimate D2E/DX2 ! ! R7 R(3,4) 1.5092 estimate D2E/DX2 ! ! R8 R(3,16) 1.1126 estimate D2E/DX2 ! ! R9 R(3,17) 1.1114 estimate D2E/DX2 ! ! R10 R(4,5) 1.5169 estimate D2E/DX2 ! ! R11 R(4,6) 1.5035 estimate D2E/DX2 ! ! R12 R(4,11) 1.5116 estimate D2E/DX2 ! ! R13 R(5,7) 1.5092 estimate D2E/DX2 ! ! R14 R(5,10) 1.5035 estimate D2E/DX2 ! ! R15 R(5,11) 1.5116 estimate D2E/DX2 ! ! R16 R(6,18) 1.1131 estimate D2E/DX2 ! ! R17 R(6,19) 1.1127 estimate D2E/DX2 ! ! R18 R(7,8) 1.4882 estimate D2E/DX2 ! ! R19 R(7,20) 1.1127 estimate D2E/DX2 ! ! R20 R(7,21) 1.1114 estimate D2E/DX2 ! ! R21 R(8,22) 1.0946 estimate D2E/DX2 ! ! R22 R(9,10) 1.4856 estimate D2E/DX2 ! ! R23 R(9,23) 1.0957 estimate D2E/DX2 ! ! R24 R(10,24) 1.1132 estimate D2E/DX2 ! ! R25 R(10,25) 1.1129 estimate D2E/DX2 ! ! R26 R(11,12) 1.0971 estimate D2E/DX2 ! ! R27 R(11,13) 1.7818 estimate D2E/DX2 ! ! A1 A(6,1,9) 124.3846 estimate D2E/DX2 ! ! A2 A(6,1,14) 115.0011 estimate D2E/DX2 ! ! A3 A(9,1,14) 120.6125 estimate D2E/DX2 ! ! A4 A(3,2,8) 122.6553 estimate D2E/DX2 ! ! A5 A(3,2,15) 116.0633 estimate D2E/DX2 ! ! A6 A(8,2,15) 121.2665 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.5117 estimate D2E/DX2 ! ! A8 A(2,3,16) 108.4125 estimate D2E/DX2 ! ! A9 A(2,3,17) 110.8176 estimate D2E/DX2 ! ! A10 A(4,3,16) 110.3352 estimate D2E/DX2 ! ! A11 A(4,3,17) 109.305 estimate D2E/DX2 ! ! A12 A(16,3,17) 105.2051 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.0545 estimate D2E/DX2 ! ! A14 A(3,4,6) 113.3736 estimate D2E/DX2 ! ! A15 A(3,4,11) 116.812 estimate D2E/DX2 ! ! A16 A(5,4,6) 119.6937 estimate D2E/DX2 ! ! A17 A(6,4,11) 119.0682 estimate D2E/DX2 ! ! A18 A(4,5,7) 118.0518 estimate D2E/DX2 ! ! A19 A(4,5,10) 119.6877 estimate D2E/DX2 ! ! A20 A(7,5,10) 113.3847 estimate D2E/DX2 ! ! A21 A(7,5,11) 116.7984 estimate D2E/DX2 ! ! A22 A(10,5,11) 119.0734 estimate D2E/DX2 ! ! A23 A(1,6,4) 113.7617 estimate D2E/DX2 ! ! A24 A(1,6,18) 108.2555 estimate D2E/DX2 ! ! A25 A(1,6,19) 110.0475 estimate D2E/DX2 ! ! A26 A(4,6,18) 110.5825 estimate D2E/DX2 ! ! A27 A(4,6,19) 108.6817 estimate D2E/DX2 ! ! A28 A(18,6,19) 105.1654 estimate D2E/DX2 ! ! A29 A(5,7,8) 112.5217 estimate D2E/DX2 ! ! A30 A(5,7,20) 110.3352 estimate D2E/DX2 ! ! A31 A(5,7,21) 109.2916 estimate D2E/DX2 ! ! A32 A(8,7,20) 108.4139 estimate D2E/DX2 ! ! A33 A(8,7,21) 110.8193 estimate D2E/DX2 ! ! A34 A(20,7,21) 105.2047 estimate D2E/DX2 ! ! A35 A(2,8,7) 122.651 estimate D2E/DX2 ! ! A36 A(2,8,22) 121.2661 estimate D2E/DX2 ! ! A37 A(7,8,22) 116.0681 estimate D2E/DX2 ! ! A38 A(1,9,10) 124.3792 estimate D2E/DX2 ! ! A39 A(1,9,23) 120.6112 estimate D2E/DX2 ! ! A40 A(10,9,23) 115.0081 estimate D2E/DX2 ! ! A41 A(5,10,9) 113.7678 estimate D2E/DX2 ! ! A42 A(5,10,24) 110.5799 estimate D2E/DX2 ! ! A43 A(5,10,25) 108.6795 estimate D2E/DX2 ! ! A44 A(9,10,24) 108.2566 estimate D2E/DX2 ! ! A45 A(9,10,25) 110.0314 estimate D2E/DX2 ! ! A46 A(24,10,25) 105.1797 estimate D2E/DX2 ! ! A47 A(4,11,12) 122.9503 estimate D2E/DX2 ! ! A48 A(4,11,13) 117.3443 estimate D2E/DX2 ! ! A49 A(5,11,12) 122.9492 estimate D2E/DX2 ! ! A50 A(5,11,13) 117.3387 estimate D2E/DX2 ! ! A51 A(12,11,13) 108.9686 estimate D2E/DX2 ! ! D1 D(9,1,6,4) -16.8555 estimate D2E/DX2 ! ! D2 D(9,1,6,18) 106.4907 estimate D2E/DX2 ! ! D3 D(9,1,6,19) -139.0777 estimate D2E/DX2 ! ! D4 D(14,1,6,4) 163.6136 estimate D2E/DX2 ! ! D5 D(14,1,6,18) -73.0402 estimate D2E/DX2 ! ! D6 D(14,1,6,19) 41.3913 estimate D2E/DX2 ! ! D7 D(6,1,9,10) 0.011 estimate D2E/DX2 ! ! D8 D(6,1,9,23) -179.5103 estimate D2E/DX2 ! ! D9 D(14,1,9,10) 179.517 estimate D2E/DX2 ! ! D10 D(14,1,9,23) -0.0042 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 29.5108 estimate D2E/DX2 ! ! D12 D(8,2,3,16) -92.7953 estimate D2E/DX2 ! ! D13 D(8,2,3,17) 152.2245 estimate D2E/DX2 ! ! D14 D(15,2,3,4) -151.8783 estimate D2E/DX2 ! ! D15 D(15,2,3,16) 85.8156 estimate D2E/DX2 ! ! D16 D(15,2,3,17) -29.1646 estimate D2E/DX2 ! ! D17 D(3,2,8,7) -0.0074 estimate D2E/DX2 ! ! D18 D(3,2,8,22) 178.5371 estimate D2E/DX2 ! ! D19 D(15,2,8,7) -178.5475 estimate D2E/DX2 ! ! D20 D(15,2,8,22) -0.003 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -28.0357 estimate D2E/DX2 ! ! D22 D(2,3,4,6) -175.3691 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 40.3912 estimate D2E/DX2 ! ! D24 D(16,3,4,5) 93.1783 estimate D2E/DX2 ! ! D25 D(16,3,4,6) -54.1551 estimate D2E/DX2 ! ! D26 D(16,3,4,11) 161.6051 estimate D2E/DX2 ! ! D27 D(17,3,4,5) -151.5955 estimate D2E/DX2 ! ! D28 D(17,3,4,6) 61.0711 estimate D2E/DX2 ! ! D29 D(17,3,4,11) -83.1687 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 0.0162 estimate D2E/DX2 ! ! D31 D(3,4,5,10) -145.2172 estimate D2E/DX2 ! ! D32 D(6,4,5,7) 145.2414 estimate D2E/DX2 ! ! D33 D(6,4,5,10) 0.008 estimate D2E/DX2 ! ! D34 D(3,4,6,1) 162.7279 estimate D2E/DX2 ! ! D35 D(3,4,6,18) 40.6592 estimate D2E/DX2 ! ! D36 D(3,4,6,19) -74.2992 estimate D2E/DX2 ! ! D37 D(5,4,6,1) 15.9806 estimate D2E/DX2 ! ! D38 D(5,4,6,18) -106.088 estimate D2E/DX2 ! ! D39 D(5,4,6,19) 138.9535 estimate D2E/DX2 ! ! D40 D(11,4,6,1) -53.9082 estimate D2E/DX2 ! ! D41 D(11,4,6,18) -175.9768 estimate D2E/DX2 ! ! D42 D(11,4,6,19) 69.0647 estimate D2E/DX2 ! ! D43 D(3,4,11,12) 3.6596 estimate D2E/DX2 ! ! D44 D(3,4,11,13) 144.1276 estimate D2E/DX2 ! ! D45 D(6,4,11,12) -138.4797 estimate D2E/DX2 ! ! D46 D(6,4,11,13) 1.9883 estimate D2E/DX2 ! ! D47 D(4,5,7,8) 28.0119 estimate D2E/DX2 ! ! D48 D(4,5,7,20) -93.2107 estimate D2E/DX2 ! ! D49 D(4,5,7,21) 151.5712 estimate D2E/DX2 ! ! D50 D(10,5,7,8) 175.3476 estimate D2E/DX2 ! ! D51 D(10,5,7,20) 54.125 estimate D2E/DX2 ! ! D52 D(10,5,7,21) -61.0931 estimate D2E/DX2 ! ! D53 D(11,5,7,8) -40.4063 estimate D2E/DX2 ! ! D54 D(11,5,7,20) -161.6289 estimate D2E/DX2 ! ! D55 D(11,5,7,21) 83.153 estimate D2E/DX2 ! ! D56 D(4,5,10,9) -15.9892 estimate D2E/DX2 ! ! D57 D(4,5,10,24) 106.0832 estimate D2E/DX2 ! ! D58 D(4,5,10,25) -138.9438 estimate D2E/DX2 ! ! D59 D(7,5,10,9) -162.7401 estimate D2E/DX2 ! ! D60 D(7,5,10,24) -40.6677 estimate D2E/DX2 ! ! D61 D(7,5,10,25) 74.3053 estimate D2E/DX2 ! ! D62 D(11,5,10,9) 53.8967 estimate D2E/DX2 ! ! D63 D(11,5,10,24) 175.9692 estimate D2E/DX2 ! ! D64 D(11,5,10,25) -69.0579 estimate D2E/DX2 ! ! D65 D(7,5,11,12) -3.6595 estimate D2E/DX2 ! ! D66 D(7,5,11,13) -144.1164 estimate D2E/DX2 ! ! D67 D(10,5,11,12) 138.4881 estimate D2E/DX2 ! ! D68 D(10,5,11,13) -1.9688 estimate D2E/DX2 ! ! D69 D(5,7,8,2) -29.4956 estimate D2E/DX2 ! ! D70 D(5,7,8,22) 151.8895 estimate D2E/DX2 ! ! D71 D(20,7,8,2) 92.8182 estimate D2E/DX2 ! ! D72 D(20,7,8,22) -85.7968 estimate D2E/DX2 ! ! D73 D(21,7,8,2) -152.2004 estimate D2E/DX2 ! ! D74 D(21,7,8,22) 29.1847 estimate D2E/DX2 ! ! D75 D(1,9,10,5) 16.8452 estimate D2E/DX2 ! ! D76 D(1,9,10,24) -106.5025 estimate D2E/DX2 ! ! D77 D(1,9,10,25) 139.0567 estimate D2E/DX2 ! ! D78 D(23,9,10,5) -163.6094 estimate D2E/DX2 ! ! D79 D(23,9,10,24) 73.0428 estimate D2E/DX2 ! ! D80 D(23,9,10,25) -41.3979 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 2.437800 -0.663000 -0.422300 2 6 0 -2.499400 -0.665500 0.137800 3 6 0 -1.300600 -1.467200 -0.229500 4 6 0 -0.009000 -0.758800 0.098600 5 6 0 -0.008800 0.758100 0.104300 6 6 0 1.213200 -1.502000 -0.364400 7 6 0 -1.300300 1.469200 -0.218100 8 6 0 -2.499300 0.665000 0.142900 9 6 0 2.438000 0.665500 -0.417500 10 6 0 1.213600 1.504300 -0.353300 11 6 0 0.041800 -0.005300 1.408000 12 1 0 -0.783900 -0.007900 2.130400 13 17 0 1.587200 -0.008700 2.294800 14 1 0 3.379100 -1.220900 -0.479300 15 1 0 -3.401300 -1.234500 0.384700 16 1 0 -1.350600 -1.696000 -1.317200 17 1 0 -1.316300 -2.456100 0.277400 18 1 0 1.044600 -1.942900 -1.372500 19 1 0 1.378200 -2.371700 0.309800 20 1 0 -1.350300 1.706700 -1.304000 21 1 0 -1.315600 2.454100 0.296700 22 1 0 -3.401100 1.232200 0.394100 23 1 0 3.379500 1.223500 -0.470400 24 1 0 1.045000 1.952700 -1.358100 25 1 0 1.379100 2.368900 0.327600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.968869 0.000000 3 C 3.828778 1.488205 0.000000 4 C 2.503467 2.492455 1.509209 0.000000 5 C 2.877965 2.868945 2.594635 1.516911 0.000000 6 C 1.485570 3.838663 2.517658 1.503492 2.611707 7 C 4.308290 2.474156 2.936422 2.594559 1.509164 8 C 5.143733 1.330510 2.474235 2.868931 2.492538 9 C 1.328509 5.143718 4.308234 2.877985 2.503534 10 C 2.490104 4.328462 3.894399 2.611625 1.503487 11 C 3.085998 2.916671 2.573052 1.511579 1.511613 12 H 4.162305 2.710320 2.822351 2.300550 2.300569 13 Cl 2.921346 4.667369 4.103499 2.816700 2.816645 14 H 1.095695 5.936838 4.692830 3.467957 3.966724 15 H 5.922242 1.094598 2.200984 3.437418 3.944380 16 H 4.027395 2.121013 1.112628 2.163960 3.137467 17 H 4.218774 2.150689 1.111358 2.149844 3.474277 18 H 2.117081 4.058657 2.651924 2.162476 3.253612 19 H 2.139715 4.239868 2.878356 2.137844 3.429526 20 H 4.554402 3.004422 3.351218 3.137684 2.163972 21 H 4.931661 3.340439 3.956476 3.474072 2.149688 22 H 6.192822 2.116605 3.476742 3.944331 3.437507 23 H 2.109027 6.204812 5.403817 3.966763 3.468062 24 H 3.107652 4.653543 4.297824 3.253479 2.162447 25 H 3.297819 4.928120 4.712411 3.429544 2.137944 6 7 8 9 10 6 C 0.000000 7 C 3.894498 0.000000 8 C 4.328498 1.488173 0.000000 9 C 2.490183 3.828914 4.969002 0.000000 10 C 3.006321 2.517778 3.838784 1.485551 0.000000 11 C 2.598786 2.572855 2.916671 3.086130 2.598882 12 H 3.527715 2.822046 2.710267 4.162439 3.527821 13 Cl 3.072648 4.103232 4.667336 2.921468 3.072650 14 H 2.187085 5.403855 6.204783 2.109027 3.483099 15 H 4.682555 3.476717 2.116642 6.192814 5.416915 16 H 2.741995 3.350976 3.004284 4.554079 4.212617 17 H 2.778594 3.956483 3.340486 4.931738 4.741618 18 H 1.113142 4.298095 4.653687 3.107626 3.598683 19 H 1.112721 4.712277 4.927921 3.297988 3.935755 20 H 4.213091 1.112693 2.121052 4.027555 2.741966 21 H 4.741583 1.111432 2.150739 4.218849 2.778754 22 H 5.416912 2.200981 1.094560 5.922409 4.682745 23 H 3.483166 4.693032 5.937032 1.095712 2.187163 24 H 3.598706 2.652132 4.058723 2.117088 1.113154 25 H 3.935766 2.878616 4.240209 2.139630 1.112901 11 12 13 14 15 11 C 0.000000 12 H 1.097109 0.000000 13 Cl 1.781765 2.376793 0.000000 14 H 4.022084 5.060877 3.517949 0.000000 15 H 3.796447 3.376803 5.480529 6.835240 0.000000 16 H 3.496278 3.880306 4.952191 4.826786 2.704592 17 H 3.021442 3.116206 4.299998 4.913766 2.418893 18 H 3.534272 4.399767 4.181463 2.601726 4.832764 19 H 2.931187 3.684672 3.093166 2.439389 4.913497 20 H 3.496259 3.880176 4.952057 5.623006 3.963454 21 H 3.020955 3.115542 4.299306 6.012321 4.238356 22 H 3.796440 3.376732 5.480477 7.263032 2.466718 23 H 4.022260 5.061068 3.518094 2.444416 7.263072 24 H 3.534329 4.399825 4.181477 4.036341 5.741531 25 H 2.931290 3.684811 3.092921 4.187810 5.986650 16 17 18 19 20 16 H 0.000000 17 H 1.766827 0.000000 18 H 2.408527 2.925644 0.000000 19 H 3.248084 2.696016 1.767849 0.000000 20 H 3.402726 4.453188 4.365755 5.165502 0.000000 21 H 4.453002 4.910238 5.262165 5.526760 1.766933 22 H 3.963263 4.238345 5.741636 5.986394 2.704529 23 H 5.622668 6.012420 4.036289 4.188004 4.826943 24 H 4.365041 5.261950 3.895627 4.646864 2.408507 25 H 5.165273 5.527054 4.646918 4.740634 3.248115 21 22 23 24 25 21 H 0.000000 22 H 2.419057 0.000000 23 H 4.913938 6.835494 0.000000 24 H 2.926123 4.832922 2.601852 0.000000 25 H 2.696224 4.913942 2.439333 1.768171 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 -2.037448 0.664959 -1.125852 2 6 0 2.753003 0.665133 0.193708 3 6 0 1.625182 1.468387 -0.351779 4 6 0 0.298798 0.758557 -0.231123 5 6 0 0.298756 -0.758353 -0.231974 6 6 0 -0.837247 1.503723 -0.875031 7 6 0 1.625130 -1.468035 -0.353051 8 6 0 2.753025 -0.665377 0.193073 9 6 0 -2.037480 -0.663549 -1.126790 10 6 0 -0.837304 -1.502596 -0.876912 11 6 0 0.045916 -0.000577 1.051311 12 1 0 0.749496 -0.001074 1.893109 13 17 0 -1.618389 -0.001024 1.687530 14 1 0 -2.958879 1.223083 -1.325875 15 1 0 3.605267 1.233080 0.580007 16 1 0 1.843226 1.701871 -1.417557 17 1 0 1.561345 2.455094 0.155616 18 1 0 -0.514539 1.948965 -1.842866 19 1 0 -1.105478 2.370508 -0.230915 20 1 0 1.843214 -1.700855 -1.419034 21 1 0 1.561025 -2.455143 0.153693 22 1 0 3.605302 -1.233638 0.578772 23 1 0 -2.958979 -1.221333 -1.327540 24 1 0 -0.514498 -1.946661 -1.845269 25 1 0 -1.105878 -2.370124 -0.233630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3699477 0.7230625 0.7221568 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 825.2557994925 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) = -887.138291322 A.U. after 14 cycles Convg = 0.2847D-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 -10.23670 -10.20424 -10.20400 -10.19395 Alpha occ. eigenvalues -- -10.19394 -10.18931 -10.18929 -10.18622 -10.18532 Alpha occ. eigenvalues -- -10.17340 -10.17249 -9.43654 -7.20045 -7.19087 Alpha occ. eigenvalues -- -7.19032 -0.91457 -0.82471 -0.80273 -0.77753 Alpha occ. eigenvalues -- -0.76651 -0.71853 -0.67237 -0.64184 -0.58750 Alpha occ. eigenvalues -- -0.56496 -0.50762 -0.50738 -0.48002 -0.47677 Alpha occ. eigenvalues -- -0.46875 -0.44162 -0.44057 -0.42267 -0.39928 Alpha occ. eigenvalues -- -0.39149 -0.38614 -0.37859 -0.37329 -0.36116 Alpha occ. eigenvalues -- -0.35708 -0.33190 -0.30345 -0.29693 -0.27656 Alpha occ. eigenvalues -- -0.25604 -0.24315 -0.21719 Alpha virt. eigenvalues -- 0.01409 0.03714 0.04429 0.08320 0.10247 Alpha virt. eigenvalues -- 0.10820 0.11899 0.12248 0.13100 0.15884 Alpha virt. eigenvalues -- 0.16072 0.16363 0.17313 0.18779 0.18818 Alpha virt. eigenvalues -- 0.20544 0.20587 0.21450 0.22984 0.23830 Alpha virt. eigenvalues -- 0.25813 0.27249 0.28252 0.28535 0.31149 Alpha virt. eigenvalues -- 0.32304 0.40372 0.42432 0.43787 0.44539 Alpha virt. eigenvalues -- 0.48346 0.48577 0.48710 0.50364 0.50828 Alpha virt. eigenvalues -- 0.51794 0.52636 0.55051 0.56779 0.57498 Alpha virt. eigenvalues -- 0.58304 0.59863 0.60786 0.60906 0.62250 Alpha virt. eigenvalues -- 0.64364 0.66622 0.66868 0.68307 0.68527 Alpha virt. eigenvalues -- 0.68822 0.70348 0.70904 0.73546 0.73859 Alpha virt. eigenvalues -- 0.77958 0.79399 0.80137 0.81484 0.83318 Alpha virt. eigenvalues -- 0.83861 0.84313 0.85635 0.86438 0.86756 Alpha virt. eigenvalues -- 0.87544 0.89015 0.90277 0.90322 0.91367 Alpha virt. eigenvalues -- 0.91982 0.92351 0.94609 0.94941 0.97199 Alpha virt. eigenvalues -- 0.98229 1.00522 1.01247 1.04632 1.08677 Alpha virt. eigenvalues -- 1.10368 1.12049 1.12572 1.15079 1.16120 Alpha virt. eigenvalues -- 1.19095 1.21040 1.26784 1.32060 1.34777 Alpha virt. eigenvalues -- 1.35959 1.37642 1.39673 1.42564 1.46104 Alpha virt. eigenvalues -- 1.47833 1.53364 1.58302 1.65877 1.69618 Alpha virt. eigenvalues -- 1.70253 1.73697 1.74032 1.75952 1.78241 Alpha virt. eigenvalues -- 1.78255 1.80783 1.82390 1.83711 1.86014 Alpha virt. eigenvalues -- 1.86914 1.87976 1.89762 1.89869 1.91539 Alpha virt. eigenvalues -- 1.93270 1.94106 1.97711 1.97888 2.00214 Alpha virt. eigenvalues -- 2.02028 2.03963 2.04925 2.07744 2.09364 Alpha virt. eigenvalues -- 2.11479 2.16729 2.16867 2.18208 2.18438 Alpha virt. eigenvalues -- 2.20287 2.22776 2.23438 2.23870 2.26151 Alpha virt. eigenvalues -- 2.29779 2.32858 2.33125 2.36148 2.39476 Alpha virt. eigenvalues -- 2.40392 2.40809 2.43054 2.44586 2.45678 Alpha virt. eigenvalues -- 2.47491 2.48893 2.49587 2.51383 2.52910 Alpha virt. eigenvalues -- 2.55709 2.56983 2.57922 2.59039 2.63567 Alpha virt. eigenvalues -- 2.64699 2.65514 2.65710 2.68970 2.69992 Alpha virt. eigenvalues -- 2.72115 2.78338 2.78464 2.78630 2.79266 Alpha virt. eigenvalues -- 2.79941 2.84806 2.85566 2.90400 2.93309 Alpha virt. eigenvalues -- 2.93865 2.96513 3.01096 3.09921 3.17307 Alpha virt. eigenvalues -- 3.22073 3.23338 3.26094 3.27358 3.28145 Alpha virt. eigenvalues -- 3.30232 3.32497 3.37403 3.40615 3.42423 Alpha virt. eigenvalues -- 3.45791 3.46067 3.63302 3.64988 4.15688 Alpha virt. eigenvalues -- 4.25202 4.33415 4.36800 4.37386 4.42641 Alpha virt. eigenvalues -- 4.49196 4.52325 4.55065 4.70331 4.72071 Alpha virt. eigenvalues -- 4.91156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836667 -0.000157 0.003895 -0.031064 -0.009269 0.372742 2 C -0.000157 4.856352 0.373797 -0.032987 -0.017769 0.004066 3 C 0.003895 0.373797 4.940058 0.375542 -0.033480 -0.034629 4 C -0.031064 -0.032987 0.375542 5.036359 0.348194 0.384451 5 C -0.009269 -0.017769 -0.033480 0.348194 5.036353 -0.034503 6 C 0.372742 0.004066 -0.034629 0.384451 -0.034503 4.945544 7 C 0.000564 -0.049647 -0.024474 -0.033489 0.375548 0.002181 8 C -0.000018 0.690604 -0.049644 -0.017762 -0.032973 0.000707 9 C 0.712927 -0.000018 0.000564 -0.009270 -0.031068 -0.046878 10 C -0.046879 0.000707 0.002180 -0.034505 0.384462 -0.028267 11 C -0.008318 -0.005008 -0.033794 0.168366 0.168375 -0.032519 12 H -0.000193 0.006899 -0.006810 -0.025687 -0.025679 0.001225 13 Cl -0.024035 0.000201 0.002743 -0.052663 -0.052673 -0.007576 14 H 0.369107 0.000002 -0.000158 0.004356 0.000091 -0.051058 15 H 0.000002 0.371086 -0.048658 0.004020 0.000069 -0.000169 16 H 0.000078 -0.037161 0.368968 -0.032284 -0.005769 -0.008292 17 H 0.000015 -0.030802 0.367060 -0.036605 0.006133 -0.002625 18 H -0.036208 0.000276 -0.006605 -0.036757 -0.002461 0.372218 19 H -0.032931 -0.000105 -0.002990 -0.033035 0.005227 0.361977 20 H -0.000013 -0.006916 0.002328 -0.005765 -0.032299 0.000256 21 H -0.000013 0.003948 0.000207 0.006136 -0.036620 -0.000119 22 H 0.000000 -0.038426 0.005942 0.000069 0.004019 0.000006 23 H -0.035751 0.000000 0.000004 0.000091 0.004355 0.006356 24 H -0.003239 -0.000020 0.000145 -0.002460 -0.036754 0.001301 25 H 0.001897 -0.000013 -0.000146 0.005227 -0.033050 0.000415 7 8 9 10 11 12 1 C 0.000564 -0.000018 0.712927 -0.046879 -0.008318 -0.000193 2 C -0.049647 0.690604 -0.000018 0.000707 -0.005008 0.006899 3 C -0.024474 -0.049644 0.000564 0.002180 -0.033794 -0.006810 4 C -0.033489 -0.017762 -0.009270 -0.034505 0.168366 -0.025687 5 C 0.375548 -0.032973 -0.031068 0.384462 0.168375 -0.025679 6 C 0.002181 0.000707 -0.046878 -0.028267 -0.032519 0.001225 7 C 4.940071 0.373807 0.003894 -0.034626 -0.033793 -0.006814 8 C 0.373807 4.856296 -0.000157 0.004065 -0.005015 0.006902 9 C 0.003894 -0.000157 4.836691 0.372738 -0.008320 -0.000193 10 C -0.034626 0.004065 0.372738 4.945555 -0.032511 0.001224 11 C -0.033793 -0.005015 -0.008320 -0.032511 5.441875 0.387545 12 H -0.006814 0.006902 -0.000193 0.001224 0.387545 0.551863 13 Cl 0.002744 0.000201 -0.024043 -0.007576 0.244199 -0.046183 14 H 0.000004 0.000000 -0.035757 0.006358 0.000251 0.000007 15 H 0.005944 -0.038425 0.000000 0.000006 0.000337 -0.000161 16 H 0.002330 -0.006922 -0.000013 0.000256 0.007000 0.000171 17 H 0.000206 0.003950 -0.000013 -0.000119 -0.008628 0.000938 18 H 0.000145 -0.000020 -0.003242 0.001301 0.006050 -0.000067 19 H -0.000146 -0.000013 0.001899 0.000415 -0.012149 0.000417 20 H 0.368952 -0.037162 0.000079 -0.008292 0.007001 0.000171 21 H 0.367049 -0.030804 0.000014 -0.002624 -0.008638 0.000939 22 H -0.048654 0.371100 0.000002 -0.000169 0.000336 -0.000160 23 H -0.000158 0.000002 0.369115 -0.051051 0.000251 0.000007 24 H -0.006606 0.000275 -0.036208 0.372201 0.006049 -0.000066 25 H -0.002988 -0.000105 -0.032956 0.361965 -0.012149 0.000417 13 14 15 16 17 18 1 C -0.024035 0.369107 0.000002 0.000078 0.000015 -0.036208 2 C 0.000201 0.000002 0.371086 -0.037161 -0.030802 0.000276 3 C 0.002743 -0.000158 -0.048658 0.368968 0.367060 -0.006605 4 C -0.052663 0.004356 0.004020 -0.032284 -0.036605 -0.036757 5 C -0.052673 0.000091 0.000069 -0.005769 0.006133 -0.002461 6 C -0.007576 -0.051058 -0.000169 -0.008292 -0.002625 0.372218 7 C 0.002744 0.000004 0.005944 0.002330 0.000206 0.000145 8 C 0.000201 0.000000 -0.038425 -0.006922 0.003950 -0.000020 9 C -0.024043 -0.035757 0.000000 -0.000013 -0.000013 -0.003242 10 C -0.007576 0.006358 0.000006 0.000256 -0.000119 0.001301 11 C 0.244199 0.000251 0.000337 0.007000 -0.008628 0.006050 12 H -0.046183 0.000007 -0.000161 0.000171 0.000938 -0.000067 13 Cl 17.008706 0.000375 0.000004 -0.000134 0.000264 0.000168 14 H 0.000375 0.645306 0.000000 -0.000004 0.000003 0.001167 15 H 0.000004 0.000000 0.637143 0.002864 -0.006277 -0.000002 16 H -0.000134 -0.000004 0.002864 0.634264 -0.043004 0.006631 17 H 0.000264 0.000003 -0.006277 -0.043004 0.645142 -0.000891 18 H 0.000168 0.001167 -0.000002 0.006631 -0.000891 0.634332 19 H 0.005531 -0.004330 0.000004 -0.000509 0.003976 -0.042705 20 H -0.000134 0.000000 -0.000175 0.000690 -0.000079 -0.000017 21 H 0.000264 0.000000 -0.000147 -0.000080 0.000030 -0.000003 22 H 0.000004 0.000000 -0.009243 -0.000175 -0.000147 0.000000 23 H 0.000374 -0.010157 0.000000 0.000000 0.000000 -0.000163 24 H 0.000167 -0.000163 0.000000 -0.000017 -0.000003 0.000195 25 H 0.005534 -0.000141 0.000000 -0.000003 0.000005 -0.000046 19 20 21 22 23 24 1 C -0.032931 -0.000013 -0.000013 0.000000 -0.035751 -0.003239 2 C -0.000105 -0.006916 0.003948 -0.038426 0.000000 -0.000020 3 C -0.002990 0.002328 0.000207 0.005942 0.000004 0.000145 4 C -0.033035 -0.005765 0.006136 0.000069 0.000091 -0.002460 5 C 0.005227 -0.032299 -0.036620 0.004019 0.004355 -0.036754 6 C 0.361977 0.000256 -0.000119 0.000006 0.006356 0.001301 7 C -0.000146 0.368952 0.367049 -0.048654 -0.000158 -0.006606 8 C -0.000013 -0.037162 -0.030804 0.371100 0.000002 0.000275 9 C 0.001899 0.000079 0.000014 0.000002 0.369115 -0.036208 10 C 0.000415 -0.008292 -0.002624 -0.000169 -0.051051 0.372201 11 C -0.012149 0.007001 -0.008638 0.000336 0.000251 0.006049 12 H 0.000417 0.000171 0.000939 -0.000160 0.000007 -0.000066 13 Cl 0.005531 -0.000134 0.000264 0.000004 0.000374 0.000167 14 H -0.004330 0.000000 0.000000 0.000000 -0.010157 -0.000163 15 H 0.000004 -0.000175 -0.000147 -0.009243 0.000000 0.000000 16 H -0.000509 0.000690 -0.000080 -0.000175 0.000000 -0.000017 17 H 0.003976 -0.000079 0.000030 -0.000147 0.000000 -0.000003 18 H -0.042705 -0.000017 -0.000003 0.000000 -0.000163 0.000195 19 H 0.639396 -0.000003 0.000005 0.000000 -0.000141 -0.000046 20 H -0.000003 0.634301 -0.042993 0.002862 -0.000004 0.006634 21 H 0.000005 -0.042993 0.645163 -0.006274 0.000003 -0.000890 22 H 0.000000 0.002862 -0.006274 0.637114 0.000000 -0.000002 23 H -0.000141 -0.000004 0.000003 0.000000 0.645274 0.001166 24 H -0.000046 0.006634 -0.000890 -0.000002 0.001166 0.634306 25 H 0.000059 -0.000509 0.003976 0.000004 -0.004331 -0.042673 25 1 C 0.001897 2 C -0.000013 3 C -0.000146 4 C 0.005227 5 C -0.033050 6 C 0.000415 7 C -0.002988 8 C -0.000105 9 C -0.032956 10 C 0.361965 11 C -0.012149 12 H 0.000417 13 Cl 0.005534 14 H -0.000141 15 H 0.000000 16 H -0.000003 17 H 0.000005 18 H -0.000046 19 H 0.000059 20 H -0.000509 21 H 0.003976 22 H 0.000004 23 H -0.004331 24 H -0.042673 25 H 0.639441 Mulliken atomic charges: 1 1 C -0.069803 2 C -0.088911 3 C -0.202042 4 C 0.051523 5 C 0.051539 6 C -0.206809 7 C -0.202044 8 C -0.088890 9 C -0.069786 10 C -0.206811 11 C -0.236791 12 H 0.153289 13 Cl -0.056460 14 H 0.074741 15 H 0.081779 16 H 0.111114 17 H 0.101474 18 H 0.106703 19 H 0.110199 20 H 0.111088 21 H 0.101472 22 H 0.081794 23 H 0.074758 24 H 0.106706 25 H 0.110169 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004938 2 C -0.007132 3 C 0.010546 4 C 0.051523 5 C 0.051539 6 C 0.010093 7 C 0.010516 8 C -0.007097 9 C 0.004972 10 C 0.010064 11 C -0.083502 13 Cl -0.056460 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1956.0709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7397 Y= 0.0011 Z= -1.3699 Tot= 2.2143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0471 YY= -73.9931 ZZ= -81.2083 XY= -0.0015 XZ= 3.3419 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2976 YY= 3.7564 ZZ= -3.4588 XY= -0.0015 XZ= 3.3419 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1262 YYY= 0.0095 ZZZ= 3.9996 XYY= -0.4068 XXY= -0.0020 XXZ= 2.2704 XZZ= 4.4650 YZZ= -0.0040 YYZ= -0.7512 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.0637 YYYY= -621.2510 ZZZZ= -569.0257 XXXY= -0.0043 XXXZ= 12.8786 YYYX= -0.0020 YYYZ= -0.0106 ZZZX= -13.4633 ZZZY= 0.0101 XXYY= -329.0411 XXZZ= -344.9040 YYZZ= -194.6179 XXYZ= 0.0129 YYXZ= 2.5328 ZZXY= 0.0117 N-N= 8.252557994925D+02 E-N=-3.732292640529D+03 KE= 8.817804115589D+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 0.017176628 -0.004854561 -0.010649986 2 6 -0.015765596 -0.007458771 0.002302172 3 6 -0.003677399 -0.013298373 -0.002646851 4 6 -0.005154352 0.000020795 -0.002878928 5 6 -0.005150803 -0.000070766 -0.002860483 6 6 0.004249242 -0.013993911 -0.000010596 7 6 -0.003657288 0.013420511 -0.002586197 8 6 -0.015729872 0.007404422 0.002364692 9 6 0.017167234 0.004888876 -0.010601518 10 6 0.004267077 0.014096004 0.000163672 11 6 0.007402575 -0.000003626 0.003656345 12 1 0.003908873 0.000042503 -0.010894766 13 17 -0.003388476 -0.000102856 0.025933144 14 1 -0.002474742 0.005329332 -0.000093028 15 1 0.001522309 0.005328131 -0.000660926 16 1 0.003344674 0.001153056 0.006100911 17 1 -0.000546707 0.006468659 -0.003104309 18 1 -0.002381722 0.003260144 0.007167971 19 1 -0.000244060 0.005264659 -0.004930369 20 1 0.003341159 -0.001207382 0.006125719 21 1 -0.000565262 -0.006472458 -0.003182268 22 1 0.001508581 -0.005305538 -0.000692499 23 1 -0.002494436 -0.005326733 -0.000133426 24 1 -0.002378046 -0.003298174 0.007163472 25 1 -0.000279591 -0.005283944 -0.005051951 ------------------------------------------------------------------- Cartesian Forces: Max 0.025933144 RMS 0.007156167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017507922 RMS 0.006202269 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 0.00917 0.01084 0.01237 0.01571 Eigenvalues --- 0.01595 0.01868 0.01914 0.02023 0.02102 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 0.09913 0.10116 0.10234 Eigenvalues --- 0.11211 0.11340 0.14783 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.17666 0.18091 0.19005 Eigenvalues --- 0.21678 0.21687 0.22009 0.23115 0.27607 Eigenvalues --- 0.29460 0.29815 0.30471 0.31000 0.31574 Eigenvalues --- 0.32268 0.32270 0.32295 0.32314 0.32317 Eigenvalues --- 0.32323 0.32410 0.32449 0.32457 0.33113 Eigenvalues --- 0.33172 0.33421 0.34004 0.34161 0.34163 Eigenvalues --- 0.34287 0.34291 0.56173 0.56939 RFO step: Lambda=-3.44515718D-02 EMin= 8.61517718D-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)= 0.09589682 RMS(Int)= 0.00587254 Iteration 2 RMS(Cart)= 0.00624686 RMS(Int)= 0.00080320 Iteration 3 RMS(Cart)= 0.00003485 RMS(Int)= 0.00080291 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80732 0.01673 0.00000 0.03701 0.03703 2.84435 R2 2.51052 0.00696 0.00000 0.00426 0.00430 2.51482 R3 2.07056 -0.00483 0.00000 -0.01237 -0.01237 2.05820 R4 2.81230 0.01264 0.00000 0.03579 0.03546 2.84776 R5 2.51430 0.00356 0.00000 0.00874 0.00812 2.52242 R6 2.06849 -0.00417 0.00000 -0.01064 -0.01064 2.05785 R7 2.85199 0.01450 0.00000 0.03720 0.03748 2.88947 R8 2.10256 -0.00635 0.00000 -0.01708 -0.01708 2.08549 R9 2.10016 -0.00717 0.00000 -0.01920 -0.01920 2.08096 R10 2.86655 -0.00033 0.00000 0.00594 0.00365 2.87019 R11 2.84119 0.01490 0.00000 0.04601 0.04599 2.88718 R12 2.85647 0.00953 0.00000 0.02587 0.02730 2.88377 R13 2.85191 0.01452 0.00000 0.03727 0.03755 2.88946 R14 2.84118 0.01489 0.00000 0.04599 0.04597 2.88715 R15 2.85653 0.00953 0.00000 0.02586 0.02729 2.88383 R16 2.10353 -0.00742 0.00000 -0.02000 -0.02000 2.08354 R17 2.10274 -0.00714 0.00000 -0.01920 -0.01920 2.08354 R18 2.81224 0.01265 0.00000 0.03582 0.03549 2.84773 R19 2.10268 -0.00638 0.00000 -0.01717 -0.01717 2.08551 R20 2.10030 -0.00720 0.00000 -0.01930 -0.01930 2.08100 R21 2.06842 -0.00415 0.00000 -0.01058 -0.01058 2.05783 R22 2.80728 0.01675 0.00000 0.03705 0.03707 2.84436 R23 2.07060 -0.00485 0.00000 -0.01240 -0.01240 2.05819 R24 2.10356 -0.00744 0.00000 -0.02003 -0.02003 2.08352 R25 2.10308 -0.00724 0.00000 -0.01948 -0.01948 2.08360 R26 2.07324 -0.01011 0.00000 -0.02598 -0.02598 2.04726 R27 3.36705 0.00997 0.00000 0.03087 0.03087 3.39792 A1 2.17092 -0.00349 0.00000 -0.01335 -0.01396 2.15696 A2 2.00715 0.00519 0.00000 0.02375 0.02401 2.03116 A3 2.10509 -0.00170 0.00000 -0.01030 -0.01004 2.09504 A4 2.14074 -0.00416 0.00000 -0.00955 -0.01003 2.13071 A5 2.02569 0.00590 0.00000 0.02365 0.02389 2.04957 A6 2.11650 -0.00174 0.00000 -0.01410 -0.01386 2.10264 A7 1.96370 0.00823 0.00000 0.02627 0.02678 1.99048 A8 1.89216 -0.00090 0.00000 0.00021 0.00027 1.89242 A9 1.93413 -0.00275 0.00000 -0.00236 -0.00272 1.93141 A10 1.92571 -0.00508 0.00000 -0.02790 -0.02797 1.89774 A11 1.90773 -0.00132 0.00000 0.00228 0.00187 1.90961 A12 1.83617 0.00125 0.00000 -0.00082 -0.00083 1.83535 A13 2.06044 -0.00314 0.00000 -0.00771 -0.00797 2.05247 A14 1.97874 0.00264 0.00000 -0.00119 -0.00178 1.97697 A15 2.03875 -0.00993 0.00000 -0.04947 -0.04955 1.98920 A16 2.08905 -0.00095 0.00000 -0.01361 -0.01366 2.07539 A17 2.07813 0.00846 0.00000 0.07169 0.07206 2.15019 A18 2.06039 -0.00313 0.00000 -0.00764 -0.00791 2.05248 A19 2.08895 -0.00094 0.00000 -0.01355 -0.01361 2.07534 A20 1.97894 0.00262 0.00000 -0.00130 -0.00189 1.97705 A21 2.03852 -0.00992 0.00000 -0.04939 -0.04947 1.98904 A22 2.07822 0.00847 0.00000 0.07168 0.07205 2.15027 A23 1.98552 0.00541 0.00000 0.04484 0.04336 2.02888 A24 1.88941 -0.00265 0.00000 -0.02612 -0.02516 1.86426 A25 1.92069 0.00099 0.00000 0.01538 0.01404 1.93473 A26 1.93003 -0.00546 0.00000 -0.05228 -0.05174 1.87829 A27 1.89685 0.00052 0.00000 0.01664 0.01562 1.91247 A28 1.83548 0.00084 0.00000 -0.00217 -0.00202 1.83346 A29 1.96387 0.00820 0.00000 0.02616 0.02667 1.99054 A30 1.92571 -0.00507 0.00000 -0.02785 -0.02792 1.89780 A31 1.90750 -0.00129 0.00000 0.00241 0.00200 1.90950 A32 1.89218 -0.00089 0.00000 0.00023 0.00029 1.89246 A33 1.93416 -0.00275 0.00000 -0.00241 -0.00277 1.93139 A34 1.83617 0.00124 0.00000 -0.00086 -0.00086 1.83530 A35 2.14066 -0.00414 0.00000 -0.00947 -0.00995 2.13071 A36 2.11649 -0.00174 0.00000 -0.01410 -0.01386 2.10263 A37 2.02577 0.00588 0.00000 0.02357 0.02381 2.04958 A38 2.17083 -0.00346 0.00000 -0.01325 -0.01386 2.15697 A39 2.10506 -0.00171 0.00000 -0.01030 -0.01004 2.09502 A40 2.00727 0.00516 0.00000 0.02365 0.02391 2.03118 A41 1.98562 0.00539 0.00000 0.04476 0.04328 2.02891 A42 1.92998 -0.00545 0.00000 -0.05225 -0.05171 1.87828 A43 1.89681 0.00052 0.00000 0.01666 0.01563 1.91245 A44 1.88943 -0.00264 0.00000 -0.02609 -0.02513 1.86430 A45 1.92041 0.00102 0.00000 0.01554 0.01420 1.93461 A46 1.83573 0.00082 0.00000 -0.00232 -0.00217 1.83356 A47 2.14589 -0.00342 0.00000 -0.05069 -0.05137 2.09452 A48 2.04804 0.01750 0.00000 0.11282 0.10979 2.15784 A49 2.14587 -0.00343 0.00000 -0.05069 -0.05137 2.09450 A50 2.04795 0.01751 0.00000 0.11287 0.10985 2.15780 A51 1.90186 -0.01527 0.00000 -0.07014 -0.06742 1.83444 D1 -0.29418 0.00373 0.00000 0.06677 0.06745 -0.22673 D2 1.85861 -0.00159 0.00000 0.01062 0.01081 1.86942 D3 -2.42736 -0.00153 0.00000 0.00177 0.00178 -2.42559 D4 2.85560 0.00371 0.00000 0.05209 0.05249 2.90808 D5 -1.27479 -0.00161 0.00000 -0.00406 -0.00415 -1.27894 D6 0.72242 -0.00155 0.00000 -0.01290 -0.01318 0.70923 D7 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D8 -3.13305 -0.00005 0.00000 -0.01558 -0.01560 3.13454 D9 3.13316 0.00005 0.00000 0.01555 0.01558 -3.13444 D10 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00005 D11 0.51506 -0.00129 0.00000 -0.01688 -0.01673 0.49833 D12 -1.61958 0.00037 0.00000 0.00105 0.00103 -1.61855 D13 2.65682 0.00088 0.00000 0.00321 0.00335 2.66017 D14 -2.65078 -0.00145 0.00000 -0.01708 -0.01700 -2.66778 D15 1.49776 0.00021 0.00000 0.00085 0.00076 1.49853 D16 -0.50902 0.00072 0.00000 0.00300 0.00308 -0.50594 D17 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D18 3.11606 -0.00007 0.00000 0.00032 0.00025 3.11631 D19 -3.11624 0.00007 0.00000 -0.00027 -0.00020 -3.11644 D20 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D21 -0.48931 0.00069 0.00000 0.01483 0.01467 -0.47465 D22 -3.06077 0.00331 0.00000 0.05642 0.05627 -3.00450 D23 0.70496 -0.00169 0.00000 -0.00142 -0.00086 0.70409 D24 1.62627 0.00157 0.00000 0.01330 0.01301 1.63928 D25 -0.94519 0.00419 0.00000 0.05488 0.05462 -0.89057 D26 2.82054 -0.00081 0.00000 -0.00295 -0.00252 2.81802 D27 -2.64584 -0.00053 0.00000 -0.00206 -0.00235 -2.64819 D28 1.06589 0.00208 0.00000 0.03953 0.03926 1.10515 D29 -1.45157 -0.00292 0.00000 -0.01831 -0.01788 -1.46944 D30 0.00028 -0.00001 0.00000 -0.00007 -0.00007 0.00021 D31 -2.53452 0.00167 0.00000 0.03997 0.03989 -2.49463 D32 2.53494 -0.00168 0.00000 -0.04008 -0.03999 2.49495 D33 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D34 2.84014 -0.00642 0.00000 -0.10285 -0.10353 2.73661 D35 0.70964 -0.00271 0.00000 -0.06146 -0.06162 0.64802 D36 -1.29677 -0.00102 0.00000 -0.03973 -0.03981 -1.33657 D37 0.27891 -0.00300 0.00000 -0.06272 -0.06344 0.21548 D38 -1.85159 0.00071 0.00000 -0.02133 -0.02153 -1.87311 D39 2.42520 0.00240 0.00000 0.00041 0.00029 2.42548 D40 -0.94088 -0.00848 0.00000 -0.09135 -0.09083 -1.03171 D41 -3.07137 -0.00478 0.00000 -0.04996 -0.04892 -3.12030 D42 1.20541 -0.00309 0.00000 -0.02823 -0.02711 1.17830 D43 0.06387 -0.00621 0.00000 -0.06286 -0.06185 0.00202 D44 2.51550 -0.01334 0.00000 -0.09808 -0.10115 2.41435 D45 -2.41693 -0.00884 0.00000 -0.09391 -0.09203 -2.50896 D46 0.03470 -0.01597 0.00000 -0.12913 -0.13133 -0.09663 D47 0.48890 -0.00069 0.00000 -0.01476 -0.01459 0.47431 D48 -1.62683 -0.00156 0.00000 -0.01321 -0.01293 -1.63976 D49 2.64542 0.00053 0.00000 0.00208 0.00237 2.64779 D50 3.06039 -0.00330 0.00000 -0.05633 -0.05618 3.00421 D51 0.94466 -0.00418 0.00000 -0.05478 -0.05451 0.89015 D52 -1.06628 -0.00208 0.00000 -0.03949 -0.03922 -1.10549 D53 -0.70522 0.00169 0.00000 0.00143 0.00088 -0.70434 D54 -2.82096 0.00081 0.00000 0.00298 0.00254 -2.81841 D55 1.45129 0.00291 0.00000 0.01827 0.01784 1.46913 D56 -0.27907 0.00300 0.00000 0.06277 0.06349 -0.21558 D57 1.85150 -0.00070 0.00000 0.02138 0.02158 1.87308 D58 -2.42503 -0.00241 0.00000 -0.00051 -0.00039 -2.42542 D59 -2.84035 0.00642 0.00000 0.10289 0.10356 -2.73679 D60 -0.70978 0.00272 0.00000 0.06150 0.06166 -0.64813 D61 1.29687 0.00101 0.00000 0.03961 0.03969 1.33656 D62 0.94068 0.00849 0.00000 0.09142 0.09090 1.03157 D63 3.07124 0.00478 0.00000 0.05003 0.04899 3.12023 D64 -1.20529 0.00308 0.00000 0.02814 0.02702 -1.17826 D65 -0.06387 0.00622 0.00000 0.06290 0.06189 -0.00198 D66 -2.51531 0.01334 0.00000 0.09803 0.10110 -2.41420 D67 2.41707 0.00883 0.00000 0.09384 0.09196 2.50903 D68 -0.03436 0.01595 0.00000 0.12897 0.13117 0.09680 D69 -0.51480 0.00130 0.00000 0.01685 0.01669 -0.49810 D70 2.65097 0.00146 0.00000 0.01706 0.01698 2.66795 D71 1.61998 -0.00037 0.00000 -0.00108 -0.00106 1.61892 D72 -1.49744 -0.00020 0.00000 -0.00086 -0.00077 -1.49821 D73 -2.65640 -0.00089 0.00000 -0.00329 -0.00344 -2.65983 D74 0.50937 -0.00073 0.00000 -0.00308 -0.00315 0.50622 D75 0.29400 -0.00373 0.00000 -0.06673 -0.06741 0.22659 D76 -1.85882 0.00159 0.00000 -0.01059 -0.01078 -1.86960 D77 2.42700 0.00153 0.00000 -0.00168 -0.00168 2.42532 D78 -2.85552 -0.00371 0.00000 -0.05212 -0.05252 -2.90804 D79 1.27484 0.00160 0.00000 0.00402 0.00411 1.27894 D80 -0.72253 0.00155 0.00000 0.01293 0.01321 -0.70932 Item Value Threshold Converged? Maximum Force 0.017508 0.000450 NO RMS Force 0.006202 0.000300 NO Maximum Displacement 0.706221 0.001800 NO RMS Displacement 0.096972 0.001200 NO Predicted change in Energy=-2.196983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496794 -0.663716 -0.542736 2 6 0 -2.525970 -0.667595 0.127771 3 6 0 -1.290434 -1.466865 -0.197155 4 6 0 0.019125 -0.760006 0.154098 5 6 0 0.019321 0.758825 0.159805 6 6 0 1.257702 -1.496891 -0.353035 7 6 0 -1.290111 1.468661 -0.185845 8 6 0 -2.525831 0.667201 0.132859 9 6 0 2.496941 0.667059 -0.537874 10 6 0 1.258059 1.499108 -0.341917 11 6 0 -0.019787 -0.005584 1.480030 12 1 0 -0.922978 -0.007702 2.078290 13 17 0 1.329528 -0.010180 2.668516 14 1 0 3.429400 -1.208497 -0.683128 15 1 0 -3.439954 -1.220546 0.339257 16 1 0 -1.293739 -1.690377 -1.277871 17 1 0 -1.321057 -2.448933 0.300081 18 1 0 1.009792 -1.928376 -1.336905 19 1 0 1.463392 -2.363957 0.296220 20 1 0 -1.293422 1.700764 -1.264763 21 1 0 -1.320435 2.446790 0.319153 22 1 0 -3.439704 1.218704 0.348521 23 1 0 3.429685 1.212619 -0.674240 24 1 0 1.010178 1.937997 -1.322507 25 1 0 1.464103 2.361197 0.313875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.067322 0.000000 3 C 3.886846 1.506970 0.000000 4 C 2.575596 2.546908 1.529044 0.000000 5 C 2.941948 2.917911 2.607024 1.518842 0.000000 6 C 1.505163 3.903214 2.553077 1.527828 2.623900 7 C 4.360625 2.487828 2.935548 2.607032 1.529037 8 C 5.239707 1.334806 2.487841 2.917905 2.546943 9 C 1.330784 5.239658 4.360497 2.941923 2.575612 10 C 2.500520 4.385668 3.913154 2.623849 1.527814 11 C 3.295133 2.923664 2.561803 1.526028 1.526055 12 H 4.358322 2.609514 2.727972 2.270690 2.270699 13 Cl 3.478758 4.663951 4.147072 2.932864 2.932856 14 H 1.089151 6.034614 4.751817 3.540066 4.026106 15 H 6.027681 1.088967 2.229090 3.494511 3.989573 16 H 3.995322 2.130799 1.103592 2.154005 3.128838 17 H 4.298061 2.157469 1.101199 2.160989 3.479368 18 H 2.107426 4.029449 2.608268 2.137662 3.231442 19 H 2.159302 4.338320 2.937984 2.163045 3.443213 20 H 4.525243 3.011220 3.342704 3.129111 2.154051 21 H 4.998934 3.345046 3.947679 3.479253 2.160918 22 H 6.291253 2.107550 3.482730 3.989561 3.494562 23 H 2.099575 6.296686 5.448557 4.026079 3.540076 24 H 3.096285 4.625663 4.260554 3.231373 2.137637 25 H 3.309129 5.012872 4.743700 3.443167 2.163037 6 7 8 9 10 6 C 0.000000 7 C 3.913286 0.000000 8 C 4.385717 1.506955 0.000000 9 C 2.500512 3.886933 5.067358 0.000000 10 C 2.996020 2.553127 3.903243 1.505169 0.000000 11 C 2.686281 2.561691 2.923656 3.295194 2.686351 12 H 3.589484 2.727772 2.609470 4.358378 3.589541 13 Cl 3.368270 4.146909 4.663925 3.478857 3.368348 14 H 2.215492 5.448692 6.296734 2.099593 3.487445 15 H 4.756428 3.482727 2.107561 6.291195 5.471000 16 H 2.720774 3.342462 3.011044 4.524859 4.190525 17 H 2.825411 3.947737 3.345107 4.998868 4.759310 18 H 1.102560 4.260792 4.625782 3.096182 3.577609 19 H 1.102562 4.743745 5.012834 3.309229 3.920797 20 H 4.191000 1.103606 2.130828 3.995468 2.720729 21 H 4.759333 1.101217 2.157456 4.298174 2.825553 22 H 5.471039 2.229076 1.088959 6.027750 4.756502 23 H 3.487425 4.751901 6.034655 1.089148 2.215507 24 H 3.577653 2.608372 4.029438 2.107462 1.102554 25 H 3.920742 2.938032 4.338428 2.159244 1.102595 11 12 13 14 15 11 C 0.000000 12 H 1.083362 0.000000 13 Cl 1.798102 2.328553 0.000000 14 H 4.245367 5.292498 4.132667 0.000000 15 H 3.804607 3.290956 5.444115 6.945030 0.000000 16 H 3.473830 3.772622 5.027779 4.784765 2.728017 17 H 3.009243 3.046327 4.310755 5.007217 2.449529 18 H 3.562623 4.368998 4.452539 2.607710 4.807367 19 H 3.027069 3.797693 3.344544 2.481813 5.035080 20 H 3.473853 3.772543 5.027711 5.577379 3.964155 21 H 3.008897 3.045827 4.310280 6.076728 4.235813 22 H 3.804606 3.290909 5.444090 7.358003 2.439268 23 H 4.245439 5.292568 4.132785 2.421133 7.357948 24 H 3.562660 4.369011 4.452600 4.020182 5.704518 25 H 3.027127 3.797762 3.344529 4.195131 6.072833 16 17 18 19 20 16 H 0.000000 17 H 1.751024 0.000000 18 H 2.316546 2.895438 0.000000 19 H 3.245496 2.785748 1.750023 0.000000 20 H 3.391166 4.435029 4.298913 5.153508 0.000000 21 H 4.434788 4.895760 5.226333 5.558192 1.751021 22 H 3.963972 4.235868 5.704629 6.072771 2.727928 23 H 5.576961 6.076662 4.020057 4.195235 4.784846 24 H 4.298270 5.226146 3.866400 4.618710 2.316504 25 H 5.153115 5.558296 4.618648 4.725187 3.245337 21 22 23 24 25 21 H 0.000000 22 H 2.449563 0.000000 23 H 5.007360 6.945113 0.000000 24 H 2.895803 4.807408 2.607765 0.000000 25 H 2.785858 5.035257 2.481757 1.750112 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 -2.123138 1.286030 0.665149 2 6 0 2.758428 -0.073402 0.667464 3 6 0 1.579250 0.416641 1.467684 4 6 0 0.234137 0.252554 0.759361 5 6 0 0.234150 0.252260 -0.759480 6 6 0 -0.922788 0.923688 1.497847 7 6 0 1.579292 0.415787 -1.467863 8 6 0 2.758463 -0.073737 -0.667342 9 6 0 -2.123082 1.285905 -0.665635 10 6 0 -0.922713 0.923241 -1.498173 11 6 0 0.089604 -1.063341 0.000222 12 1 0 0.901272 -1.780885 0.000355 13 17 0 -1.411257 -2.053586 0.000357 14 1 0 -3.027685 1.552271 1.210274 15 1 0 3.633969 -0.411325 1.219808 16 1 0 1.731993 1.485701 1.695049 17 1 0 1.540094 -0.083489 2.447978 18 1 0 -0.541339 1.862241 1.932878 19 1 0 -1.216951 0.306123 2.362557 20 1 0 1.732092 1.484664 -1.696116 21 1 0 1.540053 -0.085111 -2.447782 22 1 0 3.634042 -0.411906 -1.219460 23 1 0 -3.027608 1.552004 -1.210859 24 1 0 -0.541175 1.861604 -1.933521 25 1 0 -1.216996 0.305318 -2.362630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1778431 0.7363240 0.6749461 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 807.1379266382 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) = -887.149153193 A.U. after 15 cycles Convg = 0.6473D-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 0.000119236 -0.001797610 0.004262803 2 6 -0.001494533 -0.001883067 -0.001243367 3 6 -0.002403388 -0.004437394 -0.001641529 4 6 -0.004824180 0.000387623 0.004041706 5 6 -0.004829130 -0.000446692 0.004049558 6 6 0.000733690 -0.002620160 0.001618681 7 6 -0.002393010 0.004481013 -0.001621770 8 6 -0.001488267 0.001881440 -0.001224258 9 6 0.000116881 0.001756455 0.004284827 10 6 0.000746622 0.002627379 0.001663893 11 6 0.017902015 0.000025514 -0.005660838 12 1 -0.002787418 0.000028560 -0.007270766 13 17 0.002847206 0.000010121 -0.003630714 14 1 -0.000981837 0.000554428 -0.000973512 15 1 0.000515771 0.000913579 -0.000172038 16 1 0.000802868 0.000053302 0.001091335 17 1 -0.000334402 0.001702593 0.000070161 18 1 -0.002028058 -0.000812450 0.001771435 19 1 0.000911080 0.002603206 -0.000573564 20 1 0.000801718 -0.000068593 0.001096834 21 1 -0.000339685 -0.001708914 0.000050081 22 1 0.000513198 -0.000907972 -0.000174933 23 1 -0.000982597 -0.000542894 -0.000978776 24 1 -0.002025216 0.000805792 0.001778525 25 1 0.000901435 -0.002605259 -0.000613775 ------------------------------------------------------------------- Cartesian Forces: Max 0.017902015 RMS 0.003047621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009134300 RMS 0.002487610 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 0.00912 0.01071 0.01220 0.01552 Eigenvalues --- 0.01594 0.01850 0.01903 0.02004 0.02091 Eigenvalues --- 0.02857 0.02863 0.03183 0.03786 0.04095 Eigenvalues --- 0.04386 0.04387 0.05690 0.05886 0.05891 Eigenvalues --- 0.05914 0.08107 0.09486 0.09704 0.09740 Eigenvalues --- 0.09905 0.09996 0.10258 0.10329 0.10544 Eigenvalues --- 0.11543 0.11557 0.15628 0.15993 0.15994 Eigenvalues --- 0.16000 0.16150 0.17561 0.17936 0.20308 Eigenvalues --- 0.21074 0.21764 0.22011 0.25256 0.27585 Eigenvalues --- 0.29476 0.29736 0.30533 0.30679 0.31780 Eigenvalues --- 0.32101 0.32269 0.32292 0.32304 0.32320 Eigenvalues --- 0.32332 0.32425 0.32453 0.32465 0.33039 Eigenvalues --- 0.33250 0.33909 0.34121 0.34162 0.34258 Eigenvalues --- 0.34289 0.34596 0.56205 0.56988 RFO step: Lambda=-3.09299708D-03 EMin= 8.75653518D-03 Quartic linear search produced a step of -0.20999. Iteration 1 RMS(Cart)= 0.03369773 RMS(Int)= 0.00052916 Iteration 2 RMS(Cart)= 0.00066160 RMS(Int)= 0.00021379 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84435 -0.00031 -0.00777 0.01216 0.00433 2.84868 R2 2.51482 0.00271 -0.00090 0.00664 0.00564 2.52046 R3 2.05820 -0.00099 0.00260 -0.00598 -0.00339 2.05481 R4 2.84776 0.00088 -0.00745 0.01222 0.00485 2.85261 R5 2.52242 0.00170 -0.00170 0.00430 0.00274 2.52515 R6 2.05785 -0.00093 0.00223 -0.00532 -0.00309 2.05476 R7 2.88947 0.00384 -0.00787 0.02119 0.01325 2.90273 R8 2.08549 -0.00108 0.00359 -0.00771 -0.00413 2.08136 R9 2.08096 -0.00148 0.00403 -0.00932 -0.00529 2.07568 R10 2.87019 0.00327 -0.00077 0.01470 0.01407 2.88426 R11 2.88718 -0.00336 -0.00966 0.00397 -0.00564 2.88153 R12 2.88377 -0.00859 -0.00573 -0.01713 -0.02295 2.86082 R13 2.88946 0.00384 -0.00789 0.02122 0.01327 2.90273 R14 2.88715 -0.00335 -0.00965 0.00397 -0.00563 2.88152 R15 2.88383 -0.00859 -0.00573 -0.01716 -0.02298 2.86085 R16 2.08354 -0.00081 0.00420 -0.00796 -0.00376 2.07977 R17 2.08354 -0.00221 0.00403 -0.01110 -0.00706 2.07648 R18 2.84773 0.00089 -0.00745 0.01225 0.00487 2.85260 R19 2.08551 -0.00108 0.00361 -0.00776 -0.00416 2.08136 R20 2.08100 -0.00149 0.00405 -0.00937 -0.00532 2.07568 R21 2.05783 -0.00093 0.00222 -0.00529 -0.00307 2.05476 R22 2.84436 -0.00031 -0.00778 0.01217 0.00433 2.84869 R23 2.05819 -0.00099 0.00260 -0.00599 -0.00339 2.05480 R24 2.08352 -0.00081 0.00421 -0.00797 -0.00376 2.07976 R25 2.08360 -0.00223 0.00409 -0.01123 -0.00714 2.07647 R26 2.04726 -0.00168 0.00546 -0.01167 -0.00622 2.04104 R27 3.39792 -0.00027 -0.00648 0.00842 0.00193 3.39985 A1 2.15696 0.00150 0.00293 0.00323 0.00624 2.16320 A2 2.03116 -0.00068 -0.00504 0.00363 -0.00153 2.02963 A3 2.09504 -0.00082 0.00211 -0.00676 -0.00476 2.09028 A4 2.13071 0.00032 0.00211 0.00302 0.00497 2.13568 A5 2.04957 0.00036 -0.00502 0.00652 0.00153 2.05110 A6 2.10264 -0.00068 0.00291 -0.00921 -0.00627 2.09636 A7 1.99048 0.00080 -0.00562 0.01706 0.01100 2.00148 A8 1.89242 -0.00006 -0.00006 -0.00235 -0.00224 1.89018 A9 1.93141 -0.00025 0.00057 -0.00234 -0.00168 1.92972 A10 1.89774 -0.00118 0.00587 -0.01794 -0.01203 1.88572 A11 1.90961 0.00028 -0.00039 0.00265 0.00248 1.91209 A12 1.83535 0.00033 0.00017 0.00121 0.00134 1.83669 A13 2.05247 -0.00051 0.00167 -0.00047 0.00109 2.05356 A14 1.97697 -0.00041 0.00037 0.00663 0.00699 1.98395 A15 1.98920 0.00913 0.01041 0.01882 0.02916 2.01836 A16 2.07539 0.00187 0.00287 0.00333 0.00621 2.08160 A17 2.15019 -0.00851 -0.01513 -0.02882 -0.04368 2.10651 A18 2.05248 -0.00051 0.00166 -0.00046 0.00108 2.05357 A19 2.07534 0.00188 0.00286 0.00339 0.00626 2.08160 A20 1.97705 -0.00042 0.00040 0.00655 0.00694 1.98398 A21 1.98904 0.00913 0.01039 0.01889 0.02922 2.01826 A22 2.15027 -0.00850 -0.01513 -0.02885 -0.04371 2.10656 A23 2.02888 -0.00326 -0.00911 -0.00487 -0.01361 2.01527 A24 1.86426 0.00373 0.00528 0.01884 0.02395 1.88820 A25 1.93473 -0.00083 -0.00295 -0.00717 -0.00999 1.92474 A26 1.87829 -0.00127 0.01087 -0.01561 -0.00484 1.87345 A27 1.91247 0.00221 -0.00328 0.00606 0.00283 1.91530 A28 1.83346 -0.00030 0.00042 0.00361 0.00406 1.83752 A29 1.99054 0.00080 -0.00560 0.01700 0.01096 2.00151 A30 1.89780 -0.00118 0.00586 -0.01792 -0.01202 1.88578 A31 1.90950 0.00029 -0.00042 0.00273 0.00253 1.91203 A32 1.89246 -0.00006 -0.00006 -0.00235 -0.00224 1.89022 A33 1.93139 -0.00025 0.00058 -0.00236 -0.00170 1.92969 A34 1.83530 0.00033 0.00018 0.00121 0.00135 1.83665 A35 2.13071 0.00033 0.00209 0.00306 0.00499 2.13571 A36 2.10263 -0.00068 0.00291 -0.00921 -0.00627 2.09636 A37 2.04958 0.00036 -0.00500 0.00648 0.00150 2.05109 A38 2.15697 0.00151 0.00291 0.00327 0.00625 2.16322 A39 2.09502 -0.00082 0.00211 -0.00675 -0.00475 2.09027 A40 2.03118 -0.00069 -0.00502 0.00358 -0.00155 2.02963 A41 2.02891 -0.00327 -0.00909 -0.00492 -0.01364 2.01527 A42 1.87828 -0.00126 0.01086 -0.01559 -0.00483 1.87345 A43 1.91245 0.00221 -0.00328 0.00610 0.00286 1.91531 A44 1.86430 0.00373 0.00528 0.01882 0.02393 1.88823 A45 1.93461 -0.00082 -0.00298 -0.00706 -0.00992 1.92469 A46 1.83356 -0.00030 0.00046 0.00350 0.00398 1.83754 A47 2.09452 -0.00712 0.01079 -0.03520 -0.02455 2.06997 A48 2.15784 -0.00022 -0.02306 0.01705 -0.00498 2.15286 A49 2.09450 -0.00712 0.01079 -0.03520 -0.02455 2.06994 A50 2.15780 -0.00022 -0.02307 0.01710 -0.00494 2.15286 A51 1.83444 0.00690 0.01416 0.01612 0.02966 1.86411 D1 -0.22673 0.00079 -0.01416 0.00908 -0.00510 -0.23183 D2 1.86942 -0.00013 -0.00227 -0.00001 -0.00230 1.86713 D3 -2.42559 0.00116 -0.00037 0.01105 0.01063 -2.41496 D4 2.90808 0.00084 -0.01102 0.02543 0.01444 2.92252 D5 -1.27894 -0.00008 0.00087 0.01634 0.01724 -1.26170 D6 0.70923 0.00121 0.00277 0.02740 0.03017 0.73940 D7 0.00014 0.00000 0.00001 -0.00007 -0.00006 0.00008 D8 3.13454 0.00005 0.00328 0.01700 0.02023 -3.12842 D9 -3.13444 -0.00005 -0.00327 -0.01703 -0.02025 3.12849 D10 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00001 D11 0.49833 -0.00117 0.00351 -0.04156 -0.03828 0.46005 D12 -1.61855 -0.00015 -0.00022 -0.02820 -0.02851 -1.64706 D13 2.66017 -0.00038 -0.00070 -0.02704 -0.02793 2.63224 D14 -2.66778 -0.00079 0.00357 -0.02635 -0.02286 -2.69064 D15 1.49853 0.00023 -0.00016 -0.01298 -0.01309 1.48543 D16 -0.50594 0.00000 -0.00065 -0.01182 -0.01252 -0.51846 D17 -0.00010 0.00000 -0.00001 0.00003 0.00003 -0.00007 D18 3.11631 0.00041 -0.00005 0.01590 0.01593 3.13224 D19 -3.11644 -0.00041 0.00004 -0.01586 -0.01589 -3.13233 D20 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D21 -0.47465 0.00135 -0.00308 0.04038 0.03741 -0.43724 D22 -3.00450 -0.00076 -0.01182 0.02475 0.01298 -2.99152 D23 0.70409 0.00196 0.00018 0.04007 0.03999 0.74408 D24 1.63928 0.00095 -0.00273 0.03570 0.03305 1.67233 D25 -0.89057 -0.00116 -0.01147 0.02008 0.00862 -0.88195 D26 2.81802 0.00156 0.00053 0.03539 0.03563 2.85366 D27 -2.64819 0.00086 0.00049 0.02885 0.02947 -2.61872 D28 1.10515 -0.00125 -0.00824 0.01322 0.00504 1.11019 D29 -1.46944 0.00147 0.00375 0.02854 0.03205 -1.43739 D30 0.00021 0.00000 0.00002 -0.00009 -0.00008 0.00013 D31 -2.49463 -0.00136 -0.00838 -0.01764 -0.02602 -2.52065 D32 2.49495 0.00135 0.00840 0.01749 0.02589 2.52084 D33 0.00010 0.00000 0.00001 -0.00005 -0.00005 0.00006 D34 2.73661 0.00048 0.02174 0.00580 0.02765 2.76426 D35 0.64802 -0.00127 0.01294 -0.00365 0.00926 0.65727 D36 -1.33657 -0.00136 0.00836 -0.00270 0.00564 -1.33093 D37 0.21548 -0.00074 0.01332 -0.00863 0.00473 0.22021 D38 -1.87311 -0.00249 0.00452 -0.01807 -0.01366 -1.88678 D39 2.42548 -0.00259 -0.00006 -0.01713 -0.01728 2.40820 D40 -1.03171 0.00435 0.01907 0.00809 0.02731 -1.00439 D41 -3.12030 0.00260 0.01027 -0.00135 0.00892 -3.11138 D42 1.17830 0.00251 0.00569 -0.00040 0.00530 1.18360 D43 0.00202 0.00152 0.01299 -0.01259 0.00026 0.00228 D44 2.41435 0.00331 0.02124 -0.01062 0.01141 2.42576 D45 -2.50896 0.00071 0.01933 -0.01088 0.00829 -2.50067 D46 -0.09663 0.00250 0.02758 -0.00890 0.01945 -0.07718 D47 0.47431 -0.00134 0.00306 -0.04025 -0.03730 0.43701 D48 -1.63976 -0.00095 0.00271 -0.03554 -0.03291 -1.67267 D49 2.64779 -0.00086 -0.00050 -0.02874 -0.02937 2.61842 D50 3.00421 0.00077 0.01180 -0.02461 -0.01286 2.99136 D51 0.89015 0.00116 0.01145 -0.01990 -0.00847 0.88168 D52 -1.10549 0.00125 0.00824 -0.01310 -0.00493 -1.11042 D53 -0.70434 -0.00196 -0.00018 -0.03999 -0.03992 -0.74426 D54 -2.81841 -0.00156 -0.00053 -0.03528 -0.03552 -2.85394 D55 1.46913 -0.00147 -0.00375 -0.02848 -0.03198 1.43715 D56 -0.21558 0.00074 -0.01333 0.00869 -0.00468 -0.22026 D57 1.87308 0.00249 -0.00453 0.01810 0.01368 1.88676 D58 -2.42542 0.00258 0.00008 0.01705 0.01723 -2.40819 D59 -2.73679 -0.00048 -0.02175 -0.00573 -0.02759 -2.76438 D60 -0.64813 0.00127 -0.01295 0.00368 -0.00923 -0.65736 D61 1.33656 0.00136 -0.00833 0.00263 -0.00568 1.33088 D62 1.03157 -0.00435 -0.01909 -0.00799 -0.02723 1.00434 D63 3.12023 -0.00260 -0.01029 0.00142 -0.00887 3.11136 D64 -1.17826 -0.00251 -0.00567 0.00037 -0.00532 -1.18359 D65 -0.00198 -0.00152 -0.01300 0.01256 -0.00029 -0.00227 D66 -2.41420 -0.00331 -0.02123 0.01051 -0.01151 -2.42571 D67 2.50903 -0.00072 -0.01931 0.01077 -0.00838 2.50065 D68 0.09680 -0.00251 -0.02754 0.00872 -0.01959 0.07721 D69 -0.49810 0.00117 -0.00351 0.04149 0.03821 -0.45989 D70 2.66795 0.00079 -0.00357 0.02630 0.02281 2.69076 D71 1.61892 0.00015 0.00022 0.02810 0.02842 1.64734 D72 -1.49821 -0.00023 0.00016 0.01290 0.01302 -1.48519 D73 -2.65983 0.00038 0.00072 0.02693 0.02784 -2.63200 D74 0.50622 0.00000 0.00066 0.01173 0.01244 0.51866 D75 0.22659 -0.00079 0.01416 -0.00902 0.00515 0.23174 D76 -1.86960 0.00013 0.00226 0.00009 0.00237 -1.86723 D77 2.42532 -0.00116 0.00035 -0.01089 -0.01049 2.41483 D78 -2.90804 -0.00084 0.01103 -0.02548 -0.01448 -2.92252 D79 1.27894 0.00008 -0.00086 -0.01637 -0.01725 1.26169 D80 -0.70932 -0.00121 -0.00277 -0.02734 -0.03012 -0.73943 Item Value Threshold Converged? Maximum Force 0.009134 0.000450 NO RMS Force 0.002488 0.000300 NO Maximum Displacement 0.218451 0.001800 NO RMS Displacement 0.033679 0.001200 NO Predicted change in Energy=-2.121077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490978 -0.665305 -0.513847 2 6 0 -2.547477 -0.668209 0.100895 3 6 0 -1.305468 -1.475350 -0.190032 4 6 0 0.014438 -0.763701 0.142944 5 6 0 0.014644 0.762574 0.148689 6 6 0 1.251776 -1.507484 -0.347897 7 6 0 -1.305109 1.477081 -0.178740 8 6 0 -2.547313 0.668035 0.105964 9 6 0 2.491131 0.668456 -0.508901 10 6 0 1.252148 1.509691 -0.336609 11 6 0 0.037593 -0.005501 1.453072 12 1 0 -0.850699 -0.007671 2.067471 13 17 0 1.445128 -0.009921 2.573643 14 1 0 3.424396 -1.204690 -0.655776 15 1 0 -3.465786 -1.214384 0.302619 16 1 0 -1.297889 -1.723704 -1.263047 17 1 0 -1.343125 -2.442246 0.329757 18 1 0 1.003099 -1.948926 -1.324903 19 1 0 1.457392 -2.361708 0.311979 20 1 0 -1.297516 1.733842 -1.249774 21 1 0 -1.342505 2.439900 0.348586 22 1 0 -3.465498 1.212885 0.311806 23 1 0 3.424677 1.208655 -0.646815 24 1 0 1.003541 1.958524 -1.310253 25 1 0 1.458045 2.358857 0.329667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.075819 0.000000 3 C 3.895385 1.509537 0.000000 4 C 2.564041 2.564039 1.536056 0.000000 5 C 2.934284 2.934942 2.620254 1.526285 0.000000 6 C 1.507456 3.916646 2.562314 1.524842 2.632538 7 C 4.371772 2.494783 2.952453 2.620266 1.536060 8 C 5.248461 1.336254 2.494774 2.934929 2.564057 9 C 1.333770 5.248437 4.371698 2.934278 2.564035 10 C 2.509326 4.401341 3.933618 2.632528 1.524833 11 C 3.212975 2.991681 2.581484 1.513882 1.513896 12 H 4.273463 2.680072 2.730790 2.241393 2.241387 13 Cl 3.325045 4.742227 4.165472 2.919478 2.919491 14 H 1.087359 6.043478 4.760439 3.529906 4.017923 15 H 6.037478 1.087333 2.231095 3.512915 4.005677 16 H 4.004625 2.129759 1.101407 2.149563 3.146000 17 H 4.309238 2.156397 1.098402 2.166885 3.485282 18 H 2.125860 4.034814 2.615662 2.129973 3.240486 19 H 2.151295 4.353329 2.944663 2.159703 3.445188 20 H 4.544247 3.025980 3.379650 3.146206 2.149611 21 H 5.008162 3.342701 3.952299 3.485204 2.166850 22 H 6.299913 2.103749 3.484850 4.005666 3.512944 23 H 2.097904 6.304626 5.457729 4.017915 3.529893 24 H 3.119488 4.636894 4.286946 3.240465 2.129959 25 H 3.305151 5.025900 4.754812 3.445176 2.159694 6 7 8 9 10 6 C 0.000000 7 C 3.933689 0.000000 8 C 4.401358 1.509531 0.000000 9 C 2.509310 3.895423 5.075823 0.000000 10 C 3.017195 2.562333 3.916652 1.507461 0.000000 11 C 2.640773 2.581417 2.991671 3.213006 2.640816 12 H 3.536077 2.730649 2.680035 4.273485 3.536093 13 Cl 3.288689 4.165404 4.742220 3.325116 3.288772 14 H 2.215118 5.457809 6.304654 2.097912 3.491188 15 H 4.771213 3.484856 2.103751 6.299882 5.485262 16 H 2.717544 3.379468 3.025834 4.543990 4.220879 17 H 2.840160 3.952359 3.342754 5.008127 4.774651 18 H 1.100569 4.287078 4.636949 3.119422 3.605659 19 H 1.098824 4.754842 5.025878 3.305201 3.930715 20 H 4.221192 1.101407 2.129780 4.004720 2.717517 21 H 4.774644 1.098404 2.156370 4.309300 2.840248 22 H 5.485279 2.231079 1.087334 6.037499 4.771239 23 H 3.491169 4.760465 6.043477 1.087356 2.215115 24 H 3.605684 2.615717 4.034798 2.125879 1.100563 25 H 3.930678 2.944660 4.353368 2.151260 1.098818 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 Cl 1.799125 2.350965 0.000000 14 H 4.166021 5.208201 3.971665 0.000000 15 H 3.880542 3.377801 5.543046 6.956524 0.000000 16 H 3.480379 3.773207 5.018105 4.789377 2.722222 17 H 3.017606 3.031384 4.327307 5.023154 2.452360 18 H 3.525089 4.325880 4.376504 2.619981 4.812412 19 H 2.978193 3.735040 3.262847 2.478779 5.055109 20 H 3.480404 3.773146 5.018099 5.593233 3.975344 21 H 3.017375 3.031014 4.327054 6.084006 4.226610 22 H 3.880541 3.377764 5.543050 7.365563 2.427286 23 H 4.166058 5.208228 3.971761 2.413362 7.365530 24 H 3.525112 4.325869 4.376576 4.036682 5.713457 25 H 2.978240 3.735066 3.262928 4.187661 6.083822 16 17 18 19 20 16 H 0.000000 17 H 1.747963 0.000000 18 H 2.312811 2.913079 0.000000 19 H 3.237179 2.801731 1.748187 0.000000 20 H 3.457572 4.465055 4.342954 5.177077 0.000000 21 H 4.464858 4.882183 5.250164 5.558436 1.747941 22 H 3.975203 4.226674 5.713512 6.083795 2.722145 23 H 5.592951 6.083971 4.036603 4.187718 4.789414 24 H 4.342535 5.250072 3.907478 4.637027 2.312791 25 H 5.176796 5.558520 4.636979 4.720598 3.237035 21 22 23 24 25 21 H 0.000000 22 H 2.452349 0.000000 23 H 5.023228 6.956543 0.000000 24 H 2.913315 4.812417 2.619991 0.000000 25 H 2.801786 5.055180 2.478735 1.748193 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 -2.083249 1.277303 0.666758 2 6 0 2.795876 -0.122009 0.668174 3 6 0 1.614469 0.357667 1.476190 4 6 0 0.259146 0.238937 0.763117 5 6 0 0.259156 0.238808 -0.763169 6 6 0 -0.886169 0.915534 1.508511 7 6 0 1.614497 0.357235 -1.476263 8 6 0 2.795895 -0.122164 -0.668079 9 6 0 -2.083203 1.277260 -0.667012 10 6 0 -0.886106 0.915341 -1.508684 11 6 0 0.030840 -1.048507 0.000095 12 1 0 0.811480 -1.794936 0.000140 13 17 0 -1.535378 -1.933837 0.000173 14 1 0 -2.983135 1.562282 1.206519 15 1 0 3.670647 -0.467584 1.213745 16 1 0 1.775515 1.417623 1.728492 17 1 0 1.569224 -0.165066 2.441172 18 1 0 -0.487291 1.839687 1.953586 19 1 0 -1.193605 0.293114 2.360269 20 1 0 1.775586 1.417061 -1.729080 21 1 0 1.569220 -0.165932 -2.441011 22 1 0 3.670692 -0.467845 -1.213541 23 1 0 -2.983058 1.562193 -1.206843 24 1 0 -0.487176 1.839400 -1.953892 25 1 0 -1.193580 0.292797 -2.360330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275446 0.7186154 0.6786634 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 808.6977041418 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.151621598 A.U. after 11 cycles Convg = 0.9731D-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 -0.001742212 0.000861390 -0.000265135 2 6 0.002309633 0.000470772 0.000502982 3 6 -0.000143301 -0.000545494 -0.000596738 4 6 -0.003641633 0.000187727 0.001885310 5 6 -0.003647415 -0.000209318 0.001890535 6 6 0.000820217 0.001483529 -0.000654343 7 6 -0.000139243 0.000558327 -0.000594535 8 6 0.002307102 -0.000476693 0.000502459 9 6 -0.001741938 -0.000859347 -0.000266815 10 6 0.000824868 -0.001483409 -0.000661583 11 6 0.007668896 0.000003490 -0.000435327 12 1 -0.003747660 0.000007311 -0.001908358 13 17 -0.001359613 0.000005785 -0.001629828 14 1 0.000227610 -0.000049127 -0.000206766 15 1 -0.000164354 -0.000192211 -0.000490058 16 1 0.000606707 -0.000446296 -0.000021282 17 1 -0.000207926 0.000264634 0.000910741 18 1 0.000295493 -0.000820735 0.000045817 19 1 0.000357988 0.000541686 0.000876071 20 1 0.000607552 0.000441071 -0.000019248 21 1 -0.000209418 -0.000270483 0.000907629 22 1 -0.000163488 0.000196000 -0.000486496 23 1 0.000229441 0.000052251 -0.000206571 24 1 0.000296163 0.000822207 0.000049155 25 1 0.000356532 -0.000543067 0.000872384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007668896 RMS 0.001414052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002209657 RMS 0.000697023 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 6.4893D-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 --- 0.00853 0.00895 0.01068 0.01220 0.01558 Eigenvalues --- 0.01601 0.01845 0.01892 0.02000 0.02083 Eigenvalues --- 0.02753 0.02904 0.03192 0.03810 0.04051 Eigenvalues --- 0.04351 0.04483 0.05708 0.05883 0.05907 Eigenvalues --- 0.05926 0.07973 0.09736 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 0.16025 0.17796 0.18163 0.19645 Eigenvalues --- 0.21771 0.22022 0.22408 0.23440 0.27754 Eigenvalues --- 0.29580 0.29843 0.30566 0.31169 0.31757 Eigenvalues --- 0.32179 0.32269 0.32297 0.32303 0.32320 Eigenvalues --- 0.32328 0.32431 0.32453 0.32540 0.33247 Eigenvalues --- 0.33327 0.33610 0.34133 0.34162 0.34269 Eigenvalues --- 0.34289 0.35378 0.56385 0.57284 RFO step: Lambda=-1.02133516D-03 EMin= 8.52992604D-03 Quartic linear search produced a step of 0.08957. Iteration 1 RMS(Cart)= 0.02616860 RMS(Int)= 0.00037007 Iteration 2 RMS(Cart)= 0.00044831 RMS(Int)= 0.00006450 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84868 -0.00146 0.00039 -0.00657 -0.00616 2.84252 R2 2.52046 -0.00130 0.00051 -0.00353 -0.00298 2.51748 R3 2.05481 0.00025 -0.00030 0.00106 0.00076 2.05557 R4 2.85261 -0.00165 0.00043 -0.00584 -0.00538 2.84723 R5 2.52515 -0.00006 0.00025 0.00003 0.00031 2.52547 R6 2.05476 0.00014 -0.00028 0.00069 0.00041 2.05518 R7 2.90273 -0.00189 0.00119 -0.00764 -0.00647 2.89625 R8 2.08136 0.00013 -0.00037 0.00082 0.00045 2.08181 R9 2.07568 0.00020 -0.00047 0.00111 0.00064 2.07632 R10 2.88426 0.00062 0.00126 0.00554 0.00658 2.89084 R11 2.88153 -0.00032 -0.00051 -0.00113 -0.00166 2.87988 R12 2.86082 -0.00221 -0.00206 -0.00925 -0.01123 2.84959 R13 2.90273 -0.00189 0.00119 -0.00764 -0.00647 2.89626 R14 2.88152 -0.00031 -0.00050 -0.00112 -0.00164 2.87987 R15 2.86085 -0.00221 -0.00206 -0.00927 -0.01125 2.84960 R16 2.07977 0.00022 -0.00034 0.00118 0.00085 2.08062 R17 2.07648 0.00017 -0.00063 0.00102 0.00039 2.07686 R18 2.85260 -0.00165 0.00044 -0.00583 -0.00537 2.84722 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 2.05476 0.00014 -0.00028 0.00069 0.00041 2.05518 R22 2.84869 -0.00147 0.00039 -0.00658 -0.00617 2.84252 R23 2.05480 0.00025 -0.00030 0.00107 0.00077 2.05557 R24 2.07976 0.00022 -0.00034 0.00119 0.00086 2.08062 R25 2.07647 0.00018 -0.00064 0.00104 0.00040 2.07687 R26 2.04104 0.00200 -0.00056 0.00698 0.00642 2.04746 R27 3.39985 -0.00208 0.00017 -0.00891 -0.00873 3.39112 A1 2.16320 0.00055 0.00056 0.00382 0.00418 2.16738 A2 2.02963 -0.00019 -0.00014 -0.00170 -0.00179 2.02784 A3 2.09028 -0.00036 -0.00043 -0.00194 -0.00232 2.08796 A4 2.13568 0.00085 0.00045 0.00877 0.00910 2.14479 A5 2.05110 -0.00058 0.00014 -0.00589 -0.00570 2.04540 A6 2.09636 -0.00028 -0.00056 -0.00291 -0.00342 2.09295 A7 2.00148 -0.00150 0.00099 -0.00676 -0.00597 1.99551 A8 1.89018 0.00085 -0.00020 0.00736 0.00722 1.89740 A9 1.92972 0.00030 -0.00015 -0.00246 -0.00257 1.92715 A10 1.88572 -0.00003 -0.00108 -0.00146 -0.00249 1.88322 A11 1.91209 0.00051 0.00022 0.00058 0.00085 1.91294 A12 1.83669 -0.00002 0.00012 0.00379 0.00389 1.84057 A13 2.05356 0.00066 0.00010 0.00732 0.00735 2.06091 A14 1.98395 -0.00044 0.00063 -0.00412 -0.00338 1.98058 A15 2.01836 0.00083 0.00261 0.00288 0.00541 2.02377 A16 2.08160 -0.00013 0.00056 0.00053 0.00096 2.08255 A17 2.10651 -0.00027 -0.00391 -0.00206 -0.00597 2.10054 A18 2.05357 0.00067 0.00010 0.00730 0.00734 2.06091 A19 2.08160 -0.00013 0.00056 0.00054 0.00097 2.08257 A20 1.98398 -0.00045 0.00062 -0.00413 -0.00339 1.98059 A21 2.01826 0.00083 0.00262 0.00292 0.00545 2.02371 A22 2.10656 -0.00027 -0.00392 -0.00208 -0.00600 2.10056 A23 2.01527 -0.00032 -0.00122 0.00312 0.00164 2.01690 A24 1.88820 -0.00001 0.00215 -0.00007 0.00215 1.89036 A25 1.92474 -0.00007 -0.00089 -0.00514 -0.00599 1.91875 A26 1.87345 0.00033 -0.00043 0.00528 0.00489 1.87834 A27 1.91530 0.00009 0.00025 -0.00376 -0.00343 1.91188 A28 1.83752 0.00001 0.00036 0.00078 0.00113 1.83865 A29 2.00151 -0.00150 0.00098 -0.00677 -0.00599 1.99552 A30 1.88578 -0.00003 -0.00108 -0.00149 -0.00252 1.88325 A31 1.91203 0.00052 0.00023 0.00061 0.00089 1.91292 A32 1.89022 0.00085 -0.00020 0.00734 0.00720 1.89742 A33 1.92969 0.00030 -0.00015 -0.00245 -0.00256 1.92713 A34 1.83665 -0.00002 0.00012 0.00381 0.00391 1.84056 A35 2.13571 0.00085 0.00045 0.00877 0.00910 2.14480 A36 2.09636 -0.00028 -0.00056 -0.00290 -0.00341 2.09295 A37 2.05109 -0.00058 0.00013 -0.00589 -0.00570 2.04538 A38 2.16322 0.00055 0.00056 0.00380 0.00417 2.16739 A39 2.09027 -0.00035 -0.00043 -0.00193 -0.00231 2.08796 A40 2.02963 -0.00019 -0.00014 -0.00169 -0.00179 2.02783 A41 2.01527 -0.00032 -0.00122 0.00312 0.00163 2.01690 A42 1.87345 0.00033 -0.00043 0.00529 0.00489 1.87834 A43 1.91531 0.00009 0.00026 -0.00376 -0.00342 1.91189 A44 1.88823 -0.00001 0.00214 -0.00009 0.00213 1.89036 A45 1.92469 -0.00007 -0.00089 -0.00511 -0.00595 1.91874 A46 1.83754 0.00001 0.00036 0.00077 0.00111 1.83865 A47 2.06997 -0.00162 -0.00220 -0.01762 -0.01983 2.05014 A48 2.15286 -0.00042 -0.00045 0.00002 -0.00040 2.15246 A49 2.06994 -0.00162 -0.00220 -0.01760 -0.01982 2.05013 A50 2.15286 -0.00042 -0.00044 0.00003 -0.00039 2.15247 A51 1.86411 0.00200 0.00266 0.01886 0.02154 1.88564 D1 -0.23183 0.00052 -0.00046 0.03696 0.03657 -0.19526 D2 1.86713 0.00073 -0.00021 0.04577 0.04558 1.91271 D3 -2.41496 0.00070 0.00095 0.04394 0.04494 -2.37001 D4 2.92252 0.00011 0.00129 0.01986 0.02119 2.94371 D5 -1.26170 0.00032 0.00154 0.02867 0.03020 -1.23150 D6 0.73940 0.00029 0.00270 0.02684 0.02956 0.76896 D7 0.00008 0.00000 -0.00001 -0.00006 -0.00006 0.00002 D8 -3.12842 -0.00042 0.00181 -0.01765 -0.01587 3.13889 D9 3.12849 0.00042 -0.00181 0.01761 0.01583 -3.13886 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 0.46005 -0.00017 -0.00343 -0.02339 -0.02688 0.43318 D12 -1.64706 0.00023 -0.00255 -0.02245 -0.02500 -1.67206 D13 2.63224 -0.00039 -0.00250 -0.02983 -0.03237 2.59987 D14 -2.69064 -0.00032 -0.00205 -0.02682 -0.02890 -2.71955 D15 1.48543 0.00008 -0.00117 -0.02588 -0.02703 1.45840 D16 -0.51846 -0.00055 -0.00112 -0.03326 -0.03439 -0.55285 D17 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D18 3.13224 -0.00016 0.00143 -0.00352 -0.00208 3.13016 D19 -3.13233 0.00016 -0.00142 0.00356 0.00212 -3.13021 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D21 -0.43724 0.00025 0.00335 0.02289 0.02623 -0.41101 D22 -2.99152 0.00016 0.00116 0.01692 0.01812 -2.97340 D23 0.74408 0.00009 0.00358 0.02265 0.02622 0.77030 D24 1.67233 0.00034 0.00296 0.02682 0.02975 1.70209 D25 -0.88195 0.00025 0.00077 0.02085 0.02164 -0.86031 D26 2.85366 0.00018 0.00319 0.02658 0.02974 2.88340 D27 -2.61872 0.00057 0.00264 0.03081 0.03344 -2.58527 D28 1.11019 0.00048 0.00045 0.02484 0.02533 1.13552 D29 -1.43739 0.00041 0.00287 0.03057 0.03343 -1.40396 D30 0.00013 0.00000 -0.00001 -0.00005 -0.00006 0.00007 D31 -2.52065 -0.00001 -0.00233 -0.00494 -0.00733 -2.52798 D32 2.52084 0.00001 0.00232 0.00486 0.00724 2.52808 D33 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00002 D34 2.76426 -0.00021 0.00248 -0.02701 -0.02456 2.73970 D35 0.65727 -0.00024 0.00083 -0.03285 -0.03204 0.62524 D36 -1.33093 -0.00048 0.00051 -0.03469 -0.03423 -1.36517 D37 0.22021 -0.00059 0.00042 -0.03552 -0.03509 0.18512 D38 -1.88678 -0.00062 -0.00122 -0.04136 -0.04257 -1.92934 D39 2.40820 -0.00086 -0.00155 -0.04320 -0.04476 2.36344 D40 -1.00439 0.00027 0.00245 -0.03127 -0.02875 -1.03314 D41 -3.11138 0.00024 0.00080 -0.03711 -0.03623 3.13558 D42 1.18360 0.00001 0.00047 -0.03895 -0.03842 1.14518 D43 0.00228 -0.00109 0.00002 -0.01825 -0.01817 -0.01589 D44 2.42576 -0.00041 0.00102 -0.00942 -0.00836 2.41741 D45 -2.50067 -0.00114 0.00074 -0.01152 -0.01080 -2.51146 D46 -0.07718 -0.00046 0.00174 -0.00269 -0.00099 -0.07817 D47 0.43701 -0.00025 -0.00334 -0.02279 -0.02613 0.41088 D48 -1.67267 -0.00034 -0.00295 -0.02668 -0.02959 -1.70226 D49 2.61842 -0.00057 -0.00263 -0.03069 -0.03331 2.58511 D50 2.99136 -0.00016 -0.00115 -0.01684 -0.01803 2.97333 D51 0.88168 -0.00025 -0.00076 -0.02072 -0.02149 0.86019 D52 -1.11042 -0.00048 -0.00044 -0.02473 -0.02521 -1.13563 D53 -0.74426 -0.00009 -0.00358 -0.02258 -0.02614 -0.77040 D54 -2.85394 -0.00018 -0.00318 -0.02646 -0.02961 -2.88354 D55 1.43715 -0.00041 -0.00286 -0.03047 -0.03333 1.40382 D56 -0.22026 0.00059 -0.00042 0.03554 0.03511 -0.18515 D57 1.88676 0.00062 0.00122 0.04136 0.04256 1.92932 D58 -2.40819 0.00085 0.00154 0.04318 0.04474 -2.36345 D59 -2.76438 0.00022 -0.00247 0.02705 0.02461 -2.73977 D60 -0.65736 0.00024 -0.00083 0.03287 0.03206 -0.62530 D61 1.33088 0.00047 -0.00051 0.03469 0.03423 1.36511 D62 1.00434 -0.00027 -0.00244 0.03130 0.02879 1.03313 D63 3.11136 -0.00024 -0.00079 0.03711 0.03624 -3.13559 D64 -1.18359 -0.00001 -0.00048 0.03894 0.03841 -1.14518 D65 -0.00227 0.00109 -0.00003 0.01825 0.01816 0.01589 D66 -2.42571 0.00041 -0.00103 0.00939 0.00831 -2.41740 D67 2.50065 0.00114 -0.00075 0.01151 0.01079 2.51143 D68 0.07721 0.00046 -0.00175 0.00265 0.00094 0.07815 D69 -0.45989 0.00017 0.00342 0.02333 0.02680 -0.43308 D70 2.69076 0.00032 0.00204 0.02677 0.02885 2.71961 D71 1.64734 -0.00023 0.00255 0.02233 0.02487 1.67221 D72 -1.48519 -0.00008 0.00117 0.02577 0.02691 -1.45828 D73 -2.63200 0.00039 0.00249 0.02973 0.03225 -2.59974 D74 0.51866 0.00054 0.00111 0.03317 0.03430 0.55295 D75 0.23174 -0.00052 0.00046 -0.03690 -0.03651 0.19524 D76 -1.86723 -0.00073 0.00021 -0.04570 -0.04550 -1.91273 D77 2.41483 -0.00070 -0.00094 -0.04385 -0.04484 2.36999 D78 -2.92252 -0.00011 -0.00130 -0.01987 -0.02120 -2.94372 D79 1.26169 -0.00032 -0.00155 -0.02867 -0.03019 1.23150 D80 -0.73943 -0.00029 -0.00270 -0.02682 -0.02953 -0.76896 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.083822 0.001800 NO RMS Displacement 0.026149 0.001200 NO Predicted change in Energy=-5.768662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476558 -0.664394 -0.542072 2 6 0 -2.539810 -0.668210 0.080589 3 6 0 -1.301282 -1.485498 -0.180560 4 6 0 0.011306 -0.765462 0.147491 5 6 0 0.011516 0.764292 0.153264 6 6 0 1.249716 -1.510110 -0.336567 7 6 0 -1.300903 1.487144 -0.169246 8 6 0 -2.539637 0.668201 0.085652 9 6 0 2.476728 0.667789 -0.537067 10 6 0 1.250106 1.512252 -0.325184 11 6 0 0.039554 -0.005496 1.449615 12 1 0 -0.862949 -0.007622 2.049110 13 17 0 1.446554 -0.009911 2.563427 14 1 0 3.409036 -1.201728 -0.700133 15 1 0 -3.464836 -1.211186 0.260238 16 1 0 -1.278546 -1.761955 -1.246712 17 1 0 -1.347001 -2.436594 0.367669 18 1 0 0.996537 -1.990740 -1.294238 19 1 0 1.474987 -2.335927 0.352740 20 1 0 -1.278121 1.771806 -1.233236 21 1 0 -1.346377 2.434005 0.386292 22 1 0 -3.464526 1.210038 0.269398 23 1 0 3.409341 1.206062 -0.691091 24 1 0 0.997040 2.000151 -1.279202 25 1 0 1.475612 2.332793 0.370322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.054867 0.000000 3 C 3.882909 1.506688 0.000000 4 C 2.561871 2.553846 1.532631 0.000000 5 C 2.932758 2.926877 2.626106 1.529765 0.000000 6 C 1.504198 3.904270 2.555882 1.523966 2.635523 7 C 4.363178 2.498571 2.972664 2.626109 1.532635 8 C 5.228008 1.336420 2.498562 2.926863 2.553857 9 C 1.332193 5.228006 4.363153 2.932769 2.561862 10 C 2.507791 4.391188 3.939163 2.635532 1.523962 11 C 3.215581 2.994418 2.577930 1.507937 1.507941 12 H 4.277602 2.668954 2.710661 2.225937 2.225931 13 Cl 3.336672 4.742250 4.154206 2.909904 2.909916 14 H 1.087761 6.023532 4.747376 3.528932 4.017046 15 H 6.020204 1.087552 2.224975 3.506415 3.999872 16 H 3.975169 2.132790 1.101646 2.144882 3.163244 17 H 4.311372 2.152299 1.098740 2.164754 3.483850 18 H 2.124950 4.018083 2.602983 2.133206 3.264312 19 H 2.144262 4.355909 2.952170 2.156583 3.434079 20 H 4.528841 3.044942 3.423257 3.163346 2.144907 21 H 5.007671 3.337885 3.960538 3.483808 2.164744 22 H 6.282394 2.102038 3.485399 3.999859 3.506429 23 H 2.095446 6.284964 5.449321 4.017059 3.528924 24 H 3.135624 4.634489 4.317296 3.264313 2.133205 25 H 3.288995 5.021312 4.753310 3.434098 2.156591 6 7 8 9 10 6 C 0.000000 7 C 3.939186 0.000000 8 C 4.391185 1.506687 0.000000 9 C 2.507789 3.882927 5.054868 0.000000 10 C 3.022384 2.555893 3.904275 1.504198 0.000000 11 C 2.630362 2.577889 2.994410 3.215592 2.630382 12 H 3.523106 2.710577 2.668930 4.277607 3.523107 13 Cl 3.270980 4.154178 4.742249 3.336704 3.271031 14 H 2.211322 5.449348 6.284966 2.095443 3.488158 15 H 4.761568 3.485405 2.102039 6.282390 5.476359 16 H 2.698869 3.423167 3.044865 4.528723 4.238363 17 H 2.845569 3.960571 3.337913 5.007659 4.776860 18 H 1.101017 4.317350 4.634500 3.135610 3.643394 19 H 1.099029 4.753305 5.021287 3.289005 3.913903 20 H 4.238508 1.101646 2.132799 3.975223 2.698862 21 H 4.776847 1.098743 2.152282 4.311408 2.845619 22 H 5.476357 2.224964 1.087553 6.020209 4.761577 23 H 3.488159 4.747391 6.023534 1.087762 2.211320 24 H 3.643397 2.603021 4.018084 2.124954 1.101017 25 H 3.913902 2.952167 4.355930 2.144254 1.099031 11 12 13 14 15 11 C 0.000000 12 H 1.083471 0.000000 13 Cl 1.794504 2.366079 0.000000 14 H 4.172025 5.218627 3.990311 0.000000 15 H 3.892179 3.379119 5.556032 6.940642 0.000000 16 H 3.477458 3.756707 5.001298 4.752476 2.711846 17 H 3.000564 2.993569 4.302801 5.028418 2.449161 18 H 3.519339 4.309109 4.359791 2.606847 4.788314 19 H 2.948646 3.710070 3.209096 2.476993 5.067095 20 H 3.477464 3.756663 5.001301 5.576338 3.988787 21 H 3.000437 2.993360 4.302686 6.083816 4.217959 22 H 3.892174 3.379094 5.556038 7.348637 2.421241 23 H 4.172044 5.218638 3.990364 2.407806 7.348634 24 H 3.519352 4.309102 4.359840 4.050318 5.708843 25 H 2.948682 3.710085 3.209176 4.168553 6.081112 16 17 18 19 20 16 H 0.000000 17 H 1.751014 0.000000 18 H 2.287052 2.907386 0.000000 19 H 3.235681 2.823822 1.749458 0.000000 20 H 3.533787 4.503140 4.397107 5.193110 0.000000 21 H 4.503041 4.870635 5.281268 5.541974 1.751010 22 H 3.988714 4.217997 5.708856 6.081086 2.711800 23 H 5.576210 6.083806 4.050303 4.168572 4.752503 24 H 4.396907 5.281233 3.990920 4.657601 2.287053 25 H 5.192990 5.542040 4.657597 4.668753 3.235606 21 22 23 24 25 21 H 0.000000 22 H 2.449146 0.000000 23 H 5.028463 6.940649 0.000000 24 H 2.907524 4.788320 2.606846 0.000000 25 H 2.823848 5.067122 2.476980 1.749460 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 -2.065459 1.299069 0.666095 2 6 0 2.790347 -0.105503 0.668226 3 6 0 1.607775 0.344316 1.486331 4 6 0 0.260436 0.229658 0.764883 5 6 0 0.260434 0.229676 -0.764883 6 6 0 -0.886877 0.899857 1.511192 7 6 0 1.607784 0.344252 -1.486333 8 6 0 2.790352 -0.105509 -0.668194 9 6 0 -2.065444 1.299104 -0.666098 10 6 0 -0.886854 0.899912 -1.511192 11 6 0 0.028118 -1.048951 -0.000011 12 1 0 0.824997 -1.783044 -0.000034 13 17 0 -1.536674 -1.927398 -0.000001 14 1 0 -2.961820 1.599948 1.203898 15 1 0 3.675165 -0.430545 1.210642 16 1 0 1.752950 1.399719 1.766818 17 1 0 1.565932 -0.207806 2.435351 18 1 0 -0.486453 1.803940 1.995477 19 1 0 -1.218449 0.251541 2.334363 20 1 0 1.752982 1.399613 -1.766968 21 1 0 1.565930 -0.207994 -2.435284 22 1 0 3.675180 -0.430542 -1.210599 23 1 0 -2.961791 1.600016 -1.203908 24 1 0 -0.486410 1.804004 -1.995443 25 1 0 -1.218434 0.251630 -2.334390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264356 0.7205053 0.6822443 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 809.7134236121 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) = -887.152406203 A.U. after 10 cycles Convg = 0.9201D-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 -0.000034957 -0.000240606 0.000141891 2 6 0.000349708 0.000379936 0.000175293 3 6 0.000185292 0.000229094 -0.000445217 4 6 -0.001367595 -0.000090966 -0.000655918 5 6 -0.001372633 0.000096520 -0.000650815 6 6 0.000513718 0.000584906 -0.001015635 7 6 0.000186838 -0.000221919 -0.000447520 8 6 0.000348128 -0.000381274 0.000174043 9 6 -0.000033854 0.000240323 0.000144082 10 6 0.000515101 -0.000577779 -0.001019760 11 6 0.002508668 -0.000011677 0.002920595 12 1 -0.000605033 0.000002504 -0.000731936 13 17 -0.001243263 0.000002304 -0.000516792 14 1 0.000023530 -0.000003268 -0.000563349 15 1 -0.000280421 0.000078903 -0.000369213 16 1 -0.000189608 -0.000450012 0.000356389 17 1 -0.000072743 0.000126913 0.000476271 18 1 0.000345319 -0.000527387 0.000446764 19 1 0.000199401 0.000214512 0.000615101 20 1 -0.000188945 0.000445204 0.000359573 21 1 -0.000072748 -0.000130871 0.000473650 22 1 -0.000280263 -0.000076331 -0.000368522 23 1 0.000023157 0.000006733 -0.000562712 24 1 0.000345393 0.000523970 0.000450589 25 1 0.000197810 -0.000219731 0.000613147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920595 RMS 0.000644821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001298641 RMS 0.000271481 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= -7.85D-04 DEPred=-5.77D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 8.4853D-01 7.7420D-01 Trust test= 1.36D+00 RLast= 2.58D-01 DXMaxT set to 7.74D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00419 0.00851 0.01069 0.01220 0.01560 Eigenvalues --- 0.01630 0.01844 0.01888 0.02002 0.02082 Eigenvalues --- 0.02754 0.02920 0.03206 0.03829 0.04047 Eigenvalues --- 0.04359 0.04534 0.05691 0.05915 0.05920 Eigenvalues --- 0.05926 0.07673 0.09754 0.09789 0.09825 Eigenvalues --- 0.09956 0.09978 0.10231 0.10262 0.10508 Eigenvalues --- 0.11460 0.11633 0.15567 0.15999 0.16000 Eigenvalues --- 0.16016 0.16055 0.17979 0.18259 0.19857 Eigenvalues --- 0.21812 0.22029 0.23183 0.24605 0.27604 Eigenvalues --- 0.29676 0.30616 0.30889 0.31373 0.32069 Eigenvalues --- 0.32200 0.32269 0.32302 0.32305 0.32320 Eigenvalues --- 0.32418 0.32453 0.32592 0.32857 0.33285 Eigenvalues --- 0.33592 0.34099 0.34162 0.34251 0.34289 Eigenvalues --- 0.35188 0.37377 0.56463 0.57458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.55509515D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88515 -0.88515 Iteration 1 RMS(Cart)= 0.04671446 RMS(Int)= 0.00108971 Iteration 2 RMS(Cart)= 0.00137023 RMS(Int)= 0.00024516 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00024516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84252 -0.00004 -0.00545 0.00086 -0.00448 2.83804 R2 2.51748 0.00008 -0.00264 0.00130 -0.00116 2.51632 R3 2.05557 0.00010 0.00067 0.00027 0.00095 2.05652 R4 2.84723 -0.00009 -0.00476 0.00126 -0.00341 2.84382 R5 2.52547 -0.00046 0.00028 -0.00121 -0.00077 2.52470 R6 2.05518 0.00014 0.00037 0.00056 0.00093 2.05611 R7 2.89625 0.00001 -0.00573 0.00267 -0.00314 2.89312 R8 2.08181 -0.00023 0.00040 -0.00142 -0.00102 2.08079 R9 2.07632 0.00013 0.00056 0.00050 0.00107 2.07738 R10 2.89084 0.00018 0.00582 0.00003 0.00516 2.89600 R11 2.87988 0.00091 -0.00147 0.00440 0.00285 2.88272 R12 2.84959 0.00068 -0.00994 0.00529 -0.00448 2.84511 R13 2.89626 0.00001 -0.00573 0.00267 -0.00314 2.89312 R14 2.87987 0.00091 -0.00146 0.00440 0.00285 2.88272 R15 2.84960 0.00068 -0.00996 0.00530 -0.00449 2.84510 R16 2.08062 -0.00024 0.00075 -0.00149 -0.00075 2.07987 R17 2.07686 0.00027 0.00034 0.00119 0.00154 2.07840 R18 2.84722 -0.00009 -0.00476 0.00126 -0.00340 2.84383 R19 2.08181 -0.00023 0.00040 -0.00142 -0.00102 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 0.00086 -0.00449 2.83803 R23 2.05557 0.00010 0.00068 0.00027 0.00095 2.05652 R24 2.08062 -0.00024 0.00076 -0.00150 -0.00074 2.07988 R25 2.07687 0.00027 0.00036 0.00119 0.00154 2.07841 R26 2.04746 0.00010 0.00569 -0.00183 0.00385 2.05132 R27 3.39112 -0.00130 -0.00773 -0.00606 -0.01379 3.37733 A1 2.16738 -0.00003 0.00370 0.00078 0.00381 2.17119 A2 2.02784 0.00007 -0.00159 -0.00031 -0.00160 2.02624 A3 2.08796 -0.00004 -0.00206 -0.00044 -0.00220 2.08575 A4 2.14479 0.00012 0.00806 0.00294 0.01051 2.15530 A5 2.04540 0.00011 -0.00505 0.00064 -0.00418 2.04122 A6 2.09295 -0.00023 -0.00302 -0.00359 -0.00637 2.08657 A7 1.99551 -0.00002 -0.00529 0.00596 -0.00012 1.99539 A8 1.89740 -0.00011 0.00639 -0.00370 0.00291 1.90031 A9 1.92715 -0.00002 -0.00227 -0.00282 -0.00485 1.92230 A10 1.88322 0.00019 -0.00221 0.00445 0.00241 1.88563 A11 1.91294 -0.00001 0.00076 -0.00208 -0.00106 1.91188 A12 1.84057 -0.00004 0.00344 -0.00232 0.00103 1.84161 A13 2.06091 -0.00004 0.00651 0.00227 0.00851 2.06942 A14 1.98058 0.00029 -0.00299 0.00187 -0.00061 1.97997 A15 2.02377 -0.00025 0.00479 -0.00201 0.00248 2.02626 A16 2.08255 -0.00023 0.00085 0.00033 0.00073 2.08328 A17 2.10054 -0.00002 -0.00529 -0.00455 -0.01000 2.09054 A18 2.06091 -0.00004 0.00650 0.00228 0.00850 2.06941 A19 2.08257 -0.00023 0.00086 0.00031 0.00073 2.08330 A20 1.98059 0.00029 -0.00300 0.00186 -0.00063 1.97996 A21 2.02371 -0.00025 0.00482 -0.00198 0.00255 2.02626 A22 2.10056 -0.00002 -0.00531 -0.00455 -0.01002 2.09054 A23 2.01690 0.00030 0.00145 0.00371 0.00412 2.02102 A24 1.89036 -0.00023 0.00191 0.00091 0.00307 1.89343 A25 1.91875 -0.00010 -0.00530 -0.00371 -0.00872 1.91003 A26 1.87834 0.00013 0.00432 0.00328 0.00778 1.88612 A27 1.91188 -0.00013 -0.00303 -0.00280 -0.00548 1.90640 A28 1.83865 0.00000 0.00100 -0.00165 -0.00075 1.83790 A29 1.99552 -0.00002 -0.00530 0.00595 -0.00013 1.99539 A30 1.88325 0.00019 -0.00223 0.00444 0.00237 1.88562 A31 1.91292 -0.00001 0.00078 -0.00207 -0.00102 1.91190 A32 1.89742 -0.00011 0.00637 -0.00371 0.00288 1.90030 A33 1.92713 -0.00002 -0.00227 -0.00280 -0.00483 1.92230 A34 1.84056 -0.00003 0.00346 -0.00231 0.00106 1.84162 A35 2.14480 0.00012 0.00805 0.00293 0.01050 2.15530 A36 2.09295 -0.00023 -0.00302 -0.00359 -0.00637 2.08658 A37 2.04538 0.00011 -0.00505 0.00064 -0.00417 2.04122 A38 2.16739 -0.00003 0.00369 0.00078 0.00379 2.17118 A39 2.08796 -0.00004 -0.00205 -0.00045 -0.00220 2.08576 A40 2.02783 0.00007 -0.00159 -0.00030 -0.00159 2.02624 A41 2.01690 0.00030 0.00144 0.00372 0.00412 2.02102 A42 1.87834 0.00013 0.00433 0.00328 0.00778 1.88612 A43 1.91189 -0.00013 -0.00303 -0.00282 -0.00549 1.90640 A44 1.89036 -0.00023 0.00189 0.00091 0.00305 1.89342 A45 1.91874 -0.00010 -0.00527 -0.00370 -0.00869 1.91005 A46 1.83865 0.00000 0.00098 -0.00164 -0.00076 1.83789 A47 2.05014 -0.00032 -0.01755 -0.00210 -0.01962 2.03052 A48 2.15246 0.00028 -0.00036 0.00114 0.00081 2.15327 A49 2.05013 -0.00032 -0.01754 -0.00209 -0.01960 2.03053 A50 2.15247 0.00028 -0.00035 0.00113 0.00081 2.15328 A51 1.88564 0.00013 0.01906 0.00206 0.02115 1.90679 D1 -0.19526 0.00024 0.03237 0.02849 0.06099 -0.13426 D2 1.91271 0.00044 0.04035 0.03591 0.07626 1.98897 D3 -2.37001 0.00026 0.03978 0.03249 0.07244 -2.29757 D4 2.94371 0.00026 0.01876 0.04196 0.06077 3.00448 D5 -1.23150 0.00045 0.02673 0.04938 0.07603 -1.15547 D6 0.76896 0.00027 0.02616 0.04595 0.07221 0.84117 D7 0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00003 D8 3.13889 0.00002 -0.01405 0.01389 -0.00023 3.13866 D9 -3.13886 -0.00002 0.01401 -0.01390 0.00018 -3.13869 D10 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 D11 0.43318 -0.00013 -0.02379 -0.02853 -0.05247 0.38071 D12 -1.67206 -0.00028 -0.02213 -0.03549 -0.05760 -1.72966 D13 2.59987 -0.00017 -0.02865 -0.02904 -0.05782 2.54205 D14 -2.71955 -0.00018 -0.02558 -0.03031 -0.05598 -2.77553 D15 1.45840 -0.00033 -0.02392 -0.03727 -0.06111 1.39729 D16 -0.55285 -0.00022 -0.03044 -0.03083 -0.06133 -0.61418 D17 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 D18 3.13016 -0.00005 -0.00184 -0.00179 -0.00356 3.12659 D19 -3.13021 0.00005 0.00187 0.00182 0.00363 -3.12658 D20 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D21 -0.41101 0.00016 0.02322 0.02719 0.05039 -0.36062 D22 -2.97340 0.00021 0.01604 0.01983 0.03600 -2.93740 D23 0.77030 0.00018 0.02321 0.02841 0.05162 0.82192 D24 1.70209 0.00015 0.02634 0.02956 0.05577 1.75786 D25 -0.86031 0.00019 0.01915 0.02220 0.04138 -0.81893 D26 2.88340 0.00016 0.02633 0.03078 0.05700 2.94040 D27 -2.58527 0.00020 0.02960 0.02814 0.05774 -2.52753 D28 1.13552 0.00025 0.02242 0.02078 0.04335 1.17886 D29 -1.40396 0.00022 0.02959 0.02936 0.05896 -1.34500 D30 0.00007 0.00000 -0.00005 -0.00003 -0.00009 -0.00001 D31 -2.52798 -0.00013 -0.00649 -0.00836 -0.01505 -2.54303 D32 2.52808 0.00013 0.00641 0.00834 0.01494 2.54302 D33 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 D34 2.73970 -0.00022 -0.02174 -0.01888 -0.04072 2.69899 D35 0.62524 -0.00022 -0.02836 -0.02496 -0.05339 0.57185 D36 -1.36517 -0.00022 -0.03030 -0.02335 -0.05383 -1.41900 D37 0.18512 -0.00025 -0.03106 -0.02705 -0.05803 0.12709 D38 -1.92934 -0.00025 -0.03768 -0.03313 -0.07070 -2.00005 D39 2.36344 -0.00025 -0.03962 -0.03152 -0.07115 2.29229 D40 -1.03314 -0.00027 -0.02545 -0.02677 -0.05207 -1.08521 D41 3.13558 -0.00027 -0.03207 -0.03286 -0.06474 3.07084 D42 1.14518 -0.00027 -0.03401 -0.03124 -0.06518 1.07999 D43 -0.01589 -0.00043 -0.01608 -0.00643 -0.02229 -0.03818 D44 2.41741 -0.00026 -0.00740 -0.00398 -0.01113 2.40627 D45 -2.51146 -0.00057 -0.00956 0.00036 -0.00944 -2.52090 D46 -0.07817 -0.00039 -0.00088 0.00282 0.00172 -0.07645 D47 0.41088 -0.00016 -0.02313 -0.02713 -0.05024 0.36064 D48 -1.70226 -0.00014 -0.02619 -0.02948 -0.05555 -1.75781 D49 2.58511 -0.00020 -0.02949 -0.02806 -0.05754 2.52756 D50 2.97333 -0.00020 -0.01596 -0.01981 -0.03591 2.93742 D51 0.86019 -0.00019 -0.01902 -0.02216 -0.04122 0.81897 D52 -1.13563 -0.00025 -0.02232 -0.02074 -0.04321 -1.17884 D53 -0.77040 -0.00018 -0.02314 -0.02836 -0.05150 -0.82190 D54 -2.88354 -0.00016 -0.02621 -0.03071 -0.05681 -2.94035 D55 1.40382 -0.00022 -0.02950 -0.02929 -0.05880 1.34502 D56 -0.18515 0.00025 0.03108 0.02703 0.05804 -0.12710 D57 1.92932 0.00025 0.03768 0.03313 0.07070 2.00002 D58 -2.36345 0.00025 0.03960 0.03151 0.07112 -2.29233 D59 -2.73977 0.00022 0.02178 0.01890 0.04078 -2.69899 D60 -0.62530 0.00022 0.02838 0.02499 0.05344 -0.57186 D61 1.36511 0.00022 0.03030 0.02337 0.05386 1.41897 D62 1.03313 0.00027 0.02548 0.02675 0.05208 1.08521 D63 -3.13559 0.00027 0.03208 0.03284 0.06473 -3.07086 D64 -1.14518 0.00027 0.03400 0.03122 0.06516 -1.08002 D65 0.01589 0.00043 0.01607 0.00643 0.02229 0.03817 D66 -2.41740 0.00026 0.00736 0.00398 0.01110 -2.40630 D67 2.51143 0.00057 0.00955 -0.00033 0.00946 2.52090 D68 0.07815 0.00039 0.00083 -0.00278 -0.00173 0.07642 D69 -0.43308 0.00013 0.02373 0.02849 0.05236 -0.38073 D70 2.71961 0.00018 0.02554 0.03028 0.05590 2.77551 D71 1.67221 0.00028 0.02201 0.03541 0.05741 1.72962 D72 -1.45828 0.00033 0.02382 0.03721 0.06095 -1.39733 D73 -2.59974 0.00017 0.02855 0.02898 0.05765 -2.54209 D74 0.55295 0.00022 0.03036 0.03077 0.06120 0.61415 D75 0.19524 -0.00024 -0.03231 -0.02848 -0.06093 0.13431 D76 -1.91273 -0.00044 -0.04028 -0.03591 -0.07619 -1.98892 D77 2.36999 -0.00026 -0.03969 -0.03250 -0.07235 2.29764 D78 -2.94372 -0.00026 -0.01876 -0.04193 -0.06075 -3.00447 D79 1.23150 -0.00045 -0.02673 -0.04936 -0.07601 1.15548 D80 -0.76896 -0.00027 -0.02614 -0.04595 -0.07218 -0.84114 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.179403 0.001800 NO RMS Displacement 0.046615 0.001200 NO Predicted change in Energy=-4.712696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461507 -0.663901 -0.586591 2 6 0 -2.536912 -0.667840 0.039476 3 6 0 -1.297723 -1.497619 -0.161909 4 6 0 0.009303 -0.766862 0.156756 5 6 0 0.009511 0.765622 0.162567 6 6 0 1.252807 -1.513252 -0.316173 7 6 0 -1.297321 1.499118 -0.150565 8 6 0 -2.536732 0.668165 0.044538 9 6 0 2.461690 0.667669 -0.581524 10 6 0 1.253209 1.515258 -0.304686 11 6 0 0.042801 -0.005534 1.455213 12 1 0 -0.872665 -0.007626 2.038523 13 17 0 1.446428 -0.009931 2.561524 14 1 0 3.385790 -1.199206 -0.795069 15 1 0 -3.473742 -1.204858 0.172907 16 1 0 -1.256646 -1.827707 -1.211569 17 1 0 -1.358422 -2.419356 0.434064 18 1 0 0.994831 -2.056630 -1.237888 19 1 0 1.509079 -2.291492 0.417533 20 1 0 -1.256150 1.837096 -1.197707 21 1 0 -1.357787 2.416346 0.452350 22 1 0 -3.473416 1.204412 0.182038 23 1 0 3.386119 1.204297 -0.785927 24 1 0 0.995384 2.065661 -1.222270 25 1 0 1.509658 2.287871 0.434886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.037476 0.000000 3 C 3.873919 1.504885 0.000000 4 C 2.564463 2.550837 1.530971 0.000000 5 C 2.935483 2.924763 2.633706 1.532495 0.000000 6 C 1.501825 3.899126 2.555239 1.525472 2.639744 7 C 4.358619 2.503679 2.996759 2.633700 1.530973 8 C 5.211058 1.336015 2.503675 2.924755 2.550840 9 C 1.331580 5.211070 4.358640 2.935497 2.564459 10 C 2.507627 4.387412 3.950326 2.639754 1.525472 11 C 3.233040 3.016269 2.576511 1.505567 1.505564 12 H 4.294022 2.683615 2.691218 2.212544 2.212545 13 Cl 3.371749 4.760312 4.142544 2.901927 2.901931 14 H 1.088262 6.004766 4.735529 3.534623 4.022049 15 H 6.008048 1.088045 2.221006 3.510513 4.001993 16 H 3.945846 2.132953 1.101105 2.144838 3.196366 17 H 4.326109 2.147638 1.099303 2.162940 3.476930 18 H 2.124857 4.004198 2.593458 2.140047 3.301096 19 H 2.136454 4.375982 2.973907 2.154490 3.414624 20 H 4.522104 3.073382 3.492124 3.196331 2.144831 21 H 5.015409 3.327612 3.962328 3.476941 2.162953 22 H 6.269345 2.098259 3.486102 4.001985 3.510512 23 H 2.093993 6.266457 5.443173 4.022065 3.534623 24 H 3.162928 4.641244 4.368029 3.301099 2.140052 25 H 3.265332 5.026660 4.750526 3.414647 2.154494 6 7 8 9 10 6 C 0.000000 7 C 3.950311 0.000000 8 C 4.387403 1.504888 0.000000 9 C 2.507634 3.873913 5.037478 0.000000 10 C 3.028533 2.555234 3.899126 1.501823 0.000000 11 C 2.622048 2.576514 3.016267 3.233036 2.622049 12 H 3.511286 2.691230 2.683615 4.294018 3.511288 13 Cl 3.252476 4.142561 4.760315 3.371743 3.252490 14 H 2.208525 5.443149 6.266441 2.093988 3.486645 15 H 4.761782 3.486105 2.098257 6.269360 5.474595 16 H 2.682903 3.492155 3.073403 4.522155 4.277526 17 H 2.863983 3.962318 3.327602 5.015417 4.779912 18 H 1.100622 4.368017 4.641235 3.162957 3.700812 19 H 1.099844 4.750509 5.026657 3.265305 3.883093 20 H 4.277476 1.101104 2.132947 3.945831 2.682899 21 H 4.779913 1.099304 2.147640 4.326104 2.863977 22 H 5.474586 2.221005 1.088045 6.008045 4.761776 23 H 3.486655 4.735527 6.004771 1.088264 2.208528 24 H 3.700798 2.593458 4.004203 2.124851 1.100626 25 H 3.883118 2.973890 4.375968 2.136471 1.099847 11 12 13 14 15 11 C 0.000000 12 H 1.085510 0.000000 13 Cl 1.787208 2.377336 0.000000 14 H 4.202879 5.252004 4.054900 0.000000 15 H 3.930491 3.417527 5.598340 6.927495 0.000000 16 H 3.481465 3.744761 4.984691 4.703264 2.687048 17 H 2.971988 2.937123 4.265982 5.050454 2.453117 18 H 3.516553 4.291948 4.339176 2.578362 4.762772 19 H 2.907293 3.676459 3.131476 2.487074 5.105792 20 H 3.481457 3.744762 4.984702 5.561372 4.006217 21 H 2.972016 2.937163 4.266035 6.093422 4.203388 22 H 3.930486 3.417525 5.598343 7.333541 2.409287 23 H 4.202877 5.252001 4.054895 2.403521 7.333558 24 H 3.516558 4.291958 4.339196 4.068894 5.711033 25 H 2.907309 3.676469 3.131530 4.146368 6.091147 16 17 18 19 20 16 H 0.000000 17 H 1.751718 0.000000 18 H 2.263238 2.909432 0.000000 19 H 3.243193 2.870398 1.749294 0.000000 20 H 3.664829 4.559662 4.497736 5.225010 0.000000 21 H 4.559697 4.835737 5.329092 5.512156 1.751727 22 H 4.006239 4.203381 5.711025 6.091145 2.687053 23 H 5.561428 6.093432 4.068928 4.146340 4.703261 24 H 4.497785 5.329093 4.122321 4.683761 2.263239 25 H 5.225058 5.512157 4.683792 4.579396 3.243186 21 22 23 24 25 21 H 0.000000 22 H 2.453107 0.000000 23 H 5.050449 6.927494 0.000000 24 H 2.909424 4.762773 2.578363 0.000000 25 H 2.870375 5.105766 2.487091 1.749292 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 -2.041949 1.341203 0.665963 2 6 0 2.792569 -0.074286 0.667995 3 6 0 1.600769 0.319014 1.498422 4 6 0 0.260182 0.215769 0.766275 5 6 0 0.260176 0.215975 -0.766219 6 6 0 -0.892495 0.878143 1.514379 7 6 0 1.600764 0.319435 -1.498337 8 6 0 2.792565 -0.074103 -0.668020 9 6 0 -2.041960 1.341365 -0.665617 10 6 0 -0.892500 0.878546 -1.514153 11 6 0 0.020523 -1.057767 -0.000145 12 1 0 0.831204 -1.779660 -0.000241 13 17 0 -1.541624 -1.925988 -0.000244 14 1 0 -2.921527 1.692401 1.201980 15 1 0 3.695718 -0.357536 1.204589 16 1 0 1.727433 1.360503 1.832621 17 1 0 1.564935 -0.282560 2.417820 18 1 0 -0.491176 1.744794 2.061398 19 1 0 -1.263108 0.191723 2.289705 20 1 0 1.727424 1.361029 -1.832208 21 1 0 1.564944 -0.281862 -2.417917 22 1 0 3.695709 -0.357208 -1.204699 23 1 0 -2.921545 1.692697 -1.201541 24 1 0 -0.491186 1.745361 -2.060923 25 1 0 -1.263084 0.192345 -2.289690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191363 0.7208905 0.6830924 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 809.7177629753 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) = -887.153021531 A.U. after 11 cycles Convg = 0.4659D-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 0.000708142 -0.000180347 -0.000331332 2 6 -0.000721235 0.000120393 0.000088197 3 6 0.000486174 0.000682726 0.000156316 4 6 0.000952169 -0.000654210 -0.002330128 5 6 0.000949267 0.000674617 -0.002325605 6 6 0.000065481 -0.000335053 0.000018409 7 6 0.000485185 -0.000686315 0.000151538 8 6 -0.000720834 -0.000119663 0.000087239 9 6 0.000708122 0.000183223 -0.000331603 10 6 0.000064644 0.000337810 0.000020379 11 6 -0.003084134 -0.000010825 0.002640030 12 1 0.001387993 -0.000003410 0.000898109 13 17 -0.000256042 -0.000001779 0.000601795 14 1 -0.000217641 -0.000021846 -0.000325798 15 1 -0.000007375 0.000029915 -0.000272306 16 1 -0.000537883 -0.000304190 0.000235926 17 1 0.000100472 -0.000026966 0.000096552 18 1 0.000233159 -0.000030151 0.000379802 19 1 -0.000083031 -0.000038991 0.000212448 20 1 -0.000537847 0.000304072 0.000238519 21 1 0.000101408 0.000025616 0.000096060 22 1 -0.000007606 -0.000028296 -0.000272775 23 1 -0.000218766 0.000023278 -0.000325446 24 1 0.000232839 0.000025866 0.000381662 25 1 -0.000082660 0.000034524 0.000212015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084134 RMS 0.000722198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001986213 RMS 0.000396313 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= -6.15D-04 DEPred=-4.71D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 1.3020D+00 1.3877D+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 0.00838 0.01070 0.01220 0.01554 Eigenvalues --- 0.01627 0.01840 0.01881 0.02003 0.02079 Eigenvalues --- 0.02757 0.02924 0.03207 0.03828 0.04113 Eigenvalues --- 0.04333 0.04562 0.05705 0.05899 0.05903 Eigenvalues --- 0.05919 0.08132 0.09759 0.09833 0.09851 Eigenvalues --- 0.10020 0.10055 0.10229 0.10253 0.10584 Eigenvalues --- 0.11453 0.11677 0.15583 0.15998 0.16000 Eigenvalues --- 0.16014 0.16061 0.18239 0.18445 0.19981 Eigenvalues --- 0.21874 0.22022 0.23263 0.24984 0.27671 Eigenvalues --- 0.29819 0.30681 0.31002 0.31369 0.32132 Eigenvalues --- 0.32200 0.32269 0.32304 0.32309 0.32321 Eigenvalues --- 0.32420 0.32453 0.32689 0.32807 0.33333 Eigenvalues --- 0.33593 0.34123 0.34162 0.34260 0.34289 Eigenvalues --- 0.35121 0.38271 0.56512 0.57477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.66749801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91908 -1.53124 0.61216 Iteration 1 RMS(Cart)= 0.03767845 RMS(Int)= 0.00068016 Iteration 2 RMS(Cart)= 0.00089990 RMS(Int)= 0.00016104 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83804 0.00059 -0.00035 -0.00001 -0.00029 2.83774 R2 2.51632 0.00034 0.00076 -0.00021 0.00067 2.51699 R3 2.05652 -0.00011 0.00040 -0.00038 0.00003 2.05654 R4 2.84382 0.00056 0.00016 -0.00028 -0.00006 2.84376 R5 2.52470 -0.00018 -0.00090 0.00059 -0.00020 2.52450 R6 2.05611 -0.00004 0.00060 -0.00037 0.00024 2.05634 R7 2.89312 0.00036 0.00108 -0.00261 -0.00158 2.89153 R8 2.08079 -0.00015 -0.00122 0.00068 -0.00053 2.08025 R9 2.07738 0.00007 0.00059 0.00056 0.00115 2.07853 R10 2.89600 0.00016 0.00071 0.00071 0.00104 2.89703 R11 2.88272 0.00072 0.00363 -0.00217 0.00140 2.88412 R12 2.84511 0.00199 0.00276 0.00275 0.00559 2.85070 R13 2.89312 0.00036 0.00108 -0.00262 -0.00159 2.89153 R14 2.88272 0.00072 0.00363 -0.00217 0.00140 2.88413 R15 2.84510 0.00199 0.00276 0.00275 0.00559 2.85069 R16 2.07987 -0.00036 -0.00120 -0.00021 -0.00142 2.07846 R17 2.07840 0.00015 0.00118 0.00029 0.00147 2.07987 R18 2.84383 0.00056 0.00017 -0.00028 -0.00006 2.84377 R19 2.08079 -0.00015 -0.00122 0.00069 -0.00053 2.08026 R20 2.07738 0.00007 0.00058 0.00056 0.00115 2.07853 R21 2.05611 -0.00004 0.00060 -0.00037 0.00023 2.05634 R22 2.83803 0.00059 -0.00035 -0.00001 -0.00029 2.83774 R23 2.05652 -0.00011 0.00040 -0.00038 0.00002 2.05654 R24 2.07988 -0.00036 -0.00120 -0.00022 -0.00142 2.07846 R25 2.07841 0.00015 0.00117 0.00029 0.00146 2.07987 R26 2.05132 -0.00069 -0.00039 0.00014 -0.00025 2.05107 R27 3.37733 0.00017 -0.00733 0.00206 -0.00527 3.37206 A1 2.17119 -0.00024 0.00094 0.00165 0.00214 2.17333 A2 2.02624 0.00003 -0.00037 -0.00246 -0.00257 2.02366 A3 2.08575 0.00021 -0.00060 0.00078 0.00044 2.08619 A4 2.15530 -0.00023 0.00409 0.00114 0.00492 2.16021 A5 2.04122 0.00012 -0.00035 -0.00298 -0.00318 2.03804 A6 2.08657 0.00011 -0.00377 0.00180 -0.00182 2.08475 A7 1.99539 0.00050 0.00355 0.00000 0.00307 1.99847 A8 1.90031 -0.00045 -0.00175 -0.00132 -0.00298 1.89733 A9 1.92230 -0.00009 -0.00289 0.00042 -0.00229 1.92001 A10 1.88563 0.00029 0.00374 0.00322 0.00705 1.89269 A11 1.91188 -0.00023 -0.00150 -0.00139 -0.00270 1.90919 A12 1.84161 -0.00006 -0.00143 -0.00094 -0.00244 1.83917 A13 2.06942 -0.00023 0.00332 0.00147 0.00463 2.07405 A14 1.97997 0.00043 0.00151 0.00077 0.00256 1.98253 A15 2.02626 -0.00113 -0.00103 -0.00557 -0.00674 2.01952 A16 2.08328 -0.00020 0.00009 0.00178 0.00159 2.08487 A17 2.09054 0.00061 -0.00554 0.00042 -0.00531 2.08523 A18 2.06941 -0.00023 0.00332 0.00147 0.00463 2.07404 A19 2.08330 -0.00020 0.00007 0.00178 0.00158 2.08487 A20 1.97996 0.00043 0.00150 0.00078 0.00256 1.98251 A21 2.02626 -0.00113 -0.00100 -0.00558 -0.00671 2.01955 A22 2.09054 0.00061 -0.00554 0.00041 -0.00532 2.08522 A23 2.02102 0.00046 0.00278 -0.00058 0.00152 2.02254 A24 1.89343 -0.00037 0.00150 -0.00319 -0.00150 1.89192 A25 1.91003 0.00012 -0.00435 0.00434 0.00022 1.91024 A26 1.88612 -0.00005 0.00416 -0.00218 0.00216 1.88828 A27 1.90640 -0.00022 -0.00294 0.00151 -0.00122 1.90518 A28 1.83790 0.00002 -0.00138 0.00002 -0.00144 1.83646 A29 1.99539 0.00050 0.00354 0.00000 0.00307 1.99846 A30 1.88562 0.00029 0.00372 0.00323 0.00704 1.89266 A31 1.91190 -0.00023 -0.00148 -0.00141 -0.00270 1.90920 A32 1.90030 -0.00045 -0.00176 -0.00131 -0.00298 1.89732 A33 1.92230 -0.00008 -0.00287 0.00042 -0.00228 1.92002 A34 1.84162 -0.00006 -0.00142 -0.00095 -0.00244 1.83918 A35 2.15530 -0.00023 0.00408 0.00113 0.00491 2.16020 A36 2.08658 0.00011 -0.00377 0.00180 -0.00182 2.08475 A37 2.04122 0.00012 -0.00034 -0.00298 -0.00317 2.03805 A38 2.17118 -0.00024 0.00093 0.00165 0.00214 2.17332 A39 2.08576 0.00021 -0.00061 0.00078 0.00043 2.08619 A40 2.02624 0.00003 -0.00037 -0.00246 -0.00257 2.02367 A41 2.02102 0.00046 0.00279 -0.00058 0.00153 2.02254 A42 1.88612 -0.00005 0.00416 -0.00219 0.00215 1.88827 A43 1.90640 -0.00022 -0.00296 0.00152 -0.00122 1.90518 A44 1.89342 -0.00037 0.00150 -0.00319 -0.00150 1.89191 A45 1.91005 0.00012 -0.00434 0.00432 0.00021 1.91026 A46 1.83789 0.00002 -0.00137 0.00003 -0.00143 1.83646 A47 2.03052 0.00097 -0.00589 0.00814 0.00237 2.03289 A48 2.15327 0.00024 0.00099 -0.00350 -0.00250 2.15078 A49 2.03053 0.00097 -0.00588 0.00813 0.00237 2.03289 A50 2.15328 0.00024 0.00099 -0.00350 -0.00251 2.15077 A51 1.90679 -0.00116 0.00625 -0.00511 0.00108 1.90787 D1 -0.13426 0.00014 0.03367 0.02484 0.05851 -0.07575 D2 1.98897 0.00010 0.04219 0.01911 0.06123 2.05020 D3 -2.29757 -0.00001 0.03906 0.01970 0.05883 -2.23875 D4 3.00448 0.00025 0.04288 0.01714 0.06002 3.06450 D5 -1.15547 0.00021 0.05140 0.01141 0.06274 -1.09273 D6 0.84117 0.00010 0.04827 0.01200 0.06033 0.90150 D7 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00003 D8 3.13866 0.00011 0.00950 -0.00795 0.00155 3.14021 D9 -3.13869 -0.00011 -0.00953 0.00797 -0.00155 -3.14024 D10 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D11 0.38071 -0.00007 -0.03177 -0.00782 -0.03963 0.34107 D12 -1.72966 -0.00044 -0.03763 -0.01099 -0.04859 -1.77825 D13 2.54205 -0.00007 -0.03333 -0.00934 -0.04274 2.49931 D14 -2.77553 -0.00005 -0.03376 -0.01171 -0.04549 -2.82102 D15 1.39729 -0.00042 -0.03962 -0.01487 -0.05444 1.34285 D16 -0.61418 -0.00005 -0.03532 -0.01322 -0.04859 -0.66278 D17 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00003 D18 3.12659 0.00002 -0.00200 -0.00403 -0.00601 3.12059 D19 -3.12658 -0.00002 0.00204 0.00402 0.00603 -3.12055 D20 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D21 -0.36062 0.00005 0.03026 0.00735 0.03763 -0.32299 D22 -2.93740 0.00011 0.02200 0.00000 0.02206 -2.91534 D23 0.82192 -0.00001 0.03139 0.00613 0.03749 0.85941 D24 1.75786 0.00001 0.03305 0.00800 0.04102 1.79888 D25 -0.81893 0.00007 0.02479 0.00065 0.02546 -0.79347 D26 2.94040 -0.00005 0.03418 0.00679 0.04089 2.98128 D27 -2.52753 -0.00002 0.03259 0.00789 0.04052 -2.48701 D28 1.17886 0.00004 0.02433 0.00054 0.02496 1.20383 D29 -1.34500 -0.00008 0.03373 0.00668 0.04039 -1.30461 D30 -0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00004 D31 -2.54303 -0.00014 -0.00934 -0.00746 -0.01689 -2.55992 D32 2.54302 0.00014 0.00930 0.00746 0.01685 2.55987 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 2.69899 -0.00019 -0.02239 -0.01622 -0.03866 2.66033 D35 0.57185 0.00001 -0.02945 -0.00997 -0.03942 0.53243 D36 -1.41900 0.00013 -0.02852 -0.00962 -0.03823 -1.45723 D37 0.12709 -0.00012 -0.03186 -0.02352 -0.05540 0.07169 D38 -2.00005 0.00008 -0.03892 -0.01727 -0.05616 -2.05621 D39 2.29229 0.00020 -0.03799 -0.01691 -0.05498 2.23731 D40 -1.08521 -0.00074 -0.03026 -0.02491 -0.05512 -1.14033 D41 3.07084 -0.00054 -0.03732 -0.01865 -0.05587 3.01497 D42 1.07999 -0.00042 -0.03639 -0.01830 -0.05469 1.02530 D43 -0.03818 0.00013 -0.00937 0.00152 -0.00775 -0.04593 D44 2.40627 -0.00020 -0.00512 -0.00080 -0.00569 2.40058 D45 -2.52090 0.00013 -0.00206 0.00814 0.00578 -2.51513 D46 -0.07645 -0.00021 0.00219 0.00582 0.00783 -0.06862 D47 0.36064 -0.00005 -0.03018 -0.00736 -0.03757 0.32307 D48 -1.75781 -0.00001 -0.03294 -0.00804 -0.04096 -1.79877 D49 2.52756 0.00002 -0.03249 -0.00792 -0.04045 2.48712 D50 2.93742 -0.00011 -0.02197 0.00000 -0.02203 2.91539 D51 0.81897 -0.00007 -0.02472 -0.00067 -0.02542 0.79355 D52 -1.17884 -0.00004 -0.02428 -0.00055 -0.02491 -1.20375 D53 -0.82190 0.00001 -0.03133 -0.00615 -0.03745 -0.85935 D54 -2.94035 0.00005 -0.03409 -0.00682 -0.04083 -2.98118 D55 1.34502 0.00008 -0.03364 -0.00670 -0.04032 1.30470 D56 -0.12710 0.00012 0.03185 0.02354 0.05542 -0.07169 D57 2.00002 -0.00008 0.03892 0.01728 0.05617 2.05619 D58 -2.29233 -0.00020 0.03798 0.01694 0.05499 -2.23734 D59 -2.69899 0.00019 0.02242 0.01622 0.03869 -2.66029 D60 -0.57186 -0.00001 0.02949 0.00997 0.03945 -0.53242 D61 1.41897 -0.00013 0.02855 0.00963 0.03827 1.45724 D62 1.08521 0.00074 0.03024 0.02493 0.05513 1.14033 D63 -3.07086 0.00053 0.03731 0.01867 0.05588 -3.01498 D64 -1.08002 0.00042 0.03637 0.01833 0.05470 -1.02532 D65 0.03817 -0.00013 0.00937 -0.00153 0.00774 0.04592 D66 -2.40630 0.00020 0.00511 0.00081 0.00570 -2.40060 D67 2.52090 -0.00013 0.00209 -0.00816 -0.00577 2.51513 D68 0.07642 0.00021 -0.00216 -0.00581 -0.00781 0.06862 D69 -0.38073 0.00007 0.03171 0.00783 0.03959 -0.34114 D70 2.77551 0.00005 0.03372 0.01172 0.04546 2.82097 D71 1.72962 0.00044 0.03754 0.01102 0.04853 1.77814 D72 -1.39733 0.00042 0.03954 0.01491 0.05440 -1.34293 D73 -2.54209 0.00007 0.03324 0.00936 0.04268 -2.49940 D74 0.61415 0.00005 0.03525 0.01325 0.04855 0.66270 D75 0.13431 -0.00014 -0.03365 -0.02487 -0.05852 0.07579 D76 -1.98892 -0.00010 -0.04217 -0.01913 -0.06123 -2.05015 D77 2.29764 0.00001 -0.03905 -0.01972 -0.05884 2.23880 D78 -3.00447 -0.00025 -0.04286 -0.01716 -0.06002 -3.06449 D79 1.15548 -0.00021 -0.05138 -0.01142 -0.06273 1.09275 D80 -0.84114 -0.00010 -0.04826 -0.01201 -0.06034 -0.90148 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.159294 0.001800 NO RMS Displacement 0.037622 0.001200 NO Predicted change in Energy=-1.626940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450926 -0.663929 -0.624713 2 6 0 -2.535545 -0.667662 0.007450 3 6 0 -1.294155 -1.503753 -0.149039 4 6 0 0.010465 -0.767155 0.161924 5 6 0 0.010667 0.765878 0.167747 6 6 0 1.258876 -1.516068 -0.296253 7 6 0 -1.293750 1.505150 -0.137669 8 6 0 -2.535367 0.668237 0.012514 9 6 0 2.451111 0.667997 -0.619633 10 6 0 1.259279 1.517924 -0.284716 11 6 0 0.037701 -0.005572 1.463808 12 1 0 -0.879020 -0.007662 2.044899 13 17 0 1.437737 -0.009951 2.570167 14 1 0 3.363443 -1.199475 -0.879364 15 1 0 -3.478291 -1.202870 0.101773 16 1 0 -1.246422 -1.874635 -1.184403 17 1 0 -1.364477 -2.403270 0.480032 18 1 0 0.997804 -2.105999 -1.187062 19 1 0 1.537300 -2.256327 0.469163 20 1 0 -1.245900 1.883763 -1.170227 21 1 0 -1.363833 2.399942 0.498129 22 1 0 -3.477968 1.202966 0.110901 23 1 0 3.363775 1.205218 -0.870192 24 1 0 0.998369 2.114661 -1.171031 25 1 0 1.537876 2.252291 0.486295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.026384 0.000000 3 C 3.867454 1.504854 0.000000 4 C 2.566185 2.552632 1.530133 0.000000 5 C 2.937211 2.926419 2.637070 1.533044 0.000000 6 C 1.501669 3.899956 2.557301 1.526213 2.642082 7 C 4.354850 2.506837 3.008925 2.637063 1.530133 8 C 5.200370 1.335909 2.506840 2.926420 2.552630 9 C 1.331936 5.200380 4.354879 2.937217 2.566187 10 C 2.509203 4.388946 3.958405 2.642084 1.526214 11 C 3.258683 3.030007 2.572871 1.508527 1.508522 12 H 4.318108 2.707559 2.687748 2.216666 2.216665 13 Cl 3.414894 4.773581 4.133855 2.900017 2.900011 14 H 1.088275 5.988934 4.724318 3.537463 4.024942 15 H 5.997820 1.088169 2.218983 3.516373 4.006637 16 H 3.930578 2.130525 1.100823 2.149156 3.221939 17 H 4.336250 2.146408 1.099912 2.160678 3.468723 18 H 2.123056 3.997528 2.587135 2.141753 3.325301 19 H 2.137056 4.396033 2.994275 2.154821 3.399291 20 H 4.522703 3.091906 3.538420 3.221870 2.149140 21 H 5.020006 3.320222 3.957590 3.468751 2.160687 22 H 6.259250 2.097168 3.487540 4.006637 3.516368 23 H 2.094580 6.251394 5.436442 4.024949 3.537468 24 H 3.182600 4.649591 4.403755 3.325295 2.141752 25 H 3.251513 5.034698 4.746779 3.399302 2.154824 6 7 8 9 10 6 C 0.000000 7 C 3.958384 0.000000 8 C 4.388941 1.504856 0.000000 9 C 2.509211 3.867441 5.026388 0.000000 10 C 3.034014 2.557293 3.899956 1.501668 0.000000 11 C 2.621198 2.572892 3.030009 3.258676 2.621189 12 H 3.510965 2.687788 2.707566 4.318103 3.510961 13 Cl 3.242953 4.133876 4.773582 3.414875 3.242933 14 H 2.206684 5.436410 6.251380 2.094579 3.487888 15 H 4.764165 3.487538 2.097168 6.259263 5.476921 16 H 2.682144 3.538480 3.091956 4.522796 4.312474 17 H 2.876060 3.957563 3.320197 5.020025 4.779612 18 H 1.099873 4.403731 4.649588 3.182630 3.743717 19 H 1.100620 4.746767 5.034702 3.251491 3.858834 20 H 4.312375 1.100824 2.130518 3.930538 2.682142 21 H 4.779621 1.099910 2.146420 4.336222 2.876025 22 H 5.476916 2.218988 1.088169 5.997820 4.764160 23 H 3.487894 4.724309 5.988940 1.088275 2.206688 24 H 3.743700 2.587113 3.997526 2.123048 1.099874 25 H 3.858853 2.994271 4.396022 2.137068 1.100622 11 12 13 14 15 11 C 0.000000 12 H 1.085379 0.000000 13 Cl 1.784419 2.375558 0.000000 14 H 4.239861 5.288688 4.125842 0.000000 15 H 3.956117 3.458391 5.628797 6.911726 0.000000 16 H 3.486458 3.748195 4.977806 4.669019 2.662097 17 H 2.946672 2.902312 4.236631 5.064613 2.460132 18 H 3.515780 4.286148 4.324781 2.552002 4.744698 19 H 2.881669 3.657601 3.077391 2.504048 5.138181 20 H 3.486453 3.748216 4.977812 5.553107 4.016075 21 H 2.946749 2.902430 4.236712 6.099215 4.196223 22 H 3.956115 3.458396 5.628793 7.318282 2.405853 23 H 4.239852 5.288681 4.125813 2.404710 7.318297 24 H 3.515771 4.286146 4.324764 4.081928 5.715464 25 H 2.881666 3.657598 3.077384 4.136714 6.103108 16 17 18 19 20 16 H 0.000000 17 H 1.750353 0.000000 18 H 2.256121 2.906534 0.000000 19 H 3.260226 2.905515 1.748352 0.000000 20 H 3.758425 4.595222 4.577411 5.251109 0.000000 21 H 4.595292 4.803246 5.359170 5.486187 1.750360 22 H 4.016123 4.196194 5.715461 6.103112 2.662123 23 H 5.553210 6.099234 4.081959 4.136687 4.668999 24 H 4.577527 5.359174 4.220691 4.699597 2.256116 25 H 5.251196 5.486158 4.699627 4.508650 3.260258 21 22 23 24 25 21 H 0.000000 22 H 2.460135 0.000000 23 H 5.064578 6.911729 0.000000 24 H 2.906455 4.744695 2.552006 0.000000 25 H 2.905487 5.138160 2.504062 1.748353 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 -2.024740 1.379594 0.666047 2 6 0 2.794487 -0.048548 0.667941 3 6 0 1.593971 0.302949 1.504479 4 6 0 0.256822 0.209260 0.766534 5 6 0 0.256816 0.209341 -0.766510 6 6 0 -0.901901 0.859954 1.517057 7 6 0 1.593959 0.303168 -1.504445 8 6 0 2.794481 -0.048467 -0.667968 9 6 0 -2.024758 1.379646 -0.665889 10 6 0 -0.901919 0.860104 -1.516957 11 6 0 0.020532 -1.068298 -0.000059 12 1 0 0.831528 -1.789639 -0.000097 13 17 0 -1.539616 -1.934376 -0.000106 14 1 0 -2.884635 1.776060 1.202460 15 1 0 3.709281 -0.295710 1.202893 16 1 0 1.713576 1.331047 1.879340 17 1 0 1.561248 -0.332624 2.401576 18 1 0 -0.501010 1.694757 2.110445 19 1 0 -1.300676 0.146673 2.254330 20 1 0 1.713550 1.331349 -1.879086 21 1 0 1.561241 -0.332222 -2.401670 22 1 0 3.709267 -0.295571 -1.202960 23 1 0 -2.884666 1.776153 -1.202250 24 1 0 -0.501036 1.694983 -2.110246 25 1 0 -1.300678 0.146903 -2.254320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082706 0.7218956 0.6822668 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 809.1135251454 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) = -887.153293688 A.U. after 11 cycles Convg = 0.2810D-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 0.000496827 0.000154344 -0.000038564 2 6 -0.000533587 0.000255106 0.000005074 3 6 0.000043657 0.000452130 0.000119366 4 6 0.001069318 -0.000441223 -0.000637545 5 6 0.001069583 0.000446894 -0.000636856 6 6 -0.000147438 -0.000441427 0.000178320 7 6 0.000043035 -0.000454936 0.000115671 8 6 -0.000532264 -0.000254811 0.000002294 9 6 0.000495381 -0.000155370 -0.000040670 10 6 -0.000147926 0.000442125 0.000181217 11 6 -0.003422191 0.000000711 -0.000115955 12 1 0.001069639 -0.000003140 0.000754125 13 17 0.000703431 -0.000002675 0.000683271 14 1 -0.000092859 0.000060789 -0.000166161 15 1 0.000066328 -0.000005357 -0.000086179 16 1 -0.000227826 -0.000043329 0.000032586 17 1 0.000096040 0.000052398 -0.000054370 18 1 0.000053735 0.000009743 0.000073169 19 1 0.000001341 0.000239693 -0.000082958 20 1 -0.000228257 0.000044675 0.000034012 21 1 0.000096080 -0.000052186 -0.000054314 22 1 0.000066005 0.000006142 -0.000086953 23 1 -0.000093275 -0.000059425 -0.000166843 24 1 0.000053803 -0.000010203 0.000073754 25 1 0.000001420 -0.000240667 -0.000085489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422191 RMS 0.000522380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000977536 RMS 0.000225085 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= -2.72D-04 DEPred=-1.63D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.1898D+00 1.1216D+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 0.01071 0.01222 0.01544 Eigenvalues --- 0.01626 0.01838 0.01878 0.02004 0.02078 Eigenvalues --- 0.02751 0.02919 0.03204 0.03815 0.04008 Eigenvalues --- 0.04269 0.04542 0.05688 0.05854 0.05891 Eigenvalues --- 0.05899 0.07841 0.09789 0.09800 0.09886 Eigenvalues --- 0.10043 0.10075 0.10210 0.10302 0.10465 Eigenvalues --- 0.11463 0.11695 0.15637 0.15996 0.16000 Eigenvalues --- 0.16014 0.16066 0.18431 0.18607 0.19577 Eigenvalues --- 0.21919 0.22007 0.22933 0.24043 0.27786 Eigenvalues --- 0.29908 0.30724 0.30881 0.31369 0.31729 Eigenvalues --- 0.32210 0.32269 0.32300 0.32304 0.32320 Eigenvalues --- 0.32418 0.32453 0.32755 0.32771 0.33361 Eigenvalues --- 0.33597 0.33907 0.34162 0.34216 0.34289 Eigenvalues --- 0.34640 0.35315 0.56560 0.57480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.03073405D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54248 -0.65831 0.00351 0.11233 Iteration 1 RMS(Cart)= 0.01530315 RMS(Int)= 0.00011791 Iteration 2 RMS(Cart)= 0.00015970 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83774 0.00039 0.00105 -0.00002 0.00103 2.83877 R2 2.51699 -0.00017 0.00083 -0.00110 -0.00027 2.51673 R3 2.05654 -0.00007 -0.00018 0.00005 -0.00013 2.05641 R4 2.84376 0.00036 0.00097 -0.00038 0.00058 2.84434 R5 2.52450 -0.00028 -0.00006 -0.00090 -0.00096 2.52354 R6 2.05634 -0.00006 -0.00003 -0.00008 -0.00011 2.05624 R7 2.89153 0.00026 0.00023 -0.00014 0.00010 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 0.00066 -0.00009 2.89694 R11 2.88412 0.00034 0.00062 0.00007 0.00069 2.88481 R12 2.85070 0.00067 0.00482 -0.00147 0.00334 2.85404 R13 2.89153 0.00026 0.00023 -0.00014 0.00009 2.89162 R14 2.88413 0.00034 0.00062 0.00007 0.00069 2.88481 R15 2.85069 0.00067 0.00482 -0.00147 0.00335 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 2.84377 0.00036 0.00097 -0.00039 0.00057 2.84434 R19 2.08026 -0.00003 -0.00022 0.00028 0.00006 2.08031 R20 2.07853 -0.00008 0.00043 -0.00028 0.00015 2.07868 R21 2.05634 -0.00006 -0.00003 -0.00008 -0.00011 2.05623 R22 2.83774 0.00039 0.00105 -0.00002 0.00103 2.83877 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 2.07987 -0.00022 0.00057 -0.00110 -0.00053 2.07935 R26 2.05107 -0.00050 -0.00130 -0.00023 -0.00153 2.04954 R27 3.37206 0.00098 -0.00028 0.00388 0.00360 3.37566 A1 2.17333 -0.00014 0.00025 0.00014 0.00037 2.17370 A2 2.02366 0.00010 -0.00101 0.00052 -0.00048 2.02318 A3 2.08619 0.00004 0.00075 -0.00065 0.00011 2.08630 A4 2.16021 -0.00018 0.00043 -0.00058 -0.00009 2.16012 A5 2.03804 0.00004 -0.00060 -0.00039 -0.00102 2.03702 A6 2.08475 0.00013 0.00013 0.00093 0.00104 2.08579 A7 1.99847 0.00037 0.00235 0.00105 0.00349 2.00195 A8 1.89733 -0.00024 -0.00276 -0.00009 -0.00292 1.89441 A9 1.92001 -0.00007 -0.00039 -0.00022 -0.00063 1.91938 A10 1.89269 0.00006 0.00383 -0.00015 0.00367 1.89635 A11 1.90919 -0.00017 -0.00144 -0.00100 -0.00246 1.90672 A12 1.83917 0.00002 -0.00188 0.00037 -0.00150 1.83767 A13 2.07405 -0.00018 0.00070 -0.00090 -0.00015 2.07389 A14 1.98253 0.00029 0.00184 0.00031 0.00212 1.98464 A15 2.01952 -0.00064 -0.00455 0.00006 -0.00445 2.01506 A16 2.08487 -0.00013 0.00067 -0.00024 0.00042 2.08529 A17 2.08523 0.00037 -0.00105 0.00098 -0.00009 2.08515 A18 2.07404 -0.00017 0.00070 -0.00090 -0.00015 2.07389 A19 2.08487 -0.00013 0.00066 -0.00024 0.00041 2.08528 A20 1.98251 0.00029 0.00184 0.00031 0.00212 1.98464 A21 2.01955 -0.00064 -0.00455 0.00005 -0.00447 2.01508 A22 2.08522 0.00037 -0.00105 0.00099 -0.00009 2.08514 A23 2.02254 0.00027 0.00016 0.00043 0.00059 2.02314 A24 1.89192 -0.00016 -0.00141 0.00006 -0.00134 1.89058 A25 1.91024 -0.00006 0.00180 -0.00202 -0.00020 1.91004 A26 1.88828 -0.00006 -0.00028 0.00048 0.00023 1.88851 A27 1.90518 -0.00006 0.00036 0.00013 0.00048 1.90566 A28 1.83646 0.00006 -0.00082 0.00103 0.00020 1.83666 A29 1.99846 0.00037 0.00235 0.00105 0.00349 2.00195 A30 1.89266 0.00006 0.00383 -0.00014 0.00368 1.89634 A31 1.90920 -0.00017 -0.00144 -0.00100 -0.00247 1.90673 A32 1.89732 -0.00024 -0.00276 -0.00009 -0.00291 1.89441 A33 1.92002 -0.00006 -0.00039 -0.00023 -0.00063 1.91939 A34 1.83918 0.00001 -0.00189 0.00037 -0.00151 1.83767 A35 2.16020 -0.00018 0.00042 -0.00057 -0.00009 2.16011 A36 2.08475 0.00013 0.00013 0.00093 0.00103 2.08579 A37 2.03805 0.00004 -0.00060 -0.00039 -0.00102 2.03703 A38 2.17332 -0.00014 0.00025 0.00014 0.00038 2.17370 A39 2.08619 0.00004 0.00075 -0.00065 0.00011 2.08630 A40 2.02367 0.00010 -0.00101 0.00051 -0.00049 2.02318 A41 2.02254 0.00027 0.00017 0.00043 0.00059 2.02314 A42 1.88827 -0.00006 -0.00028 0.00049 0.00023 1.88851 A43 1.90518 -0.00006 0.00036 0.00012 0.00048 1.90566 A44 1.89191 -0.00016 -0.00141 0.00006 -0.00133 1.89058 A45 1.91026 -0.00006 0.00179 -0.00202 -0.00022 1.91004 A46 1.83646 0.00006 -0.00081 0.00102 0.00020 1.83666 A47 2.03289 0.00073 0.00578 0.00368 0.00949 2.04238 A48 2.15078 -0.00010 -0.00140 -0.00316 -0.00461 2.14617 A49 2.03289 0.00073 0.00578 0.00368 0.00949 2.04239 A50 2.15077 -0.00010 -0.00141 -0.00315 -0.00461 2.14616 A51 1.90787 -0.00063 -0.00428 -0.00087 -0.00515 1.90272 D1 -0.07575 0.00001 0.02057 0.00515 0.02570 -0.05005 D2 2.05020 -0.00001 0.01926 0.00613 0.02537 2.07557 D3 -2.23875 -0.00006 0.01847 0.00632 0.02478 -2.21397 D4 3.06450 0.00011 0.02314 0.00611 0.02924 3.09374 D5 -1.09273 0.00009 0.02183 0.00708 0.02891 -1.06382 D6 0.90150 0.00004 0.02105 0.00727 0.02832 0.92982 D7 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D8 3.14021 0.00010 0.00265 0.00099 0.00366 -3.13932 D9 -3.14024 -0.00010 -0.00264 -0.00098 -0.00364 3.13931 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34107 -0.00002 -0.01240 0.00155 -0.01082 0.33025 D12 -1.77825 -0.00018 -0.01688 0.00110 -0.01575 -1.79400 D13 2.49931 -0.00002 -0.01285 0.00083 -0.01200 2.48732 D14 -2.82102 0.00000 -0.01495 -0.00008 -0.01501 -2.83603 D15 1.34285 -0.00015 -0.01942 -0.00053 -0.01994 1.32291 D16 -0.66278 0.00000 -0.01539 -0.00080 -0.01619 -0.67897 D17 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D18 3.12059 0.00002 -0.00261 -0.00169 -0.00433 3.11625 D19 -3.12055 -0.00002 0.00261 0.00168 0.00432 -3.11623 D20 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D21 -0.32299 0.00001 0.01163 -0.00143 0.01021 -0.31278 D22 -2.91534 0.00007 0.00576 0.00009 0.00585 -2.90949 D23 0.85941 -0.00011 0.01141 -0.00218 0.00923 0.86864 D24 1.79888 0.00000 0.01245 -0.00096 0.01153 1.81041 D25 -0.79347 0.00005 0.00659 0.00056 0.00717 -0.78630 D26 2.98128 -0.00013 0.01224 -0.00171 0.01055 2.99183 D27 -2.48701 -0.00004 0.01154 -0.00112 0.01043 -2.47658 D28 1.20383 0.00002 0.00567 0.00040 0.00607 1.20990 D29 -1.30461 -0.00016 0.01132 -0.00188 0.00944 -1.29517 D30 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D31 -2.55992 -0.00007 -0.00660 0.00146 -0.00513 -2.56505 D32 2.55987 0.00007 0.00660 -0.00143 0.00515 2.56502 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.66033 -0.00007 -0.01350 -0.00665 -0.02013 2.64020 D35 0.53243 0.00000 -0.01160 -0.00740 -0.01896 0.51347 D36 -1.45723 -0.00001 -0.01066 -0.00893 -0.01956 -1.47680 D37 0.07169 -0.00001 -0.01939 -0.00489 -0.02433 0.04736 D38 -2.05621 0.00006 -0.01749 -0.00564 -0.02316 -2.07937 D39 2.23731 0.00006 -0.01655 -0.00717 -0.02376 2.21355 D40 -1.14033 -0.00029 -0.02064 -0.00465 -0.02532 -1.16565 D41 3.01497 -0.00022 -0.01874 -0.00540 -0.02415 2.99081 D42 1.02530 -0.00022 -0.01780 -0.00693 -0.02475 1.00055 D43 -0.04593 0.00032 0.00042 0.00439 0.00479 -0.04113 D44 2.40058 0.00011 -0.00086 0.00370 0.00282 2.40340 D45 -2.51513 0.00020 0.00544 0.00226 0.00767 -2.50745 D46 -0.06862 -0.00001 0.00416 0.00157 0.00570 -0.06292 D47 0.32307 -0.00001 -0.01163 0.00139 -0.01024 0.31283 D48 -1.79877 0.00000 -0.01246 0.00091 -0.01158 -1.81035 D49 2.48712 0.00004 -0.01154 0.00107 -0.01047 2.47665 D50 2.91539 -0.00007 -0.00577 -0.00011 -0.00587 2.90951 D51 0.79355 -0.00005 -0.00660 -0.00059 -0.00721 0.78634 D52 -1.20375 -0.00002 -0.00568 -0.00043 -0.00610 -1.20985 D53 -0.85935 0.00011 -0.01141 0.00216 -0.00925 -0.86860 D54 -2.98118 0.00013 -0.01224 0.00168 -0.01059 -2.99177 D55 1.30470 0.00016 -0.01132 0.00184 -0.00948 1.29522 D56 -0.07169 0.00001 0.01940 0.00489 0.02433 -0.04736 D57 2.05619 -0.00006 0.01750 0.00565 0.02318 2.07937 D58 -2.23734 -0.00006 0.01657 0.00718 0.02378 -2.21355 D59 -2.66029 0.00007 0.01350 0.00663 0.02012 -2.64018 D60 -0.53242 0.00000 0.01161 0.00739 0.01896 -0.51345 D61 1.45724 0.00001 0.01068 0.00892 0.01957 1.47681 D62 1.14033 0.00029 0.02064 0.00465 0.02531 1.16565 D63 -3.01498 0.00022 0.01874 0.00541 0.02416 -2.99082 D64 -1.02532 0.00022 0.01781 0.00694 0.02477 -1.00055 D65 0.04592 -0.00032 -0.00042 -0.00437 -0.00478 0.04114 D66 -2.40060 -0.00011 0.00087 -0.00370 -0.00280 -2.40340 D67 2.51513 -0.00020 -0.00544 -0.00225 -0.00766 2.50747 D68 0.06862 0.00001 -0.00414 -0.00158 -0.00568 0.06293 D69 -0.34114 0.00002 0.01240 -0.00152 0.01084 -0.33029 D70 2.82097 0.00000 0.01495 0.00010 0.01503 2.83601 D71 1.77814 0.00018 0.01688 -0.00106 0.01579 1.79394 D72 -1.34293 0.00015 0.01943 0.00056 0.01998 -1.32295 D73 -2.49940 0.00002 0.01285 -0.00080 0.01203 -2.48737 D74 0.66270 0.00000 0.01540 0.00083 0.01622 0.67893 D75 0.07579 -0.00001 -0.02059 -0.00516 -0.02573 0.05006 D76 -2.05015 0.00001 -0.01928 -0.00615 -0.02541 -2.07556 D77 2.23880 0.00006 -0.01850 -0.00634 -0.02482 2.21398 D78 -3.06449 -0.00011 -0.02314 -0.00611 -0.02925 -3.09374 D79 1.09275 -0.00009 -0.02183 -0.00710 -0.02892 1.06383 D80 -0.90148 -0.00004 -0.02105 -0.00728 -0.02834 -0.92982 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.071579 0.001800 NO RMS Displacement 0.015295 0.001200 NO Predicted change in Energy=-4.523183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.447287 -0.663806 -0.639949 2 6 0 -2.536588 -0.667364 -0.004382 3 6 0 -1.293105 -1.503563 -0.145899 4 6 0 0.011609 -0.767142 0.165342 5 6 0 0.011806 0.765842 0.171158 6 6 0 1.262430 -1.516810 -0.286189 7 6 0 -1.292707 1.504939 -0.134518 8 6 0 -2.536413 0.668026 0.000680 9 6 0 2.447464 0.667979 -0.634890 10 6 0 1.262829 1.518584 -0.274669 11 6 0 0.031971 -0.005588 1.469416 12 1 0 -0.880584 -0.007700 2.055531 13 17 0 1.434411 -0.009960 2.575804 14 1 0 3.353119 -1.199334 -0.917206 15 1 0 -3.480185 -1.203467 0.074407 16 1 0 -1.244074 -1.886287 -1.176917 17 1 0 -1.366376 -2.396762 0.491914 18 1 0 1.000174 -2.125331 -1.163841 19 1 0 1.550973 -2.240025 0.491280 20 1 0 -1.243566 1.895403 -1.162625 21 1 0 -1.365739 2.393328 0.510005 22 1 0 -3.479869 1.203764 0.083535 23 1 0 3.353440 1.205356 -0.908070 24 1 0 1.000736 2.133814 -1.147681 25 1 0 1.551558 2.235804 0.508266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.024238 0.000000 3 C 3.865205 1.505160 0.000000 4 C 2.567431 2.555791 1.530184 0.000000 5 C 2.938257 2.929028 2.636952 1.532995 0.000000 6 C 1.502214 3.903013 2.559417 1.526577 2.642674 7 C 4.352755 2.506606 3.008523 2.636951 1.530182 8 C 5.198216 1.335400 2.506611 2.929033 2.555788 9 C 1.331795 5.198216 4.352765 2.938254 2.567435 10 C 2.509820 4.391696 3.960145 2.642670 1.526578 11 C 3.273595 3.034390 2.570797 1.510294 1.510293 12 H 4.332530 2.724105 2.693338 2.223865 2.223868 13 Cl 3.434312 4.781043 4.132537 2.899658 2.899654 14 H 1.088206 5.983719 4.719626 3.538982 4.026267 15 H 5.994703 1.088113 2.218538 3.520124 4.010180 16 H 3.925423 2.128663 1.100855 2.151949 3.229293 17 H 4.339156 2.146281 1.099991 2.158970 3.464727 18 H 2.122417 3.997336 2.584943 2.142117 3.334363 19 H 2.137176 4.407619 3.006186 2.155287 3.392160 20 H 4.521630 3.095352 3.548120 3.229258 2.151940 21 H 5.020720 3.317125 3.952372 3.464744 2.158972 22 H 6.256391 2.097291 3.487721 4.010184 3.520120 23 H 2.094461 6.246291 5.432267 4.026263 3.538986 24 H 3.190138 4.654717 4.415403 3.334359 2.142117 25 H 3.244760 5.040251 4.743722 3.392156 2.155288 6 7 8 9 10 6 C 0.000000 7 C 3.960138 0.000000 8 C 4.391698 1.505160 0.000000 9 C 2.509821 3.865198 5.024239 0.000000 10 C 3.035416 2.559413 3.903012 1.502214 0.000000 11 C 2.622970 2.570810 3.034392 3.273592 2.622965 12 H 3.514765 2.693369 2.724112 4.332530 3.514768 13 Cl 3.239009 4.132545 4.781042 3.434303 3.238994 14 H 2.206797 5.432255 6.246290 2.094462 3.488445 15 H 4.766614 3.487718 2.097291 6.256392 5.479745 16 H 2.685605 3.548152 3.095382 4.521673 4.323397 17 H 2.879302 3.952356 3.317111 5.020727 4.778107 18 H 1.099704 4.415390 4.654718 3.190144 3.760018 19 H 1.100344 4.743722 5.040256 3.244756 3.846667 20 H 4.323350 1.100855 2.128658 3.925401 2.685605 21 H 4.778114 1.099990 2.146289 4.339139 2.879281 22 H 5.479746 2.218542 1.088113 5.994704 4.766613 23 H 3.488444 4.719620 5.983721 1.088206 2.206799 24 H 3.760014 2.584930 3.997335 2.122415 1.099704 25 H 3.846669 3.006190 4.407616 2.137178 1.100344 11 12 13 14 15 11 C 0.000000 12 H 1.084570 0.000000 13 Cl 1.786323 2.372739 0.000000 14 H 4.260401 5.308616 4.158987 0.000000 15 H 3.964367 3.480322 5.642225 6.904880 0.000000 16 H 3.488323 3.756319 4.977731 4.655485 2.651838 17 H 2.937447 2.896292 4.228927 5.068835 2.463017 18 H 3.516358 4.287886 4.318368 2.540601 4.738851 19 H 2.873470 3.652756 3.054835 2.512887 5.153716 20 H 3.488323 3.756339 4.977732 5.546814 4.016928 21 H 2.937492 2.896371 4.228966 6.100145 4.194946 22 H 3.964368 3.480330 5.642222 7.312051 2.407249 23 H 4.260396 5.308615 4.158971 2.404707 7.312053 24 H 3.516353 4.287891 4.318354 4.086160 5.719231 25 H 2.873463 3.652760 3.054814 4.132525 6.110258 16 17 18 19 20 16 H 0.000000 17 H 1.749440 0.000000 18 H 2.256981 2.900993 0.000000 19 H 3.274188 2.921557 1.748131 0.000000 20 H 3.781717 4.601659 4.604419 5.258005 0.000000 21 H 4.601697 4.790125 5.368201 5.474991 1.749442 22 H 4.016956 4.194927 5.719231 6.110263 2.651854 23 H 5.546861 6.100153 4.086166 4.132519 4.655472 24 H 4.604481 5.368204 4.259176 4.703129 2.256979 25 H 5.258045 5.474968 4.703134 4.475861 3.274212 21 22 23 24 25 21 H 0.000000 22 H 2.463024 0.000000 23 H 5.068812 6.904881 0.000000 24 H 2.900943 4.738851 2.540603 0.000000 25 H 2.921547 5.153713 2.512888 1.748132 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 -2.017877 1.396547 0.665909 2 6 0 2.796671 -0.039801 0.667694 3 6 0 1.592043 0.298619 1.504264 4 6 0 0.254656 0.206094 0.766499 5 6 0 0.254657 0.206099 -0.766496 6 6 0 -0.906813 0.851926 1.517715 7 6 0 1.592040 0.298663 -1.504259 8 6 0 2.796669 -0.039792 -0.667706 9 6 0 -2.017882 1.396547 -0.665887 10 6 0 -0.906821 0.851934 -1.517701 11 6 0 0.023396 -1.074523 -0.000005 12 1 0 0.828677 -1.801032 -0.000001 13 17 0 -1.540074 -1.938532 -0.000015 14 1 0 -2.867071 1.815203 1.202369 15 1 0 3.714556 -0.272749 1.203616 16 1 0 1.710778 1.322484 1.890895 17 1 0 1.560121 -0.345952 2.395044 18 1 0 -0.505991 1.673078 2.129599 19 1 0 -1.318298 0.128933 2.237936 20 1 0 1.710768 1.322555 -1.890822 21 1 0 1.560116 -0.345849 -2.395080 22 1 0 3.714552 -0.272735 -1.203633 23 1 0 -2.867082 1.815200 -1.202339 24 1 0 -0.506003 1.673093 -2.129577 25 1 0 -1.318305 0.128946 -2.237926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037318 0.7221595 0.6811801 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 808.6964698768 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) = -887.153351897 A.U. after 11 cycles Convg = 0.2470D-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 0.000070524 0.000003975 -0.000005818 2 6 -0.000078888 -0.000028403 -0.000014345 3 6 -0.000145823 -0.000066701 -0.000026040 4 6 0.000380962 -0.000015694 0.000289229 5 6 0.000382868 0.000013062 0.000287875 6 6 -0.000140562 -0.000311508 0.000025813 7 6 -0.000146136 0.000066838 -0.000025924 8 6 -0.000078168 0.000027998 -0.000014789 9 6 0.000070086 -0.000004459 -0.000006040 10 6 -0.000140673 0.000311508 0.000028415 11 6 -0.001215528 0.000004395 -0.001105763 12 1 0.000188271 -0.000000532 0.000202638 13 17 0.000555369 -0.000001241 0.000284064 14 1 -0.000013620 0.000009769 -0.000006671 15 1 0.000045709 -0.000022769 0.000035564 16 1 0.000073024 0.000084118 -0.000003731 17 1 0.000007570 0.000003041 -0.000063058 18 1 -0.000013231 0.000022614 0.000066326 19 1 0.000049718 0.000119592 0.000012573 20 1 0.000072798 -0.000083529 -0.000003864 21 1 0.000007326 -0.000002840 -0.000062611 22 1 0.000045580 0.000022798 0.000035331 23 1 -0.000013710 -0.000009453 -0.000006981 24 1 -0.000013150 -0.000022912 0.000066302 25 1 0.000049687 -0.000119665 0.000011506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215528 RMS 0.000231574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000614876 RMS 0.000077371 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= -5.82D-05 DEPred=-4.52D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.1898D+00 4.5787D-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 0.00791 0.01071 0.01223 0.01548 Eigenvalues --- 0.01633 0.01837 0.01877 0.02004 0.02078 Eigenvalues --- 0.02750 0.02920 0.03199 0.03806 0.03939 Eigenvalues --- 0.04231 0.04522 0.05603 0.05863 0.05885 Eigenvalues --- 0.05891 0.07078 0.09834 0.09893 0.09896 Eigenvalues --- 0.10050 0.10080 0.10217 0.10331 0.10459 Eigenvalues --- 0.11476 0.11694 0.15678 0.15994 0.16000 Eigenvalues --- 0.16007 0.16031 0.18477 0.18650 0.19114 Eigenvalues --- 0.21931 0.22000 0.22401 0.24311 0.27364 Eigenvalues --- 0.29925 0.30736 0.31150 0.31351 0.31932 Eigenvalues --- 0.32269 0.32273 0.32300 0.32305 0.32320 Eigenvalues --- 0.32419 0.32453 0.32772 0.32932 0.33368 Eigenvalues --- 0.33600 0.34056 0.34162 0.34230 0.34289 Eigenvalues --- 0.35033 0.35615 0.56688 0.57484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.56832829D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53822 -0.69390 0.07640 0.22452 -0.14523 Iteration 1 RMS(Cart)= 0.00438087 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 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 0.00008 2.84442 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 -0.00039 0.00059 0.00020 2.89183 R8 2.08031 -0.00003 0.00026 -0.00029 -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 -0.00002 -0.00031 0.00017 -0.00014 2.88467 R12 2.85404 -0.00029 -0.00035 -0.00067 -0.00101 2.85303 R13 2.89162 0.00006 -0.00039 0.00059 0.00020 2.89183 R14 2.88481 -0.00002 -0.00031 0.00017 -0.00014 2.88467 R15 2.85404 -0.00029 -0.00035 -0.00067 -0.00101 2.85303 R16 2.07814 -0.00006 0.00023 -0.00047 -0.00024 2.07790 R17 2.07935 -0.00006 -0.00058 0.00039 -0.00018 2.07917 R18 2.84434 0.00006 -0.00019 0.00028 0.00008 2.84442 R19 2.08031 -0.00003 0.00026 -0.00030 -0.00003 2.08028 R20 2.07868 -0.00004 -0.00009 0.00007 -0.00002 2.07866 R21 2.05623 -0.00003 -0.00011 0.00006 -0.00005 2.05619 R22 2.83877 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 -0.00048 -0.00024 2.07790 R25 2.07935 -0.00006 -0.00058 0.00039 -0.00018 2.07917 R26 2.04954 -0.00005 -0.00016 -0.00017 -0.00033 2.04921 R27 3.37566 0.00061 0.00258 0.00105 0.00363 3.37929 A1 2.17370 0.00001 0.00017 0.00026 0.00043 2.17413 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 2.15966 A5 2.03702 -0.00004 -0.00055 0.00019 -0.00037 2.03665 A6 2.08579 0.00004 0.00085 -0.00003 0.00082 2.08660 A7 2.00195 -0.00001 0.00054 -0.00019 0.00036 2.00232 A8 1.89441 0.00006 -0.00029 0.00019 -0.00008 1.89433 A9 1.91938 0.00000 0.00003 0.00015 0.00017 1.91955 A10 1.89635 -0.00007 0.00032 -0.00056 -0.00024 1.89611 A11 1.90672 0.00002 -0.00070 0.00046 -0.00024 1.90648 A12 1.83767 0.00001 0.00006 -0.00005 0.00001 1.83767 A13 2.07389 0.00001 -0.00041 -0.00022 -0.00062 2.07327 A14 1.98464 -0.00003 0.00030 0.00003 0.00033 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 0.00043 2.08557 A18 2.07389 0.00001 -0.00041 -0.00022 -0.00062 2.07328 A19 2.08528 0.00003 0.00006 0.00036 0.00041 2.08569 A20 1.98464 -0.00003 0.00030 0.00003 0.00034 1.98497 A21 2.01508 -0.00004 -0.00077 0.00023 -0.00055 2.01454 A22 2.08514 0.00010 0.00071 -0.00029 0.00043 2.08557 A23 2.02314 -0.00004 -0.00001 -0.00048 -0.00049 2.02264 A24 1.89058 0.00004 -0.00042 0.00052 0.00011 1.89069 A25 1.91004 -0.00003 -0.00032 -0.00026 -0.00059 1.90945 A26 1.88851 -0.00002 -0.00012 0.00013 0.00000 1.88851 A27 1.90566 0.00004 0.00038 0.00000 0.00039 1.90605 A28 1.83666 0.00002 0.00055 0.00016 0.00072 1.83737 A29 2.00195 -0.00001 0.00054 -0.00019 0.00036 2.00232 A30 1.89634 -0.00007 0.00033 -0.00056 -0.00023 1.89611 A31 1.90673 0.00002 -0.00070 0.00046 -0.00025 1.90648 A32 1.89441 0.00006 -0.00029 0.00020 -0.00008 1.89433 A33 1.91939 0.00000 0.00003 0.00014 0.00016 1.91955 A34 1.83767 0.00001 0.00005 -0.00005 0.00000 1.83767 A35 2.16011 0.00000 -0.00032 -0.00014 -0.00045 2.15966 A36 2.08579 0.00004 0.00085 -0.00003 0.00081 2.08660 A37 2.03703 -0.00004 -0.00055 0.00018 -0.00038 2.03665 A38 2.17370 0.00001 0.00017 0.00026 0.00043 2.17413 A39 2.08630 -0.00001 -0.00017 0.00006 -0.00011 2.08619 A40 2.02318 0.00000 0.00000 -0.00032 -0.00031 2.02287 A41 2.02314 -0.00004 -0.00001 -0.00048 -0.00050 2.02264 A42 1.88851 -0.00002 -0.00012 0.00013 0.00000 1.88850 A43 1.90566 0.00004 0.00039 0.00000 0.00039 1.90605 A44 1.89058 0.00004 -0.00041 0.00052 0.00011 1.89069 A45 1.91004 -0.00003 -0.00033 -0.00026 -0.00060 1.90944 A46 1.83666 0.00002 0.00055 0.00016 0.00072 1.83738 A47 2.04238 0.00013 0.00342 0.00078 0.00417 2.04655 A48 2.14617 -0.00017 -0.00221 -0.00068 -0.00291 2.14326 A49 2.04239 0.00013 0.00342 0.00077 0.00416 2.04655 A50 2.14616 -0.00017 -0.00221 -0.00068 -0.00290 2.14326 A51 1.90272 -0.00001 -0.00149 -0.00029 -0.00175 1.90097 D1 -0.05005 0.00003 0.00520 0.00343 0.00864 -0.04141 D2 2.07557 0.00000 0.00470 0.00367 0.00838 2.08396 D3 -2.21397 0.00003 0.00496 0.00400 0.00898 -2.20499 D4 3.09374 0.00002 0.00465 0.00322 0.00788 3.10162 D5 -1.06382 0.00000 0.00415 0.00347 0.00762 -1.05620 D6 0.92982 0.00003 0.00442 0.00380 0.00822 0.93804 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 -3.13932 -0.00001 -0.00056 -0.00021 -0.00079 -3.14011 D9 3.13931 0.00001 0.00057 0.00021 0.00080 3.14011 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33025 -0.00002 0.00060 0.00191 0.00250 0.33276 D12 -1.79400 0.00005 0.00002 0.00262 0.00263 -1.79136 D13 2.48732 0.00000 0.00008 0.00250 0.00258 2.48990 D14 -2.83603 0.00000 -0.00076 0.00267 0.00191 -2.83412 D15 1.32291 0.00006 -0.00134 0.00339 0.00204 1.32495 D16 -0.67897 0.00002 -0.00128 0.00326 0.00199 -0.67697 D17 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D18 3.11625 0.00001 -0.00142 0.00079 -0.00062 3.11563 D19 -3.11623 -0.00001 0.00140 -0.00080 0.00061 -3.11562 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.31278 0.00001 -0.00055 -0.00179 -0.00235 -0.31513 D22 -2.90949 -0.00001 -0.00051 -0.00220 -0.00271 -2.91219 D23 0.86864 -0.00009 -0.00116 -0.00204 -0.00319 0.86545 D24 1.81041 0.00002 -0.00028 -0.00209 -0.00239 1.80802 D25 -0.78630 0.00000 -0.00024 -0.00250 -0.00275 -0.78904 D26 2.99183 -0.00008 -0.00089 -0.00234 -0.00323 2.98860 D27 -2.47658 0.00001 -0.00042 -0.00221 -0.00264 -2.47923 D28 1.20990 -0.00001 -0.00038 -0.00263 -0.00300 1.20690 D29 -1.29517 -0.00009 -0.00102 -0.00246 -0.00348 -1.29865 D30 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 D31 -2.56505 -0.00001 0.00000 -0.00032 -0.00033 -2.56537 D32 2.56502 0.00001 0.00002 0.00033 0.00035 2.56536 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.64020 -0.00001 -0.00515 -0.00302 -0.00818 2.63202 D35 0.51347 -0.00002 -0.00449 -0.00348 -0.00797 0.50550 D36 -1.47680 -0.00005 -0.00528 -0.00373 -0.00902 -1.48582 D37 0.04736 -0.00003 -0.00496 -0.00324 -0.00819 0.03917 D38 -2.07937 -0.00003 -0.00430 -0.00370 -0.00798 -2.08735 D39 2.21355 -0.00007 -0.00509 -0.00396 -0.00903 2.20452 D40 -1.16565 0.00001 -0.00509 -0.00298 -0.00805 -1.17370 D41 2.99081 0.00001 -0.00443 -0.00343 -0.00785 2.98296 D42 1.00055 -0.00003 -0.00522 -0.00369 -0.00890 0.99165 D43 -0.04113 0.00015 0.00292 0.00121 0.00413 -0.03700 D44 2.40340 0.00007 0.00207 0.00083 0.00287 2.40627 D45 -2.50745 0.00012 0.00241 0.00124 0.00368 -2.50377 D46 -0.06292 0.00005 0.00157 0.00086 0.00243 -0.06049 D47 0.31283 -0.00001 0.00053 0.00178 0.00232 0.31515 D48 -1.81035 -0.00002 0.00025 0.00207 0.00234 -1.80800 D49 2.47665 -0.00001 0.00039 0.00219 0.00260 2.47925 D50 2.90951 0.00001 0.00050 0.00220 0.00269 2.91220 D51 0.78634 0.00000 0.00022 0.00249 0.00272 0.78905 D52 -1.20985 0.00001 0.00036 0.00261 0.00297 -1.20688 D53 -0.86860 0.00008 0.00114 0.00203 0.00316 -0.86544 D54 -2.99177 0.00008 0.00086 0.00233 0.00319 -2.98859 D55 1.29522 0.00009 0.00100 0.00245 0.00344 1.29866 D56 -0.04736 0.00003 0.00496 0.00324 0.00819 -0.03917 D57 2.07937 0.00003 0.00431 0.00370 0.00799 2.08736 D58 -2.21355 0.00007 0.00510 0.00395 0.00904 -2.20451 D59 -2.64018 0.00001 0.00514 0.00302 0.00816 -2.63201 D60 -0.51345 0.00002 0.00449 0.00347 0.00796 -0.50549 D61 1.47681 0.00005 0.00528 0.00373 0.00901 1.48583 D62 1.16565 -0.00001 0.00509 0.00298 0.00806 1.17370 D63 -2.99082 -0.00001 0.00444 0.00343 0.00786 -2.98296 D64 -1.00055 0.00003 0.00523 0.00369 0.00891 -0.99164 D65 0.04114 -0.00015 -0.00291 -0.00122 -0.00413 0.03700 D66 -2.40340 -0.00007 -0.00207 -0.00083 -0.00287 -2.40627 D67 2.50747 -0.00012 -0.00241 -0.00125 -0.00370 2.50377 D68 0.06293 -0.00005 -0.00157 -0.00086 -0.00243 0.06050 D69 -0.33029 0.00002 -0.00058 -0.00189 -0.00247 -0.33277 D70 2.83601 0.00000 0.00077 -0.00267 -0.00190 2.83411 D71 1.79394 -0.00005 0.00001 -0.00260 -0.00259 1.79135 D72 -1.32295 -0.00006 0.00136 -0.00338 -0.00201 -1.32496 D73 -2.48737 0.00000 -0.00006 -0.00248 -0.00254 -2.48991 D74 0.67893 -0.00002 0.00130 -0.00325 -0.00196 0.67697 D75 0.05006 -0.00003 -0.00521 -0.00343 -0.00866 0.04140 D76 -2.07556 0.00000 -0.00471 -0.00367 -0.00840 -2.08396 D77 2.21398 -0.00003 -0.00498 -0.00401 -0.00900 2.20498 D78 -3.09374 -0.00002 -0.00466 -0.00322 -0.00789 -3.10163 D79 1.06383 0.00000 -0.00416 -0.00347 -0.00763 1.05620 D80 -0.92982 -0.00003 -0.00442 -0.00380 -0.00823 -0.93804 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.017718 0.001800 NO RMS Displacement 0.004381 0.001200 NO Predicted change in Energy=-5.477923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.445519 -0.663844 -0.643949 2 6 0 -2.536732 -0.667349 -0.005322 3 6 0 -1.292906 -1.503000 -0.147536 4 6 0 0.011753 -0.767366 0.166304 5 6 0 0.011952 0.766058 0.172115 6 6 0 1.263224 -1.517548 -0.282315 7 6 0 -1.292511 1.504389 -0.136148 8 6 0 -2.536557 0.668014 -0.000264 9 6 0 2.445692 0.668040 -0.638902 10 6 0 1.263622 1.519289 -0.270804 11 6 0 0.028948 -0.005584 1.469668 12 1 0 -0.881824 -0.007696 2.058230 13 17 0 1.434045 -0.009955 2.575789 14 1 0 3.349770 -1.199244 -0.926559 15 1 0 -3.479879 -1.204211 0.073335 16 1 0 -1.242906 -1.883373 -1.179359 17 1 0 -1.366400 -2.397648 0.488198 18 1 0 1.000712 -2.132364 -1.155330 19 1 0 1.555437 -2.234286 0.499634 20 1 0 -1.242409 1.892544 -1.165064 21 1 0 -1.365769 2.394221 0.506336 22 1 0 -3.479564 1.204510 0.082461 23 1 0 3.350084 1.205330 -0.917446 24 1 0 1.001274 2.140776 -1.139132 25 1 0 1.556025 2.229998 0.516558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.023015 0.000000 3 C 3.863473 1.505204 0.000000 4 C 2.567186 2.556215 1.530290 0.000000 5 C 2.938167 2.929492 2.636939 1.533435 0.000000 6 C 1.502469 3.903745 2.559722 1.526503 2.643302 7 C 4.351087 2.506321 3.007410 2.636940 1.530288 8 C 5.197043 1.335372 2.506323 2.929496 2.556213 9 C 1.331893 5.197041 4.351088 2.938164 2.567187 10 C 2.510415 4.392557 3.960462 2.643299 1.526504 11 C 3.277270 3.032531 2.570000 1.509757 1.509756 12 H 4.336301 2.726190 2.696354 2.225975 2.225974 13 Cl 3.437639 4.781356 4.133030 2.898655 2.898653 14 H 1.088206 5.981847 4.717370 3.538817 4.026230 15 H 5.993065 1.088087 2.218312 3.520081 4.010560 16 H 3.921529 2.128628 1.100837 2.151848 3.228100 17 H 4.338036 2.146433 1.099979 2.158874 3.465370 18 H 2.122623 3.997787 2.583106 2.141957 3.337755 19 H 2.136894 4.410909 3.011091 2.155440 3.389938 20 H 4.517465 3.094080 3.545086 3.228094 2.151846 21 H 5.020042 3.317554 3.952365 3.465375 2.158873 22 H 6.255000 2.097736 3.487833 4.010564 3.520079 23 H 2.094481 6.244477 5.430024 4.026226 3.538818 24 H 3.193265 4.657099 4.418555 3.337755 2.141956 25 H 3.242267 5.041591 4.742647 3.389933 2.155441 6 7 8 9 10 6 C 0.000000 7 C 3.960461 0.000000 8 C 4.392559 1.505204 0.000000 9 C 2.510415 3.863471 5.023014 0.000000 10 C 3.036859 2.559721 3.903745 1.502469 0.000000 11 C 2.622769 2.570004 3.032532 3.277269 2.622766 12 H 3.515542 2.696361 2.726193 4.336301 3.515540 13 Cl 3.235857 4.133031 4.781356 3.437636 3.235849 14 H 2.206817 5.430023 6.244479 2.094481 3.488904 15 H 4.766727 3.487832 2.097736 6.254998 5.480573 16 H 2.686857 3.545092 3.094086 4.517473 4.322761 17 H 2.878052 3.952361 3.317551 5.020044 4.778649 18 H 1.099576 4.418550 4.657099 3.193263 3.766441 19 H 1.100248 4.742649 5.041593 3.242269 3.842923 20 H 4.322751 1.100837 2.128628 3.921524 2.686859 21 H 4.778652 1.099979 2.146435 4.338030 2.878046 22 H 5.480575 2.218314 1.088087 5.993065 4.766728 23 H 3.488903 4.717367 5.981846 1.088206 2.206817 24 H 3.766443 2.583102 3.997787 2.122623 1.099576 25 H 3.842920 3.011095 4.410910 2.136893 1.100248 11 12 13 14 15 11 C 0.000000 12 H 1.084396 0.000000 13 Cl 1.788244 2.372998 0.000000 14 H 4.265511 5.313674 4.165435 0.000000 15 H 3.962110 3.481573 5.642266 6.902457 0.000000 16 H 3.487269 3.759059 4.977639 4.650227 2.652272 17 H 2.938068 2.900290 4.231028 5.067540 2.462356 18 H 3.515414 4.287789 4.314354 2.537936 4.737804 19 H 2.870235 3.650639 3.045128 2.514949 5.157246 20 H 3.487270 3.759064 4.977638 5.541132 4.016192 21 H 2.938079 2.900308 4.231034 6.099384 4.195911 22 H 3.962112 3.481575 5.642266 7.309990 2.408739 23 H 4.265509 5.313673 4.165430 2.404592 7.309988 24 H 3.515411 4.287787 4.314345 4.088564 5.721865 25 H 2.870228 3.650635 3.045111 4.130352 6.111511 16 17 18 19 20 16 H 0.000000 17 H 1.749422 0.000000 18 H 2.257521 2.893922 0.000000 19 H 3.282207 2.926423 1.748432 0.000000 20 H 3.775944 4.599391 4.607774 5.256414 0.000000 21 H 4.599399 4.791903 5.371345 5.473259 1.749421 22 H 4.016198 4.195906 5.721865 6.111513 2.652277 23 H 5.541141 6.099386 4.088562 4.130355 4.650222 24 H 4.607791 5.371347 4.273171 4.704659 2.257521 25 H 5.256422 5.473251 4.704656 4.464316 3.282218 21 22 23 24 25 21 H 0.000000 22 H 2.462359 0.000000 23 H 5.067532 6.902456 0.000000 24 H 2.893905 4.737804 2.537935 0.000000 25 H 2.926423 5.157249 2.514948 1.748433 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 1.400306 0.665929 2 6 0 2.796638 -0.039288 0.667685 3 6 0 1.591820 0.300019 1.503701 4 6 0 0.254054 0.205037 0.766715 5 6 0 0.254056 0.205015 -0.766720 6 6 0 -0.908464 0.848235 1.518419 7 6 0 1.591819 0.299985 -1.503709 8 6 0 2.796638 -0.039305 -0.667687 9 6 0 -2.015663 1.400287 -0.665964 10 6 0 -0.908466 0.848189 -1.518440 11 6 0 0.025905 -1.075387 0.000015 12 1 0 0.828955 -1.804102 0.000026 13 17 0 -1.540232 -1.938540 0.000024 14 1 0 -2.862385 1.824086 1.202273 15 1 0 3.714076 -0.272117 1.204371 16 1 0 1.709835 1.324840 1.887961 17 1 0 1.560387 -0.342519 2.395953 18 1 0 -0.508064 1.664720 2.136562 19 1 0 -1.324367 0.121501 2.232161 20 1 0 1.709832 1.324801 -1.887984 21 1 0 1.560385 -0.342565 -2.395951 22 1 0 3.714075 -0.272149 -1.204368 23 1 0 -2.862386 1.824051 -1.202319 24 1 0 -0.508069 1.664654 -2.136610 25 1 0 -1.324373 0.121431 -2.232155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032339 0.7223257 0.6812045 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 808.6783132102 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) = -887.153363580 A.U. after 8 cycles Convg = 0.4104D-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 -0.000011995 0.000048155 0.000017386 2 6 -0.000018292 -0.000073715 -0.000038739 3 6 -0.000091283 -0.000099290 -0.000066939 4 6 0.000053473 0.000082825 0.000221762 5 6 0.000055088 -0.000084700 0.000220589 6 6 -0.000024817 -0.000098524 -0.000022462 7 6 -0.000091542 0.000100119 -0.000066279 8 6 -0.000018023 0.000073638 -0.000038285 9 6 -0.000011815 -0.000048284 0.000017189 10 6 -0.000025014 0.000098725 -0.000021708 11 6 -0.000130731 0.000001601 -0.000397953 12 1 -0.000008891 -0.000000158 0.000018020 13 17 0.000146069 -0.000000357 0.000072571 14 1 -0.000002328 0.000014576 -0.000004445 15 1 0.000004090 0.000028211 0.000052073 16 1 0.000069501 0.000067843 -0.000018315 17 1 -0.000006368 0.000007199 -0.000053554 18 1 -0.000003186 -0.000013125 0.000046191 19 1 0.000027299 0.000056204 0.000021124 20 1 0.000069469 -0.000067680 -0.000018703 21 1 -0.000006527 -0.000006864 -0.000053479 22 1 0.000004081 -0.000028438 0.000051755 23 1 -0.000002319 -0.000014522 -0.000004558 24 1 -0.000003125 0.000012932 0.000046246 25 1 0.000027186 -0.000056372 0.000020513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397953 RMS 0.000077773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162842 RMS 0.000033668 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=-5.48D-06 R= 2.13D+00 SS= 1.41D+00 RLast= 4.97D-02 DXNew= 2.1898D+00 1.4908D-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 --- 0.01629 0.01837 0.01877 0.02004 0.02077 Eigenvalues --- 0.02711 0.02926 0.03200 0.03808 0.04025 Eigenvalues --- 0.04234 0.04523 0.05641 0.05830 0.05885 Eigenvalues --- 0.05891 0.07364 0.09836 0.09847 0.09899 Eigenvalues --- 0.10046 0.10070 0.10242 0.10331 0.10566 Eigenvalues --- 0.11474 0.11656 0.15450 0.15994 0.16000 Eigenvalues --- 0.16021 0.16249 0.18472 0.18656 0.19637 Eigenvalues --- 0.21933 0.21998 0.23055 0.24272 0.26369 Eigenvalues --- 0.29919 0.30497 0.30741 0.31385 0.31869 Eigenvalues --- 0.32230 0.32269 0.32300 0.32304 0.32320 Eigenvalues --- 0.32429 0.32453 0.32663 0.32769 0.33370 Eigenvalues --- 0.33599 0.33989 0.34162 0.34229 0.34289 Eigenvalues --- 0.34860 0.35117 0.56625 0.57571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.34639466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96215 -0.98791 -0.03032 0.09078 -0.03470 Iteration 1 RMS(Cart)= 0.00519963 RMS(Int)= 0.00001877 Iteration 2 RMS(Cart)= 0.00001879 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83925 0.00000 0.00030 -0.00014 0.00017 2.83942 R2 2.51691 -0.00004 0.00011 -0.00019 -0.00008 2.51683 R3 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R4 2.84442 0.00002 -0.00005 0.00006 0.00001 2.84443 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 0.00092 -0.00032 0.00057 2.89834 R11 2.88467 -0.00001 -0.00013 0.00001 -0.00013 2.88454 R12 2.85303 -0.00015 -0.00153 0.00035 -0.00117 2.85185 R13 2.89183 0.00006 0.00017 0.00027 0.00044 2.89226 R14 2.88467 -0.00001 -0.00013 0.00001 -0.00013 2.88454 R15 2.85303 -0.00015 -0.00153 0.00035 -0.00117 2.85186 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 2.84443 R19 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R20 2.07866 -0.00003 -0.00005 -0.00006 -0.00011 2.07855 R21 2.05619 -0.00001 -0.00002 -0.00002 -0.00004 2.05614 R22 2.83925 0.00000 0.00030 -0.00014 0.00017 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 2.04921 0.00001 -0.00013 0.00004 -0.00009 2.04912 R27 3.37929 0.00016 0.00322 -0.00027 0.00295 3.38224 A1 2.17413 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 2.15966 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 0.00026 0.00008 0.00036 1.89469 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 2.07327 0.00001 -0.00055 -0.00030 -0.00087 2.07240 A14 1.98497 -0.00003 0.00010 -0.00023 -0.00010 1.98487 A15 2.01453 0.00007 0.00006 0.00073 0.00078 2.01531 A16 2.08569 0.00002 0.00031 0.00007 0.00036 2.08605 A17 2.08557 -0.00003 0.00036 -0.00015 0.00021 2.08578 A18 2.07328 0.00001 -0.00055 -0.00030 -0.00087 2.07241 A19 2.08569 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 2.08557 -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 -0.00088 0.00010 -0.00077 1.90868 A26 1.88851 0.00000 0.00014 0.00005 0.00020 1.88871 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 -0.00063 -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 0.00005 0.00020 1.91975 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 -0.00022 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 0.00024 -0.00001 0.00025 1.90630 A44 1.89069 0.00003 0.00033 0.00004 0.00038 1.89107 A45 1.90944 -0.00001 -0.00088 0.00010 -0.00077 1.90867 A46 1.83738 0.00000 0.00074 -0.00013 0.00061 1.83798 A47 2.04655 -0.00002 0.00296 0.00016 0.00312 2.04967 A48 2.14326 -0.00003 -0.00251 0.00002 -0.00249 2.14078 A49 2.04655 -0.00002 0.00295 0.00017 0.00312 2.04967 A50 2.14326 -0.00003 -0.00251 0.00002 -0.00248 2.14078 A51 1.90097 0.00003 -0.00088 -0.00011 -0.00098 1.89999 D1 -0.04141 0.00002 0.00649 0.00244 0.00893 -0.03247 D2 2.08396 0.00001 0.00662 0.00249 0.00912 2.09307 D3 -2.20499 0.00002 0.00722 0.00241 0.00963 -2.19536 D4 3.10162 0.00001 0.00557 0.00237 0.00795 3.10957 D5 -1.05620 0.00000 0.00571 0.00243 0.00813 -1.04807 D6 0.93804 0.00002 0.00630 0.00235 0.00865 0.94669 D7 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D8 -3.14011 -0.00001 -0.00094 -0.00007 -0.00102 -3.14112 D9 3.14011 0.00001 0.00095 0.00006 0.00102 3.14113 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33276 0.00001 0.00309 0.00269 0.00578 0.33853 D12 -1.79136 0.00006 0.00367 0.00290 0.00656 -1.78480 D13 2.48990 0.00002 0.00318 0.00272 0.00590 2.49580 D14 -2.83412 0.00002 0.00284 0.00350 0.00633 -2.82778 D15 1.32495 0.00006 0.00341 0.00371 0.00712 1.33207 D16 -0.67697 0.00003 0.00293 0.00353 0.00646 -0.67052 D17 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D18 3.11563 0.00001 -0.00028 0.00084 0.00057 3.11620 D19 -3.11562 -0.00001 0.00026 -0.00084 -0.00058 -3.11621 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.31513 -0.00001 -0.00289 -0.00256 -0.00545 -0.32058 D22 -2.91219 -0.00001 -0.00274 -0.00177 -0.00450 -2.91670 D23 0.86545 -0.00002 -0.00362 -0.00220 -0.00581 0.85963 D24 1.80802 -0.00001 -0.00296 -0.00266 -0.00563 1.80239 D25 -0.78904 0.00000 -0.00282 -0.00186 -0.00468 -0.79372 D26 2.98860 -0.00001 -0.00369 -0.00229 -0.00599 2.98261 D27 -2.47923 -0.00001 -0.00308 -0.00259 -0.00567 -2.48490 D28 1.20690 -0.00001 -0.00294 -0.00179 -0.00472 1.20217 D29 -1.29865 -0.00002 -0.00381 -0.00222 -0.00603 -1.30468 D30 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D31 -2.56537 0.00002 0.00024 0.00095 0.00118 -2.56419 D32 2.56536 -0.00002 -0.00023 -0.00094 -0.00116 2.56420 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.63202 -0.00003 -0.00659 -0.00323 -0.00983 2.62219 D35 0.50550 -0.00003 -0.00683 -0.00328 -0.01011 0.49539 D36 -1.48582 -0.00005 -0.00790 -0.00315 -0.01106 -1.49688 D37 0.03917 -0.00002 -0.00616 -0.00231 -0.00846 0.03072 D38 -2.08735 -0.00003 -0.00639 -0.00235 -0.00874 -2.09609 D39 2.20452 -0.00004 -0.00746 -0.00222 -0.00969 2.19483 D40 -1.17370 0.00002 -0.00581 -0.00244 -0.00825 -1.18195 D41 2.98296 0.00001 -0.00605 -0.00249 -0.00853 2.97444 D42 0.99165 0.00000 -0.00712 -0.00236 -0.00947 0.98217 D43 -0.03700 0.00004 0.00351 0.00069 0.00421 -0.03279 D44 2.40627 0.00003 0.00263 0.00077 0.00340 2.40968 D45 -2.50377 0.00003 0.00270 0.00023 0.00292 -2.50085 D46 -0.06049 0.00002 0.00181 0.00031 0.00211 -0.05838 D47 0.31515 0.00001 0.00286 0.00256 0.00542 0.32057 D48 -1.80800 0.00001 0.00292 0.00266 0.00559 -1.80242 D49 2.47925 0.00001 0.00304 0.00259 0.00563 2.48487 D50 2.91220 0.00001 0.00273 0.00177 0.00449 2.91669 D51 0.78905 0.00000 0.00279 0.00186 0.00465 0.79371 D52 -1.20688 0.00001 0.00291 0.00179 0.00469 -1.20219 D53 -0.86544 0.00002 0.00359 0.00220 0.00579 -0.85965 D54 -2.98859 0.00001 0.00366 0.00229 0.00596 -2.98263 D55 1.29866 0.00002 0.00378 0.00222 0.00600 1.30466 D56 -0.03917 0.00002 0.00616 0.00230 0.00845 -0.03071 D57 2.08736 0.00003 0.00639 0.00235 0.00874 2.09610 D58 -2.20451 0.00004 0.00747 0.00222 0.00969 -2.19483 D59 -2.63201 0.00003 0.00658 0.00323 0.00982 -2.62219 D60 -0.50549 0.00003 0.00682 0.00328 0.01010 -0.49539 D61 1.48583 0.00005 0.00789 0.00315 0.01105 1.49688 D62 1.17370 -0.00002 0.00581 0.00244 0.00824 1.18195 D63 -2.98296 -0.00001 0.00605 0.00249 0.00853 -2.97443 D64 -0.99164 0.00000 0.00712 0.00236 0.00948 -0.98217 D65 0.03700 -0.00004 -0.00352 -0.00068 -0.00421 0.03280 D66 -2.40627 -0.00003 -0.00262 -0.00077 -0.00340 -2.40967 D67 2.50377 -0.00003 -0.00271 -0.00022 -0.00292 2.50085 D68 0.06050 -0.00002 -0.00182 -0.00031 -0.00212 0.05838 D69 -0.33277 -0.00001 -0.00306 -0.00270 -0.00575 -0.33852 D70 2.83411 -0.00002 -0.00282 -0.00350 -0.00632 2.82779 D71 1.79135 -0.00006 -0.00362 -0.00290 -0.00653 1.78483 D72 -1.32496 -0.00006 -0.00338 -0.00371 -0.00709 -1.33205 D73 -2.48991 -0.00002 -0.00315 -0.00272 -0.00586 -2.49577 D74 0.67697 -0.00003 -0.00290 -0.00353 -0.00643 0.67054 D75 0.04140 -0.00002 -0.00650 -0.00243 -0.00894 0.03246 D76 -2.08396 -0.00001 -0.00664 -0.00249 -0.00912 -2.09309 D77 2.20498 -0.00002 -0.00723 -0.00241 -0.00964 2.19534 D78 -3.10163 -0.00001 -0.00558 -0.00237 -0.00795 -3.10958 D79 1.05620 0.00000 -0.00572 -0.00243 -0.00814 1.04806 D80 -0.93804 -0.00002 -0.00631 -0.00235 -0.00866 -0.94670 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.018026 0.001800 NO RMS Displacement 0.005200 0.001200 NO Predicted change in Energy=-4.896070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.443323 -0.663811 -0.647759 2 6 0 -2.536728 -0.667346 -0.005346 3 6 0 -1.292641 -1.502081 -0.150682 4 6 0 0.011774 -0.767522 0.167778 5 6 0 0.011975 0.766202 0.173584 6 6 0 1.263917 -1.518164 -0.277951 7 6 0 -1.292249 1.503494 -0.139292 8 6 0 -2.536554 0.668006 -0.000291 9 6 0 2.443496 0.668031 -0.642721 10 6 0 1.264315 1.519869 -0.266450 11 6 0 0.026134 -0.005583 1.470365 12 1 0 -0.883562 -0.007698 2.060502 13 17 0 1.433313 -0.009957 2.576359 14 1 0 3.346017 -1.198948 -0.935816 15 1 0 -3.479376 -1.204613 0.076146 16 1 0 -1.241044 -1.876950 -1.184442 17 1 0 -1.366296 -2.399895 0.480449 18 1 0 1.001199 -2.139912 -1.145831 19 1 0 1.560099 -2.227889 0.508812 20 1 0 -1.240556 1.886191 -1.170175 21 1 0 -1.365672 2.396511 0.498639 22 1 0 -3.479062 1.204886 0.085267 23 1 0 3.346329 1.205098 -0.926721 24 1 0 1.001761 2.148246 -1.129593 25 1 0 1.560688 2.223533 0.525668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.021316 0.000000 3 C 3.860985 1.505210 0.000000 4 C 2.566766 2.556339 1.530520 0.000000 5 C 2.937855 2.929669 2.636717 1.533735 0.000000 6 C 1.502556 3.904242 2.559775 1.526434 2.643780 7 C 4.348592 2.505836 3.005597 2.636719 1.530520 8 C 5.195394 1.335361 2.505835 2.929669 2.556340 9 C 1.331851 5.195393 4.348586 2.937855 2.566765 10 C 2.510760 4.393178 3.960254 2.643780 1.526434 11 C 3.280627 3.030498 2.570305 1.509136 1.509137 12 H 4.339739 2.726871 2.699975 2.227412 2.227413 13 Cl 3.441306 4.781066 4.134491 2.897575 2.897577 14 H 1.088211 5.979553 4.714390 3.538534 4.025968 15 H 5.991232 1.088063 2.218501 3.519598 4.010378 16 H 3.915903 2.128898 1.100839 2.151483 3.224987 17 H 4.335902 2.146540 1.099920 2.159047 3.466695 18 H 2.122892 3.998260 2.580475 2.141958 3.341395 19 H 2.136371 4.414028 3.016597 2.155525 3.387277 20 H 4.510697 3.091511 3.538709 3.225002 2.151487 21 H 5.018788 3.318522 3.952969 3.466688 2.159045 22 H 6.253319 2.097965 3.487660 4.010378 3.519599 23 H 2.094292 6.242222 5.426886 4.025967 3.538533 24 H 3.196549 4.659656 4.421247 3.341399 2.141959 25 H 3.239248 5.042615 4.741216 3.387274 2.155525 6 7 8 9 10 6 C 0.000000 7 C 3.960257 0.000000 8 C 4.393178 1.505210 0.000000 9 C 2.510759 3.860988 5.021315 0.000000 10 C 3.038055 2.559777 3.904243 1.502556 0.000000 11 C 2.622331 2.570301 3.030498 3.280629 2.622332 12 H 3.515898 2.699968 2.726871 4.339740 3.515899 13 Cl 3.232719 4.134488 4.781067 3.441310 3.232722 14 H 2.206768 5.426892 6.242224 2.094292 3.489054 15 H 4.766815 3.487661 2.097965 6.253317 5.481129 16 H 2.687988 3.538695 3.091498 4.510678 4.319481 17 H 2.875873 3.952976 3.318528 5.018785 4.779386 18 H 1.099457 4.421248 4.659652 3.196542 3.773134 19 H 1.100195 4.741218 5.042614 3.239254 3.838517 20 H 4.319500 1.100839 2.128900 3.915911 2.687990 21 H 4.779383 1.099920 2.146538 4.335908 2.875881 22 H 5.481129 2.218500 1.088063 5.991232 4.766817 23 H 3.489054 4.714392 5.979552 1.088212 2.206767 24 H 3.773139 2.580481 3.998263 2.122894 1.099457 25 H 3.838512 3.016600 4.414033 2.136368 1.100196 11 12 13 14 15 11 C 0.000000 12 H 1.084350 0.000000 13 Cl 1.789803 2.373610 0.000000 14 H 4.270298 5.318490 4.172230 0.000000 15 H 3.958550 3.479730 5.640282 6.900006 0.000000 16 H 3.486510 3.761856 4.978099 4.643557 2.655419 17 H 2.941348 2.907268 4.235854 5.064975 2.461151 18 H 3.514341 4.287101 4.310236 2.535289 4.737463 19 H 2.866405 3.648078 3.034806 2.516976 5.160485 20 H 3.486512 3.761853 4.978099 5.532599 4.014810 21 H 2.941331 2.907244 4.235838 6.097949 4.196943 22 H 3.958552 3.479732 5.640285 7.307716 2.409516 23 H 4.270300 5.318492 4.172237 2.404063 7.307714 24 H 3.514343 4.287102 4.310239 4.091062 5.725037 25 H 2.866403 3.648077 3.034804 4.127555 6.111996 16 17 18 19 20 16 H 0.000000 17 H 1.749577 0.000000 18 H 2.257940 2.883993 0.000000 19 H 3.291910 2.931584 1.748701 0.000000 20 H 3.763168 4.594661 4.608206 5.252458 0.000000 21 H 4.594644 4.796441 5.374522 5.472231 1.749577 22 H 4.014797 4.196951 5.725034 6.111994 2.655413 23 H 5.532579 6.097946 4.091056 4.127562 4.643562 24 H 4.608186 5.374525 4.288188 4.706024 2.257942 25 H 5.252441 5.472236 4.706016 4.451453 3.291906 21 22 23 24 25 21 H 0.000000 22 H 2.461150 0.000000 23 H 5.064984 6.900005 0.000000 24 H 2.884009 4.737466 2.535287 0.000000 25 H 2.931592 5.160491 2.516974 1.748701 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 -2.012906 1.404297 0.665915 2 6 0 2.796240 -0.039908 0.667683 3 6 0 1.591759 0.302830 1.502796 4 6 0 0.253458 0.203592 0.766866 5 6 0 0.253459 0.203583 -0.766869 6 6 0 -0.910030 0.844342 1.519021 7 6 0 1.591761 0.302800 -1.502801 8 6 0 2.796241 -0.039917 -0.667678 9 6 0 -2.012903 1.404292 -0.665936 10 6 0 -0.910028 0.844323 -1.519034 11 6 0 0.027905 -1.076464 0.000007 12 1 0 0.829450 -1.806764 0.000012 13 17 0 -1.540487 -1.938753 0.000014 14 1 0 -2.857097 1.833413 1.202018 15 1 0 3.712663 -0.275692 1.204763 16 1 0 1.708780 1.329811 1.881563 17 1 0 1.561068 -0.335199 2.398229 18 1 0 -0.510058 1.655594 2.144080 19 1 0 -1.330814 0.113632 2.225728 20 1 0 1.708784 1.329767 -1.881605 21 1 0 1.561069 -0.335261 -2.398212 22 1 0 3.712667 -0.275707 -1.204753 23 1 0 -2.857091 1.833404 -1.202045 24 1 0 -0.510056 1.655564 -2.144109 25 1 0 -1.330817 0.113601 -2.225726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026839 0.7226499 0.6812500 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 808.6923251088 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) = -887.153370150 A.U. after 8 cycles Convg = 0.3614D-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 -0.000016179 -0.000034783 0.000003324 2 6 -0.000010303 -0.000101153 -0.000024053 3 6 -0.000011105 -0.000070490 -0.000023378 4 6 -0.000161187 0.000104148 -0.000018730 5 6 -0.000161148 -0.000104225 -0.000018790 6 6 0.000068896 0.000033347 -0.000006725 7 6 -0.000011102 0.000071136 -0.000022678 8 6 -0.000010382 0.000101316 -0.000023019 9 6 -0.000015841 0.000034909 0.000003726 10 6 0.000068856 -0.000033265 -0.000006658 11 6 0.000494822 -0.000001252 0.000317210 12 1 -0.000087444 0.000000486 -0.000111541 13 17 -0.000213219 0.000000450 -0.000103065 14 1 0.000002929 0.000008083 -0.000003250 15 1 -0.000014340 0.000041302 0.000030730 16 1 0.000047612 0.000042647 -0.000006951 17 1 -0.000010709 -0.000003056 -0.000041517 18 1 0.000009691 -0.000028905 0.000025537 19 1 -0.000002454 -0.000003200 0.000012986 20 1 0.000047668 -0.000042927 -0.000007404 21 1 -0.000010696 0.000003387 -0.000041761 22 1 -0.000014317 -0.000041535 0.000030613 23 1 0.000002927 -0.000008187 -0.000003209 24 1 0.000009643 0.000028585 0.000025743 25 1 -0.000002619 0.000003183 0.000012861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494822 RMS 0.000086823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227892 RMS 0.000030548 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= -6.57D-06 DEPred=-4.90D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 6.05D-02 DXNew= 2.1898D+00 1.8155D-01 Trust test= 1.34D+00 RLast= 6.05D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00274 0.01071 0.01224 0.01534 Eigenvalues --- 0.01632 0.01837 0.01877 0.02004 0.02077 Eigenvalues --- 0.02730 0.02932 0.03202 0.03811 0.03998 Eigenvalues --- 0.04237 0.04524 0.05719 0.05822 0.05886 Eigenvalues --- 0.05892 0.08083 0.09717 0.09834 0.09897 Eigenvalues --- 0.10041 0.10072 0.10245 0.10327 0.10497 Eigenvalues --- 0.11471 0.11699 0.15573 0.15994 0.16000 Eigenvalues --- 0.16021 0.16406 0.18448 0.18651 0.19672 Eigenvalues --- 0.21933 0.21997 0.23241 0.24197 0.28358 Eigenvalues --- 0.29907 0.30280 0.30744 0.31476 0.31770 Eigenvalues --- 0.32269 0.32274 0.32301 0.32305 0.32320 Eigenvalues --- 0.32442 0.32454 0.32760 0.32913 0.33372 Eigenvalues --- 0.33564 0.33901 0.34162 0.34220 0.34289 Eigenvalues --- 0.34628 0.35021 0.56579 0.57578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.19417677D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.99978 -1.65387 0.63019 0.05383 -0.02993 Iteration 1 RMS(Cart)= 0.00359100 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 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 2.84443 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 -0.00007 -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 -0.00042 0.00021 -0.00021 2.85165 R13 2.89226 0.00003 0.00026 0.00000 0.00026 2.89252 R14 2.88454 0.00005 -0.00001 0.00023 0.00021 2.88475 R15 2.85186 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 2.84443 0.00002 -0.00006 0.00017 0.00011 2.84455 R19 2.08029 -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 2.04912 0.00001 0.00016 -0.00017 -0.00001 2.04911 R27 3.38224 -0.00023 0.00033 -0.00055 -0.00022 3.38202 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 -0.00027 -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 1.89469 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 -0.00048 -0.00041 -0.00089 1.89446 A11 1.90650 0.00001 0.00016 0.00021 0.00038 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 1.98487 -0.00001 -0.00029 0.00024 -0.00004 1.98483 A15 2.01531 0.00005 0.00103 -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 0.00016 2.08622 A20 1.98488 -0.00001 -0.00029 0.00023 -0.00004 1.98484 A21 2.01530 0.00005 0.00103 -0.00031 0.00072 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 1.88871 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 1.91975 -0.00001 0.00004 0.00018 0.00022 1.91997 A34 1.83797 0.00001 0.00026 0.00002 0.00028 1.83825 A35 2.15894 -0.00001 -0.00028 -0.00028 -0.00056 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 -0.00018 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 0.00026 -0.00009 0.00018 1.88889 A43 1.90630 0.00000 -0.00006 0.00011 0.00006 1.90636 A44 1.89107 0.00000 0.00030 -0.00002 0.00029 1.89136 A45 1.90867 0.00001 -0.00037 0.00007 -0.00029 1.90839 A46 1.83798 -0.00001 0.00009 -0.00012 -0.00004 1.83794 A47 2.04967 -0.00008 0.00023 -0.00016 0.00009 2.04976 A48 2.14078 0.00007 -0.00055 0.00011 -0.00044 2.14033 A49 2.04967 -0.00008 0.00024 -0.00016 0.00008 2.04975 A50 2.14078 0.00007 -0.00055 0.00011 -0.00044 2.14033 A51 1.89999 0.00002 0.00032 0.00015 0.00046 1.90045 D1 -0.03247 0.00001 0.00441 0.00099 0.00541 -0.02706 D2 2.09307 0.00001 0.00486 0.00089 0.00575 2.09882 D3 -2.19536 0.00001 0.00493 0.00077 0.00570 -2.18965 D4 3.10957 0.00001 0.00389 0.00111 0.00500 3.11457 D5 -1.04807 0.00001 0.00433 0.00101 0.00534 -1.04273 D6 0.94669 0.00000 0.00440 0.00089 0.00529 0.95198 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14112 0.00000 -0.00054 0.00012 -0.00042 -3.14155 D9 3.14113 0.00000 0.00054 -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 0.00493 0.34347 D12 -1.78480 0.00004 0.00376 0.00225 0.00601 -1.77879 D13 2.49580 0.00003 0.00321 0.00206 0.00527 2.50107 D14 -2.82778 0.00001 0.00408 0.00154 0.00562 -2.82216 D15 1.33207 0.00004 0.00463 0.00206 0.00669 1.33876 D16 -0.67052 0.00002 0.00408 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 0.00071 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 -0.00303 -0.00166 -0.00469 -0.32528 D22 -2.91670 -0.00001 -0.00221 -0.00194 -0.00415 -2.92085 D23 0.85963 0.00002 -0.00282 -0.00171 -0.00453 0.85510 D24 1.80239 -0.00002 -0.00311 -0.00190 -0.00501 1.79738 D25 -0.79372 -0.00001 -0.00229 -0.00217 -0.00446 -0.79819 D26 2.98261 0.00002 -0.00290 -0.00194 -0.00485 2.97776 D27 -2.48490 -0.00003 -0.00297 -0.00198 -0.00496 -2.48985 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 0.00000 0.00000 0.00000 0.00001 D31 -2.56419 0.00001 0.00101 -0.00035 0.00066 -2.56353 D32 2.56420 -0.00001 -0.00101 0.00035 -0.00066 2.56354 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.62219 -0.00002 -0.00516 -0.00072 -0.00588 2.61631 D35 0.49539 -0.00002 -0.00562 -0.00065 -0.00627 0.48911 D36 -1.49688 -0.00001 -0.00583 -0.00052 -0.00636 -1.50323 D37 0.03072 -0.00001 -0.00418 -0.00094 -0.00511 0.02560 D38 -2.09609 -0.00001 -0.00464 -0.00087 -0.00551 -2.10160 D39 2.19483 0.00000 -0.00485 -0.00073 -0.00559 2.18924 D40 -1.18195 -0.00001 -0.00402 -0.00105 -0.00507 -1.18701 D41 2.97444 -0.00001 -0.00448 -0.00098 -0.00546 2.96898 D42 0.98217 0.00000 -0.00470 -0.00085 -0.00554 0.97663 D43 -0.03279 -0.00006 0.00116 -0.00022 0.00094 -0.03185 D44 2.40968 -0.00003 0.00129 -0.00001 0.00129 2.41096 D45 -2.50085 -0.00004 0.00050 -0.00008 0.00040 -2.50045 D46 -0.05838 -0.00001 0.00062 0.00013 0.00074 -0.05764 D47 0.32057 0.00002 0.00302 0.00167 0.00469 0.32526 D48 -1.80242 0.00002 0.00310 0.00190 0.00501 -1.79741 D49 2.48487 0.00003 0.00297 0.00199 0.00496 2.48983 D50 2.91669 0.00001 0.00221 0.00194 0.00415 2.92084 D51 0.79371 0.00001 0.00229 0.00218 0.00446 0.79817 D52 -1.20219 0.00002 0.00215 0.00226 0.00441 -1.19778 D53 -0.85965 -0.00002 0.00282 0.00171 0.00453 -0.85511 D54 -2.98263 -0.00002 0.00290 0.00194 0.00485 -2.97778 D55 1.30466 -0.00002 0.00277 0.00203 0.00480 1.30946 D56 -0.03071 0.00001 0.00417 0.00094 0.00511 -0.02560 D57 2.09610 0.00001 0.00464 0.00087 0.00550 2.10160 D58 -2.19483 0.00000 0.00485 0.00073 0.00559 -2.18924 D59 -2.62219 0.00002 0.00515 0.00072 0.00588 -2.61632 D60 -0.49539 0.00002 0.00562 0.00065 0.00627 -0.48912 D61 1.49688 0.00001 0.00583 0.00051 0.00635 1.50323 D62 1.18195 0.00001 0.00402 0.00105 0.00507 1.18701 D63 -2.97443 0.00001 0.00448 0.00098 0.00546 -2.96897 D64 -0.98217 0.00000 0.00470 0.00084 0.00554 -0.97663 D65 0.03280 0.00006 -0.00116 0.00021 -0.00095 0.03185 D66 -2.40967 0.00003 -0.00129 0.00001 -0.00129 -2.41096 D67 2.50085 0.00004 -0.00049 0.00007 -0.00040 2.50044 D68 0.05838 0.00001 -0.00063 -0.00012 -0.00075 0.05763 D69 -0.33852 -0.00002 -0.00321 -0.00173 -0.00493 -0.34345 D70 2.82779 -0.00001 -0.00408 -0.00154 -0.00562 2.82217 D71 1.78483 -0.00004 -0.00376 -0.00225 -0.00601 1.77882 D72 -1.33205 -0.00004 -0.00463 -0.00206 -0.00669 -1.33875 D73 -2.49577 -0.00003 -0.00321 -0.00207 -0.00528 -2.50105 D74 0.67054 -0.00002 -0.00408 -0.00188 -0.00596 0.66457 D75 0.03246 -0.00001 -0.00441 -0.00099 -0.00540 0.02706 D76 -2.09309 -0.00001 -0.00485 -0.00089 -0.00574 -2.09882 D77 2.19534 -0.00001 -0.00492 -0.00077 -0.00569 2.18965 D78 -3.10958 -0.00001 -0.00389 -0.00111 -0.00500 -3.11458 D79 1.04806 -0.00001 -0.00433 -0.00101 -0.00533 1.04273 D80 -0.94670 0.00000 -0.00440 -0.00088 -0.00529 -0.95199 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012468 0.001800 NO RMS Displacement 0.003591 0.001200 NO Predicted change in Energy=-1.057017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442293 -0.663818 -0.649809 2 6 0 -2.536647 -0.667399 -0.004239 3 6 0 -1.292452 -1.501446 -0.153180 4 6 0 0.011692 -0.767458 0.168343 5 6 0 0.011894 0.766133 0.174150 6 6 0 1.264521 -1.518378 -0.275361 7 6 0 -1.292059 1.502878 -0.141793 8 6 0 -2.536472 0.668050 0.000818 9 6 0 2.442467 0.668054 -0.644768 10 6 0 1.264919 1.520063 -0.263858 11 6 0 0.024544 -0.005585 1.470858 12 1 0 -0.885771 -0.007692 2.060029 13 17 0 1.430967 -0.009962 2.577624 14 1 0 3.344052 -1.198793 -0.941100 15 1 0 -3.479035 -1.204559 0.080616 16 1 0 -1.239884 -1.871363 -1.188641 17 1 0 -1.365877 -2.402067 0.473851 18 1 0 1.001958 -2.144504 -1.140066 19 1 0 1.562694 -2.224024 0.514308 20 1 0 -1.239397 1.880634 -1.174415 21 1 0 -1.365252 2.398731 0.492059 22 1 0 -3.478719 1.204799 0.089738 23 1 0 3.344365 1.204984 -0.932004 24 1 0 1.002520 2.152791 -1.123794 25 1 0 1.563278 2.219630 0.531133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020619 0.000000 3 C 3.859609 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 1.502542 3.904683 2.559946 1.526544 2.643884 7 C 4.347188 2.505598 3.004346 2.636357 1.530656 8 C 5.194737 1.335459 2.505597 2.929486 2.556136 9 C 1.331881 5.194737 4.347184 2.937774 2.566697 10 C 2.510877 4.393666 3.960040 2.643885 1.526543 11 C 3.282684 3.028797 2.570910 1.509026 1.509027 12 H 4.341628 2.724300 2.700923 2.227366 2.227363 13 Cl 3.444798 4.779142 4.135072 2.897028 2.897029 14 H 1.088218 5.978520 4.712704 3.538579 4.025915 15 H 5.990663 1.088042 2.218997 3.519080 4.009857 16 H 3.912408 2.129303 1.100810 2.150919 3.221883 17 H 4.334315 2.146705 1.099853 2.159393 3.467789 18 H 2.123052 3.999208 2.579106 2.142153 3.343531 19 H 2.136143 4.415492 3.019853 2.155663 3.385517 20 H 4.506028 3.089441 3.533299 3.221896 2.150923 21 H 5.018015 3.319583 3.953861 3.467783 2.159392 22 H 6.252763 2.097965 3.487483 4.009856 3.519081 23 H 2.094227 6.241223 5.425072 4.025917 3.538578 24 H 3.198576 4.661821 4.422944 3.343533 2.142153 25 H 3.237524 5.042910 4.740241 3.385518 2.155663 6 7 8 9 10 6 C 0.000000 7 C 3.960042 0.000000 8 C 4.393665 1.505270 0.000000 9 C 2.510877 3.859612 5.020619 0.000000 10 C 3.038463 2.559948 3.904684 1.502542 0.000000 11 C 2.622093 2.570904 3.028796 3.282685 2.622093 12 H 3.515676 2.700910 2.724296 4.341628 3.515673 13 Cl 3.231493 4.135067 4.779142 3.444800 3.231495 14 H 2.206760 5.425076 6.241224 2.094227 3.489073 15 H 4.767235 3.487484 2.097965 6.252763 5.481544 16 H 2.689000 3.533287 3.089429 4.506012 4.316368 17 H 2.874234 3.953867 3.319589 5.018012 4.780001 18 H 1.099403 4.422948 4.661820 3.198573 3.777029 19 H 1.100192 4.740241 5.042908 3.237526 3.835675 20 H 4.316386 1.100809 2.129304 3.912416 2.689001 21 H 4.779999 1.099854 2.146702 4.334322 2.874242 22 H 5.481544 2.218995 1.088042 5.990663 4.767235 23 H 3.489073 4.712707 5.978520 1.088218 2.206760 24 H 3.777031 2.579110 3.999209 2.123053 1.099403 25 H 3.835673 3.019853 4.415494 2.136143 1.100192 11 12 13 14 15 11 C 0.000000 12 H 1.084343 0.000000 13 Cl 1.789686 2.373854 0.000000 14 H 4.273222 5.321363 4.177874 0.000000 15 H 3.955424 3.474994 5.636508 6.899163 0.000000 16 H 3.486092 3.761984 4.978254 4.639622 2.658841 17 H 2.944558 2.911957 4.239147 5.062943 2.460507 18 H 3.513864 4.286035 4.308310 2.533646 4.738445 19 H 2.863977 3.646418 3.029306 2.518442 5.162018 20 H 3.486092 3.761975 4.978252 5.526781 4.013664 21 H 2.944540 2.911925 4.239130 6.097022 4.197745 22 H 3.955423 3.474991 5.636509 7.306852 2.409375 23 H 4.273223 5.321362 4.177879 2.403795 7.306852 24 H 3.513864 4.286030 4.308312 4.092586 5.727716 25 H 2.863977 3.646413 3.029308 4.126045 6.111706 16 17 18 19 20 16 H 0.000000 17 H 1.749686 0.000000 18 H 2.258943 2.877102 0.000000 19 H 3.298310 2.934257 1.748629 0.000000 20 H 3.752024 4.590676 4.607233 5.248973 0.000000 21 H 4.590661 4.800833 5.376663 5.472041 1.749686 22 H 4.013653 4.197752 5.727715 6.111705 2.658835 23 H 5.526763 6.097018 4.092583 4.126047 4.639627 24 H 4.607211 5.376663 4.297326 4.706770 2.258943 25 H 5.248958 5.472048 4.706767 4.443686 3.298303 21 22 23 24 25 21 H 0.000000 22 H 2.460504 0.000000 23 H 5.062952 6.899162 0.000000 24 H 2.877119 4.738445 2.533645 0.000000 25 H 2.934262 5.162020 2.518442 1.748628 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 -2.012356 1.405953 0.665922 2 6 0 2.795531 -0.040020 0.667731 3 6 0 1.591447 0.306008 1.502169 4 6 0 0.252940 0.203373 0.766798 5 6 0 0.252939 0.203354 -0.766803 6 6 0 -0.911709 0.841957 1.519220 7 6 0 1.591448 0.305958 -1.502177 8 6 0 2.795532 -0.040038 -0.667727 9 6 0 -2.012354 1.405938 -0.665959 10 6 0 -0.911708 0.841919 -1.519243 11 6 0 0.029197 -1.076917 0.000013 12 1 0 0.831687 -1.806169 0.000018 13 17 0 -1.538365 -1.940470 0.000026 14 1 0 -2.855202 1.837908 1.201873 15 1 0 3.711210 -0.278854 1.204693 16 1 0 1.707542 1.334874 1.875983 17 1 0 1.561348 -0.327951 2.400426 18 1 0 -0.512607 1.650186 2.148641 19 1 0 -1.334749 0.108620 2.221842 20 1 0 1.707544 1.334807 -1.876041 21 1 0 1.561349 -0.328042 -2.400406 22 1 0 3.711211 -0.278884 -1.204682 23 1 0 -2.855199 1.837882 -1.201922 24 1 0 -0.512605 1.650131 -2.148685 25 1 0 -1.334749 0.108564 -2.221844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019211 0.7230613 0.6812825 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 808.7079160917 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) = -887.153373203 A.U. after 7 cycles Convg = 0.7487D-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 -0.000009872 -0.000010454 -0.000007307 2 6 -0.000006101 -0.000022088 -0.000028467 3 6 0.000022205 0.000005084 0.000000575 4 6 -0.000100712 0.000022622 -0.000068493 5 6 -0.000101276 -0.000021954 -0.000068032 6 6 0.000034796 0.000055982 0.000009548 7 6 0.000022338 -0.000005014 0.000000581 8 6 -0.000006318 0.000022495 -0.000028024 9 6 -0.000009772 0.000010627 -0.000007133 10 6 0.000034865 -0.000056019 0.000008982 11 6 0.000373433 -0.000001495 0.000382401 12 1 -0.000055740 0.000000110 -0.000077564 13 17 -0.000191929 0.000000358 -0.000091174 14 1 0.000002827 0.000001474 0.000004822 15 1 -0.000006622 0.000012519 0.000007529 16 1 0.000001856 0.000010255 -0.000019967 17 1 0.000000888 -0.000005375 -0.000018973 18 1 0.000009624 -0.000017727 -0.000002021 19 1 -0.000011652 -0.000010813 0.000015749 20 1 0.000001896 -0.000010320 -0.000020203 21 1 0.000000999 0.000005608 -0.000019131 22 1 -0.000006594 -0.000012697 0.000007608 23 1 0.000002880 -0.000001544 0.000004906 24 1 0.000009666 0.000017736 -0.000002028 25 1 -0.000011687 0.000010629 0.000015817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382401 RMS 0.000071926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000203747 RMS 0.000025183 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= -3.05D-06 DEPred=-1.06D-06 R= 2.89D+00 SS= 1.41D+00 RLast= 4.17D-02 DXNew= 2.1898D+00 1.2501D-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 0.01071 0.01225 0.01524 Eigenvalues --- 0.01632 0.01837 0.01876 0.02004 0.02077 Eigenvalues --- 0.02733 0.02932 0.03203 0.03812 0.03928 Eigenvalues --- 0.04240 0.04523 0.05584 0.05833 0.05888 Eigenvalues --- 0.05893 0.06940 0.09664 0.09829 0.09894 Eigenvalues --- 0.10040 0.10070 0.10175 0.10322 0.10390 Eigenvalues --- 0.11469 0.11802 0.15699 0.15979 0.15995 Eigenvalues --- 0.16000 0.16029 0.18428 0.18646 0.19245 Eigenvalues --- 0.21933 0.21996 0.22411 0.24372 0.27333 Eigenvalues --- 0.29898 0.30746 0.31140 0.31380 0.31835 Eigenvalues --- 0.32269 0.32295 0.32304 0.32319 0.32329 Eigenvalues --- 0.32425 0.32453 0.32752 0.32815 0.33372 Eigenvalues --- 0.33558 0.33938 0.34162 0.34215 0.34289 Eigenvalues --- 0.34778 0.35059 0.56642 0.57574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.59065284D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76598 -0.65479 -0.53080 0.47963 -0.06002 Iteration 1 RMS(Cart)= 0.00223214 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 -0.00048 -0.00007 -0.00055 2.89754 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 -0.00009 0.00007 2.89259 R14 2.88475 0.00001 0.00024 -0.00014 0.00011 2.88486 R15 2.85165 0.00010 0.00034 0.00016 0.00050 2.85214 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 2.04911 0.00000 0.00003 -0.00003 0.00000 2.04911 R27 3.38202 -0.00020 -0.00115 -0.00018 -0.00133 3.38068 A1 2.17475 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A2 2.02267 0.00000 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 -0.00043 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 1.89408 A11 1.90688 -0.00001 0.00025 -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 -0.00029 2.07166 A14 1.98483 0.00000 -0.00005 -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 2.08622 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 0.00060 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 -0.00002 0.00002 2.02193 A24 1.89136 -0.00001 0.00014 -0.00012 0.00002 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 0.00029 -0.00019 0.00010 1.89529 A33 1.91997 0.00000 0.00009 0.00013 0.00022 1.92019 A34 1.83825 0.00000 0.00015 -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 0.00003 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 1.90627 A44 1.89136 -0.00001 0.00014 -0.00012 0.00001 1.89138 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 2.04976 -0.00005 -0.00077 0.00000 -0.00077 2.04899 A48 2.14033 0.00006 0.00033 -0.00005 0.00028 2.14061 A49 2.04975 -0.00005 -0.00077 0.00000 -0.00076 2.04899 A50 2.14033 0.00006 0.00033 -0.00004 0.00028 2.14061 A51 1.90045 0.00000 0.00067 0.00010 0.00076 1.90121 D1 -0.02706 0.00000 0.00305 0.00013 0.00318 -0.02389 D2 2.09882 0.00000 0.00342 -0.00006 0.00336 2.10218 D3 -2.18965 0.00000 0.00316 0.00006 0.00322 -2.18643 D4 3.11457 0.00000 0.00316 -0.00020 0.00296 3.11754 D5 -1.04273 0.00001 0.00353 -0.00038 0.00315 -1.03958 D6 0.95198 0.00000 0.00327 -0.00026 0.00301 0.95499 D7 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D8 -3.14155 0.00000 0.00011 -0.00034 -0.00022 3.14142 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 -2.81844 D15 1.33876 0.00001 0.00386 0.00045 0.00431 1.34307 D16 -0.66456 0.00001 0.00348 0.00052 0.00400 -0.66056 D17 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D18 3.11691 0.00000 0.00061 -0.00001 0.00060 3.11751 D19 -3.11692 0.00000 -0.00061 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 -0.00042 -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 -0.00041 -0.00277 -0.80096 D26 2.97776 0.00002 -0.00239 -0.00053 -0.00292 2.97484 D27 -2.48985 -0.00002 -0.00269 -0.00060 -0.00329 -2.49315 D28 1.19776 -0.00001 -0.00228 -0.00044 -0.00273 1.19504 D29 -1.30948 0.00002 -0.00232 -0.00056 -0.00288 -1.31236 D30 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D31 -2.56353 0.00002 0.00046 0.00020 0.00067 -2.56287 D32 2.56354 -0.00002 -0.00047 -0.00020 -0.00067 2.56287 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61631 -0.00002 -0.00337 -0.00032 -0.00370 2.61262 D35 0.48911 -0.00001 -0.00372 -0.00011 -0.00383 0.48529 D36 -1.50323 0.00000 -0.00349 -0.00017 -0.00366 -1.50689 D37 0.02560 0.00000 -0.00288 -0.00012 -0.00300 0.02260 D38 -2.10160 0.00001 -0.00323 0.00010 -0.00313 -2.10473 D39 2.18924 0.00001 -0.00300 0.00003 -0.00296 2.18628 D40 -1.18701 -0.00002 -0.00294 -0.00023 -0.00317 -1.19018 D41 2.96898 -0.00001 -0.00328 -0.00001 -0.00330 2.96568 D42 0.97663 0.00000 -0.00305 -0.00007 -0.00313 0.97350 D43 -0.03185 -0.00004 -0.00026 0.00006 -0.00020 -0.03205 D44 2.41096 -0.00002 0.00033 0.00018 0.00051 2.41147 D45 -2.50045 -0.00004 -0.00046 0.00000 -0.00046 -2.50092 D46 -0.05764 -0.00001 0.00013 0.00011 0.00024 -0.05740 D47 0.32526 0.00002 0.00261 0.00042 0.00303 0.32829 D48 -1.79741 0.00002 0.00278 0.00058 0.00335 -1.79405 D49 2.48983 0.00002 0.00270 0.00061 0.00331 2.49314 D50 2.92084 0.00000 0.00220 0.00026 0.00245 2.92329 D51 0.79817 0.00000 0.00236 0.00041 0.00278 0.80095 D52 -1.19778 0.00001 0.00229 0.00045 0.00273 -1.19504 D53 -0.85511 -0.00002 0.00223 0.00038 0.00261 -0.85250 D54 -2.97778 -0.00002 0.00240 0.00054 0.00294 -2.97484 D55 1.30946 -0.00002 0.00233 0.00057 0.00289 1.31235 D56 -0.02560 0.00000 0.00288 0.00012 0.00300 -0.02260 D57 2.10160 -0.00001 0.00323 -0.00010 0.00313 2.10473 D58 -2.18924 -0.00001 0.00299 -0.00003 0.00296 -2.18628 D59 -2.61632 0.00002 0.00337 0.00032 0.00370 -2.61262 D60 -0.48912 0.00001 0.00372 0.00011 0.00383 -0.48529 D61 1.50323 0.00000 0.00349 0.00017 0.00366 1.50688 D62 1.18701 0.00002 0.00294 0.00023 0.00316 1.19017 D63 -2.96897 0.00001 0.00328 0.00001 0.00329 -2.96568 D64 -0.97663 0.00000 0.00305 0.00007 0.00312 -0.97351 D65 0.03185 0.00004 0.00026 -0.00006 0.00020 0.03205 D66 -2.41096 0.00002 -0.00033 -0.00018 -0.00051 -2.41147 D67 2.50044 0.00004 0.00046 0.00001 0.00047 2.50092 D68 0.05763 0.00001 -0.00013 -0.00011 -0.00024 0.05739 D69 -0.34345 -0.00002 -0.00273 -0.00044 -0.00316 -0.34662 D70 2.82217 -0.00001 -0.00331 -0.00043 -0.00373 2.81844 D71 1.77882 -0.00001 -0.00330 -0.00046 -0.00375 1.77506 D72 -1.33875 -0.00001 -0.00387 -0.00045 -0.00432 -1.34307 D73 -2.50105 -0.00002 -0.00291 -0.00053 -0.00344 -2.50449 D74 0.66457 -0.00001 -0.00348 -0.00053 -0.00401 0.66056 D75 0.02706 0.00000 -0.00304 -0.00013 -0.00317 0.02389 D76 -2.09882 0.00000 -0.00341 0.00005 -0.00336 -2.10218 D77 2.18965 0.00000 -0.00315 -0.00006 -0.00321 2.18643 D78 -3.11458 0.00000 -0.00316 0.00020 -0.00296 -3.11753 D79 1.04273 -0.00001 -0.00353 0.00038 -0.00314 1.03958 D80 -0.95199 0.00000 -0.00326 0.00026 -0.00300 -0.95499 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008004 0.001800 NO RMS Displacement 0.002232 0.001200 NO Predicted change in Energy=-6.508011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441701 -0.663816 -0.651135 2 6 0 -2.536523 -0.667422 -0.003535 3 6 0 -1.292209 -1.500928 -0.154709 4 6 0 0.011690 -0.767313 0.168832 5 6 0 0.011892 0.765985 0.174640 6 6 0 1.264894 -1.518342 -0.273824 7 6 0 -1.291816 1.502373 -0.143329 8 6 0 -2.536348 0.668070 0.001525 9 6 0 2.441876 0.668066 -0.646091 10 6 0 1.265292 1.520018 -0.262317 11 6 0 0.023872 -0.005590 1.471746 12 1 0 -0.887343 -0.007697 2.059524 13 17 0 1.428891 -0.009971 2.579156 14 1 0 3.342832 -1.198765 -0.944438 15 1 0 -3.478731 -1.204529 0.083544 16 1 0 -1.239202 -1.867647 -1.191309 17 1 0 -1.365415 -2.403402 0.469619 18 1 0 1.002382 -2.146983 -1.136737 19 1 0 1.564054 -2.221803 0.517464 20 1 0 -1.238713 1.876926 -1.177118 21 1 0 -1.364786 2.400106 0.487824 22 1 0 -3.478415 1.204749 0.092672 23 1 0 3.343148 1.204984 -0.935334 24 1 0 1.002945 2.155244 -1.120445 25 1 0 1.564635 2.217388 0.534275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020171 0.000000 3 C 3.858663 1.505292 0.000000 4 C 2.566712 2.555989 1.530694 0.000000 5 C 2.937722 2.929304 2.635915 1.533310 0.000000 6 C 1.502482 3.904855 2.559935 1.526601 2.643726 7 C 4.346192 2.505364 3.003323 2.635915 1.530694 8 C 5.194310 1.335502 2.505363 2.929303 2.555990 9 C 1.331892 5.194311 4.346192 2.937723 2.566712 10 C 2.510826 4.393821 3.959609 2.643727 1.526600 11 C 3.284172 3.028217 2.571665 1.509290 1.509290 12 H 4.342891 2.722360 2.701201 2.227104 2.227104 13 Cl 3.447910 4.777765 4.135378 2.896841 2.896841 14 H 1.088225 5.977829 4.711537 3.538648 4.025884 15 H 5.990296 1.088036 2.219346 3.518732 4.009449 16 H 3.910249 2.129410 1.100832 2.150686 3.219794 17 H 4.333172 2.146857 1.099819 2.159555 3.468285 18 H 2.123024 3.999637 2.578161 2.142305 3.344573 19 H 2.136168 4.416138 3.021541 2.155671 3.384319 20 H 4.503053 3.087931 3.529601 3.219797 2.150687 21 H 5.017389 3.320260 3.954262 3.468283 2.159555 22 H 6.252404 2.097961 3.487318 4.009447 3.518732 23 H 2.094228 6.240568 5.423824 4.025885 3.538647 24 H 3.199589 4.662914 4.423570 3.344572 2.142305 25 H 3.236631 5.042903 4.739423 3.384321 2.155671 6 7 8 9 10 6 C 0.000000 7 C 3.959610 0.000000 8 C 4.393820 1.505292 0.000000 9 C 2.510827 3.858664 5.020171 0.000000 10 C 3.038382 2.559935 3.904855 1.502482 0.000000 11 C 2.622131 2.571663 3.028216 3.284172 2.622132 12 H 3.515492 2.701198 2.722359 4.342891 3.515493 13 Cl 3.231342 4.135378 4.777765 3.447911 3.231346 14 H 2.206735 5.423825 6.240567 2.094228 3.489017 15 H 4.767407 3.487318 2.097961 6.252405 5.481654 16 H 2.689664 3.529598 3.087928 4.503048 4.314138 17 H 2.873075 3.954263 3.320261 5.017388 4.780123 18 H 1.099419 4.423573 4.662915 3.199590 3.778971 19 H 1.100223 4.739422 5.042901 3.236631 3.833868 20 H 4.314144 1.100832 2.129411 3.910252 2.689663 21 H 4.780121 1.099820 2.146856 4.333174 2.873078 22 H 5.481654 2.219346 1.088036 5.990296 4.767407 23 H 3.489017 4.711538 5.977830 1.088225 2.206735 24 H 3.778971 2.578163 3.999637 2.123024 1.099419 25 H 3.833869 3.021540 4.416137 2.136168 1.100223 11 12 13 14 15 11 C 0.000000 12 H 1.084343 0.000000 13 Cl 1.788981 2.373807 0.000000 14 H 4.275173 5.323233 4.182358 0.000000 15 H 3.953832 3.471627 5.633809 6.898587 0.000000 16 H 3.486327 3.761799 4.978562 4.637174 2.660915 17 H 2.946842 2.914748 4.241085 5.061452 2.460174 18 H 3.513863 4.285288 4.307736 2.532549 4.738954 19 H 2.862589 3.645485 3.026721 2.519488 5.162636 20 H 3.486327 3.761797 4.978563 5.523095 4.012769 21 H 2.946837 2.914739 4.241082 6.096303 4.198285 22 H 3.953831 3.471626 5.633809 7.306291 2.409295 23 H 4.275174 5.323234 4.182360 2.403766 7.306292 24 H 3.513864 4.285289 4.307741 4.093339 5.729144 25 H 2.862592 3.645488 3.026730 4.125370 6.111319 16 17 18 19 20 16 H 0.000000 17 H 1.749755 0.000000 18 H 2.259581 2.872732 0.000000 19 H 3.302057 2.935482 1.748558 0.000000 20 H 3.744600 4.587920 4.606081 5.246589 0.000000 21 H 4.587915 4.803542 5.377611 5.471839 1.749755 22 H 4.012767 4.198287 5.729144 6.111317 2.660912 23 H 5.523089 6.096302 4.093340 4.125369 4.637178 24 H 4.606072 5.377609 4.302258 4.707030 2.259581 25 H 5.246585 5.471844 4.707031 4.439223 3.302052 21 22 23 24 25 21 H 0.000000 22 H 2.460173 0.000000 23 H 5.061456 6.898588 0.000000 24 H 2.872740 4.738954 2.532549 0.000000 25 H 2.935482 5.162636 2.519488 1.748558 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 1.407237 0.665954 2 6 0 2.794986 -0.040005 0.667752 3 6 0 1.591102 0.308078 1.501663 4 6 0 0.252522 0.203252 0.766656 5 6 0 0.252521 0.203262 -0.766654 6 6 0 -0.912750 0.840696 1.519195 7 6 0 1.591103 0.308092 -1.501660 8 6 0 2.794986 -0.039997 -0.667750 9 6 0 -2.012051 1.407246 -0.665939 10 6 0 -0.912748 0.840717 -1.519187 11 6 0 0.029540 -1.077554 -0.000007 12 1 0 0.833238 -1.805474 -0.000011 13 17 0 -1.536629 -1.942173 -0.000010 14 1 0 -2.854007 1.840956 1.201893 15 1 0 3.710156 -0.280896 1.204647 16 1 0 1.706818 1.338158 1.872305 17 1 0 1.561305 -0.323208 2.401771 18 1 0 -0.514095 1.647196 2.151139 19 1 0 -1.336930 0.105862 2.219610 20 1 0 1.706820 1.338174 -1.872295 21 1 0 1.561307 -0.323188 -2.401771 22 1 0 3.710157 -0.280883 -1.204648 23 1 0 -2.854007 1.840972 -1.201873 24 1 0 -0.514092 1.647226 -2.151118 25 1 0 -1.336927 0.105894 -2.219613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011559 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 808.7118008718 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 = 0.8507D-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 0.000013128 0.000006170 0.000009872 2 6 -0.000012725 0.000016954 -0.000003045 3 6 0.000012356 0.000013047 0.000009693 4 6 -0.000002792 -0.000013513 -0.000026522 5 6 -0.000003431 0.000013583 -0.000026226 6 6 -0.000009888 -0.000005276 0.000007558 7 6 0.000012542 -0.000013030 0.000009620 8 6 -0.000012857 -0.000016891 -0.000003146 9 6 0.000013027 -0.000006304 0.000009815 10 6 -0.000009703 0.000005257 0.000007687 11 6 0.000028290 -0.000000260 0.000071718 12 1 -0.000016729 0.000000109 -0.000017645 13 17 -0.000032949 0.000000120 -0.000021787 14 1 0.000000878 0.000000866 0.000008189 15 1 0.000003902 -0.000006509 -0.000013840 16 1 0.000000192 -0.000001091 -0.000006396 17 1 -0.000001135 -0.000001676 -0.000007434 18 1 0.000005862 0.000000983 0.000003423 19 1 0.000001189 0.000003374 0.000002243 20 1 0.000000218 0.000001064 -0.000006402 21 1 -0.000001110 0.000001768 -0.000007479 22 1 0.000003863 0.000006585 -0.000013742 23 1 0.000000852 -0.000000907 0.000008172 24 1 0.000005836 -0.000001040 0.000003464 25 1 0.000001184 -0.000003384 0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071718 RMS 0.000013453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035912 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=-6.51D-07 R= 1.58D+00 SS= 1.41D+00 RLast= 2.55D-02 DXNew= 2.1898D+00 7.6466D-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 0.01071 0.01225 0.01540 Eigenvalues --- 0.01629 0.01837 0.01876 0.02004 0.02077 Eigenvalues --- 0.02734 0.02929 0.03203 0.03812 0.03870 Eigenvalues --- 0.04246 0.04520 0.05057 0.05830 0.05888 Eigenvalues --- 0.05894 0.06111 0.09717 0.09826 0.09890 Eigenvalues --- 0.10040 0.10052 0.10161 0.10320 0.10431 Eigenvalues --- 0.11469 0.11677 0.15337 0.15991 0.15995 Eigenvalues --- 0.16000 0.16058 0.18413 0.18641 0.18946 Eigenvalues --- 0.21589 0.21932 0.21995 0.24191 0.25799 Eigenvalues --- 0.29891 0.30700 0.30746 0.31328 0.31710 Eigenvalues --- 0.32236 0.32269 0.32304 0.32304 0.32321 Eigenvalues --- 0.32401 0.32453 0.32650 0.32747 0.33373 Eigenvalues --- 0.33553 0.33829 0.34162 0.34208 0.34289 Eigenvalues --- 0.34589 0.35008 0.56679 0.57585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.88005600D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07266 -0.02533 -0.14850 0.16393 -0.06276 Iteration 1 RMS(Cart)= 0.00010116 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 2.89754 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 -0.00002 2.89257 R14 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R15 2.85214 0.00002 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 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 R27 3.38068 -0.00004 -0.00018 -0.00004 -0.00022 3.38046 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 -0.00005 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 1.89408 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 0.00006 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 1.90627 0.00000 0.00000 0.00001 0.00001 1.90629 A44 1.89138 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 2.04899 -0.00001 -0.00010 -0.00005 -0.00015 2.04884 A48 2.14061 0.00000 0.00007 -0.00003 0.00004 2.14065 A49 2.04899 -0.00001 -0.00011 -0.00005 -0.00015 2.04884 A50 2.14061 0.00000 0.00007 -0.00003 0.00004 2.14065 A51 1.90121 0.00001 0.00007 0.00009 0.00016 1.90137 D1 -0.02389 0.00000 0.00013 -0.00008 0.00004 -0.02384 D2 2.10218 0.00000 0.00012 -0.00005 0.00007 2.10225 D3 -2.18643 0.00000 0.00009 -0.00005 0.00005 -2.18639 D4 3.11754 0.00000 0.00014 -0.00002 0.00013 3.11766 D5 -1.03958 0.00000 0.00014 0.00002 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 3.14142 0.00000 0.00002 0.00007 0.00009 3.14150 D9 -3.14142 0.00000 -0.00002 -0.00007 -0.00009 -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 -2.81844 0.00000 0.00002 0.00001 0.00003 -2.81841 D15 1.34307 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 -0.00018 -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 1.79389 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 1.19504 0.00000 -0.00012 -0.00010 -0.00022 1.19481 D29 -1.31236 0.00000 -0.00004 -0.00013 -0.00017 -1.31253 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56287 0.00000 -0.00006 0.00000 -0.00006 -2.56293 D32 2.56287 0.00000 0.00006 0.00000 0.00006 2.56293 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61262 0.00000 -0.00007 0.00006 -0.00001 2.61261 D35 0.48529 0.00000 -0.00005 0.00003 -0.00002 0.48527 D36 -1.50689 0.00000 -0.00001 -0.00002 -0.00003 -1.50692 D37 0.02260 0.00000 -0.00012 0.00008 -0.00004 0.02256 D38 -2.10473 0.00000 -0.00011 0.00005 -0.00005 -2.10478 D39 2.18628 0.00000 -0.00007 0.00000 -0.00007 2.18621 D40 -1.19018 0.00000 -0.00014 0.00007 -0.00007 -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 -0.03205 -0.00001 -0.00014 -0.00001 -0.00014 -0.03219 D44 2.41147 0.00000 -0.00007 0.00006 -0.00001 2.41146 D45 -2.50092 -0.00001 -0.00008 -0.00004 -0.00012 -2.50103 D46 -0.05740 0.00000 -0.00001 0.00003 0.00002 -0.05738 D47 0.32829 0.00000 0.00004 0.00010 0.00014 0.32843 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 0.00020 0.80115 D52 -1.19504 0.00000 0.00012 0.00011 0.00022 -1.19482 D53 -0.85250 0.00000 0.00002 0.00011 0.00013 -0.85238 D54 -2.97484 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 2.10473 0.00000 0.00011 -0.00005 0.00005 2.10478 D58 -2.18628 0.00000 0.00007 0.00000 0.00007 -2.18622 D59 -2.61262 0.00000 0.00007 -0.00006 0.00001 -2.61261 D60 -0.48529 0.00000 0.00005 -0.00003 0.00002 -0.48527 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 -2.96568 0.00000 0.00013 -0.00005 0.00008 -2.96561 D64 -0.97351 0.00000 0.00009 0.00000 0.00009 -0.97342 D65 0.03205 0.00001 0.00014 0.00001 0.00014 0.03219 D66 -2.41147 0.00000 0.00007 -0.00006 0.00001 -2.41146 D67 2.50092 0.00001 0.00008 0.00004 0.00011 2.50103 D68 0.05739 0.00000 0.00001 -0.00003 -0.00002 0.05738 D69 -0.34662 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 0.66056 0.00000 -0.00005 -0.00003 -0.00008 0.66048 D75 0.02389 0.00000 -0.00013 0.00008 -0.00004 0.02384 D76 -2.10218 0.00000 -0.00012 0.00005 -0.00007 -2.10225 D77 2.18643 0.00000 -0.00009 0.00005 -0.00005 2.18639 D78 -3.11753 0.00000 -0.00014 0.00002 -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 0.000374 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.396995D-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(1,14) 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(2,15) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,17) 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(6,18) 1.0994 -DE/DX = 0.0 ! ! R17 R(6,19) 1.1002 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R19 R(7,20) 1.1008 -DE/DX = 0.0 ! ! R20 R(7,21) 1.0998 -DE/DX = 0.0 ! ! R21 R(8,22) 1.088 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5025 -DE/DX = 0.0 ! ! R23 R(9,23) 1.0882 -DE/DX = 0.0 ! ! R24 R(10,24) 1.0994 -DE/DX = 0.0 ! ! R25 R(10,25) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,12) 1.0843 -DE/DX = 0.0 ! ! R27 R(11,13) 1.789 -DE/DX = 0.0 ! ! A1 A(6,1,9) 124.6032 -DE/DX = 0.0 ! ! A2 A(6,1,14) 115.8926 -DE/DX = 0.0 ! ! A3 A(9,1,14) 119.5042 -DE/DX = 0.0 ! ! A4 A(3,2,8) 123.6409 -DE/DX = 0.0 ! ! A5 A(3,2,15) 116.7778 -DE/DX = 0.0 ! ! A6 A(8,2,15) 119.5679 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6795 -DE/DX = 0.0 ! ! A8 A(2,3,16) 108.5922 -DE/DX = 0.0 ! ! A9 A(2,3,17) 110.0189 -DE/DX = 0.0 ! ! A10 A(4,3,16) 108.5225 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2679 -DE/DX = 0.0 ! ! A12 A(16,3,17) 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) 115.5453 -DE/DX = 0.0 ! ! A16 A(5,4,6) 119.5346 -DE/DX = 0.0 ! ! A17 A(6,4,11) 119.4705 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.697 -DE/DX = 0.0 ! ! A19 A(4,5,10) 119.5346 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 115.5452 -DE/DX = 0.0 ! ! A22 A(10,5,11) 119.4706 -DE/DX = 0.0 ! ! A23 A(1,6,4) 115.8483 -DE/DX = 0.0 ! ! A24 A(1,6,18) 108.3679 -DE/DX = 0.0 ! ! A25 A(1,6,19) 109.3468 -DE/DX = 0.0 ! ! A26 A(4,6,18) 108.2325 -DE/DX = 0.0 ! ! A27 A(4,6,19) 109.2215 -DE/DX = 0.0 ! ! A28 A(18,6,19) 105.297 -DE/DX = 0.0 ! ! A29 A(5,7,8) 114.6795 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.5226 -DE/DX = 0.0 ! ! A31 A(5,7,21) 109.2678 -DE/DX = 0.0 ! ! A32 A(8,7,20) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,21) 110.0188 -DE/DX = 0.0 ! ! A34 A(20,7,21) 105.3309 -DE/DX = 0.0 ! ! A35 A(2,8,7) 123.6409 -DE/DX = 0.0 ! ! A36 A(2,8,22) 119.5679 -DE/DX = 0.0 ! ! A37 A(7,8,22) 116.7777 -DE/DX = 0.0 ! ! A38 A(1,9,10) 124.6032 -DE/DX = 0.0 ! ! A39 A(1,9,23) 119.5042 -DE/DX = 0.0 ! ! A40 A(10,9,23) 115.8926 -DE/DX = 0.0 ! ! A41 A(5,10,9) 115.8483 -DE/DX = 0.0 ! ! A42 A(5,10,24) 108.2326 -DE/DX = 0.0 ! ! A43 A(5,10,25) 109.2215 -DE/DX = 0.0 ! ! A44 A(9,10,24) 108.3679 -DE/DX = 0.0 ! ! A45 A(9,10,25) 109.3468 -DE/DX = 0.0 ! ! A46 A(24,10,25) 105.297 -DE/DX = 0.0 ! ! A47 A(4,11,12) 117.3985 -DE/DX = 0.0 ! ! A48 A(4,11,13) 122.6481 -DE/DX = 0.0 ! ! A49 A(5,11,12) 117.3985 -DE/DX = 0.0 ! ! A50 A(5,11,13) 122.6481 -DE/DX = 0.0 ! ! A51 A(12,11,13) 108.9311 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -1.3686 -DE/DX = 0.0 ! ! D2 D(9,1,6,18) 120.4462 -DE/DX = 0.0 ! ! D3 D(9,1,6,19) -125.2733 -DE/DX = 0.0 ! ! D4 D(14,1,6,4) 178.6216 -DE/DX = 0.0 ! ! D5 D(14,1,6,18) -59.5635 -DE/DX = 0.0 ! ! D6 D(14,1,6,19) 54.7169 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,9,23) 179.9899 -DE/DX = 0.0 ! ! D9 D(14,1,9,10) -179.9899 -DE/DX = 0.0 ! ! D10 D(14,1,9,23) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 19.8598 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) -101.7033 -DE/DX = 0.0 ! ! D13 D(8,2,3,17) 143.4969 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) -161.4845 -DE/DX = 0.0 ! ! D15 D(15,2,3,16) 76.9525 -DE/DX = 0.0 ! ! D16 D(15,2,3,17) -37.8473 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,2,8,22) 178.6202 -DE/DX = 0.0 ! ! D19 D(15,2,8,7) -178.6203 -DE/DX = 0.0 ! ! D20 D(15,2,8,22) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -18.81 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -167.4925 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 48.8445 -DE/DX = 0.0 ! ! D24 D(16,3,4,5) 102.7912 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -45.8914 -DE/DX = 0.0 ! ! D26 D(16,3,4,11) 170.4456 -DE/DX = 0.0 ! ! D27 D(17,3,4,5) -142.8469 -DE/DX = 0.0 ! ! D28 D(17,3,4,6) 68.4705 -DE/DX = 0.0 ! ! D29 D(17,3,4,11) -75.1925 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8416 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8419 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 149.6919 -DE/DX = 0.0 ! ! D35 D(3,4,6,18) 27.805 -DE/DX = 0.0 ! ! D36 D(3,4,6,19) -86.3383 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 1.2947 -DE/DX = 0.0 ! ! D38 D(5,4,6,18) -120.5922 -DE/DX = 0.0 ! ! D39 D(5,4,6,19) 125.2645 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -68.1921 -DE/DX = 0.0 ! ! D41 D(11,4,6,18) 169.921 -DE/DX = 0.0 ! ! D42 D(11,4,6,19) 55.7777 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) -1.8363 -DE/DX = 0.0 ! ! D44 D(3,4,11,13) 138.1672 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -143.292 -DE/DX = 0.0 ! ! D46 D(6,4,11,13) -3.2886 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 18.8096 -DE/DX = 0.0 ! ! D48 D(4,5,7,20) -102.7916 -DE/DX = 0.0 ! ! D49 D(4,5,7,21) 142.8465 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 167.4923 -DE/DX = 0.0 ! ! D51 D(10,5,7,20) 45.891 -DE/DX = 0.0 ! ! D52 D(10,5,7,21) -68.4709 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -48.8447 -DE/DX = 0.0 ! ! D54 D(11,5,7,20) -170.446 -DE/DX = 0.0 ! ! D55 D(11,5,7,21) 75.1921 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -1.2949 -DE/DX = 0.0 ! ! D57 D(4,5,10,24) 120.592 -DE/DX = 0.0 ! ! D58 D(4,5,10,25) -125.2647 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -149.6921 -DE/DX = 0.0 ! ! D60 D(7,5,10,24) -27.8052 -DE/DX = 0.0 ! ! D61 D(7,5,10,25) 86.338 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 68.192 -DE/DX = 0.0 ! ! D63 D(11,5,10,24) -169.9211 -DE/DX = 0.0 ! ! D64 D(11,5,10,25) -55.7779 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) 1.8362 -DE/DX = 0.0 ! ! D66 D(7,5,11,13) -138.1672 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 143.292 -DE/DX = 0.0 ! ! D68 D(10,5,11,13) 3.2885 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -19.8596 -DE/DX = 0.0 ! ! D70 D(5,7,8,22) 161.4846 -DE/DX = 0.0 ! ! D71 D(20,7,8,2) 101.7036 -DE/DX = 0.0 ! ! D72 D(20,7,8,22) -76.9522 -DE/DX = 0.0 ! ! D73 D(21,7,8,2) -143.4966 -DE/DX = 0.0 ! ! D74 D(21,7,8,22) 37.8476 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 1.3687 -DE/DX = 0.0 ! ! D76 D(1,9,10,24) -120.4461 -DE/DX = 0.0 ! ! D77 D(1,9,10,25) 125.2734 -DE/DX = 0.0 ! ! D78 D(23,9,10,5) -178.6215 -DE/DX = 0.0 ! ! D79 D(23,9,10,24) 59.5636 -DE/DX = 0.0 ! ! D80 D(23,9,10,25) -54.7168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441701 -0.663816 -0.651135 2 6 0 -2.536523 -0.667422 -0.003535 3 6 0 -1.292209 -1.500928 -0.154709 4 6 0 0.011690 -0.767313 0.168832 5 6 0 0.011892 0.765985 0.174640 6 6 0 1.264894 -1.518342 -0.273824 7 6 0 -1.291816 1.502373 -0.143329 8 6 0 -2.536348 0.668070 0.001525 9 6 0 2.441876 0.668066 -0.646091 10 6 0 1.265292 1.520018 -0.262317 11 6 0 0.023872 -0.005590 1.471746 12 1 0 -0.887343 -0.007697 2.059524 13 17 0 1.428891 -0.009971 2.579156 14 1 0 3.342832 -1.198765 -0.944438 15 1 0 -3.478731 -1.204529 0.083544 16 1 0 -1.239202 -1.867647 -1.191309 17 1 0 -1.365415 -2.403402 0.469619 18 1 0 1.002382 -2.146983 -1.136737 19 1 0 1.564054 -2.221803 0.517464 20 1 0 -1.238713 1.876926 -1.177118 21 1 0 -1.364786 2.400106 0.487824 22 1 0 -3.478415 1.204749 0.092672 23 1 0 3.343148 1.204984 -0.935334 24 1 0 1.002945 2.155244 -1.120445 25 1 0 1.564635 2.217388 0.534275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020171 0.000000 3 C 3.858663 1.505292 0.000000 4 C 2.566712 2.555989 1.530694 0.000000 5 C 2.937722 2.929304 2.635915 1.533310 0.000000 6 C 1.502482 3.904855 2.559935 1.526601 2.643726 7 C 4.346192 2.505364 3.003323 2.635915 1.530694 8 C 5.194310 1.335502 2.505363 2.929303 2.555990 9 C 1.331892 5.194311 4.346192 2.937723 2.566712 10 C 2.510826 4.393821 3.959609 2.643727 1.526600 11 C 3.284172 3.028217 2.571665 1.509290 1.509290 12 H 4.342891 2.722360 2.701201 2.227104 2.227104 13 Cl 3.447910 4.777765 4.135378 2.896841 2.896841 14 H 1.088225 5.977829 4.711537 3.538648 4.025884 15 H 5.990296 1.088036 2.219346 3.518732 4.009449 16 H 3.910249 2.129410 1.100832 2.150686 3.219794 17 H 4.333172 2.146857 1.099819 2.159555 3.468285 18 H 2.123024 3.999637 2.578161 2.142305 3.344573 19 H 2.136168 4.416138 3.021541 2.155671 3.384319 20 H 4.503053 3.087931 3.529601 3.219797 2.150687 21 H 5.017389 3.320260 3.954262 3.468283 2.159555 22 H 6.252404 2.097961 3.487318 4.009447 3.518732 23 H 2.094228 6.240568 5.423824 4.025885 3.538647 24 H 3.199589 4.662914 4.423570 3.344572 2.142305 25 H 3.236631 5.042903 4.739423 3.384321 2.155671 6 7 8 9 10 6 C 0.000000 7 C 3.959610 0.000000 8 C 4.393820 1.505292 0.000000 9 C 2.510827 3.858664 5.020171 0.000000 10 C 3.038382 2.559935 3.904855 1.502482 0.000000 11 C 2.622131 2.571663 3.028216 3.284172 2.622132 12 H 3.515492 2.701198 2.722359 4.342891 3.515493 13 Cl 3.231342 4.135378 4.777765 3.447911 3.231346 14 H 2.206735 5.423825 6.240567 2.094228 3.489017 15 H 4.767407 3.487318 2.097961 6.252405 5.481654 16 H 2.689664 3.529598 3.087928 4.503048 4.314138 17 H 2.873075 3.954263 3.320261 5.017388 4.780123 18 H 1.099419 4.423573 4.662915 3.199590 3.778971 19 H 1.100223 4.739422 5.042901 3.236631 3.833868 20 H 4.314144 1.100832 2.129411 3.910252 2.689663 21 H 4.780121 1.099820 2.146856 4.333174 2.873078 22 H 5.481654 2.219346 1.088036 5.990296 4.767407 23 H 3.489017 4.711538 5.977830 1.088225 2.206735 24 H 3.778971 2.578163 3.999637 2.123024 1.099419 25 H 3.833869 3.021540 4.416137 2.136168 1.100223 11 12 13 14 15 11 C 0.000000 12 H 1.084343 0.000000 13 Cl 1.788981 2.373807 0.000000 14 H 4.275173 5.323233 4.182358 0.000000 15 H 3.953832 3.471627 5.633809 6.898587 0.000000 16 H 3.486327 3.761799 4.978562 4.637174 2.660915 17 H 2.946842 2.914748 4.241085 5.061452 2.460174 18 H 3.513863 4.285288 4.307736 2.532549 4.738954 19 H 2.862589 3.645485 3.026721 2.519488 5.162636 20 H 3.486327 3.761797 4.978563 5.523095 4.012769 21 H 2.946837 2.914739 4.241082 6.096303 4.198285 22 H 3.953831 3.471626 5.633809 7.306291 2.409295 23 H 4.275174 5.323234 4.182360 2.403766 7.306292 24 H 3.513864 4.285289 4.307741 4.093339 5.729144 25 H 2.862592 3.645488 3.026730 4.125370 6.111319 16 17 18 19 20 16 H 0.000000 17 H 1.749755 0.000000 18 H 2.259581 2.872732 0.000000 19 H 3.302057 2.935482 1.748558 0.000000 20 H 3.744600 4.587920 4.606081 5.246589 0.000000 21 H 4.587915 4.803542 5.377611 5.471839 1.749755 22 H 4.012767 4.198287 5.729144 6.111317 2.660912 23 H 5.523089 6.096302 4.093340 4.125369 4.637178 24 H 4.606072 5.377609 4.302258 4.707030 2.259581 25 H 5.246585 5.471844 4.707031 4.439223 3.302052 21 22 23 24 25 21 H 0.000000 22 H 2.460173 0.000000 23 H 5.061456 6.898588 0.000000 24 H 2.872740 4.738954 2.532549 0.000000 25 H 2.935482 5.162636 2.519488 1.748558 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 1.407237 0.665954 2 6 0 2.794986 -0.040005 0.667752 3 6 0 1.591102 0.308078 1.501663 4 6 0 0.252522 0.203252 0.766656 5 6 0 0.252521 0.203262 -0.766654 6 6 0 -0.912750 0.840696 1.519195 7 6 0 1.591103 0.308092 -1.501660 8 6 0 2.794986 -0.039997 -0.667750 9 6 0 -2.012051 1.407246 -0.665939 10 6 0 -0.912748 0.840717 -1.519187 11 6 0 0.029540 -1.077554 -0.000007 12 1 0 0.833238 -1.805474 -0.000011 13 17 0 -1.536629 -1.942173 -0.000010 14 1 0 -2.854007 1.840956 1.201893 15 1 0 3.710156 -0.280896 1.204647 16 1 0 1.706818 1.338158 1.872305 17 1 0 1.561305 -0.323208 2.401771 18 1 0 -0.514095 1.647196 2.151139 19 1 0 -1.336930 0.105862 2.219610 20 1 0 1.706820 1.338174 -1.872295 21 1 0 1.561307 -0.323188 -2.401771 22 1 0 3.710157 -0.280883 -1.204648 23 1 0 -2.854007 1.840972 -1.201873 24 1 0 -0.514092 1.647226 -2.151118 25 1 0 -1.336927 0.105894 -2.219613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011559 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 0.26770 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 5.028153 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 4.957596 7 C 0.000336 -0.046134 -0.025942 -0.031041 0.376093 0.002357 8 C -0.000014 0.691453 -0.046134 -0.012677 -0.033528 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 H -0.000137 0.007280 -0.008238 -0.030059 -0.030059 0.001577 13 Cl -0.001722 0.000098 0.002103 -0.044418 -0.044418 -0.004230 14 H 0.369657 0.000002 -0.000106 0.004259 0.000096 -0.051157 15 H 0.000001 0.371015 -0.047781 0.003883 0.000050 -0.000125 16 H 0.000151 -0.035260 0.369772 -0.033872 -0.003307 -0.009549 17 H -0.000025 -0.032689 0.366387 -0.035064 0.005312 -0.000768 18 H -0.033912 0.000309 -0.007780 -0.042286 -0.000402 0.372462 19 H -0.033707 -0.000122 -0.000508 -0.029278 0.003930 0.364178 20 H 0.000021 -0.004173 0.001556 -0.003307 -0.033872 0.000135 21 H -0.000009 0.002815 0.000292 0.005312 -0.035064 -0.000116 22 H 0.000000 -0.038210 0.006119 0.000050 0.003883 0.000003 23 H -0.036715 0.000000 0.000000 0.000096 0.004259 0.006549 24 H -0.000331 -0.000007 0.000044 -0.000402 -0.042286 0.000879 25 H -0.000349 -0.000010 -0.000145 0.003930 -0.029278 0.000617 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706333 -0.039561 -0.001958 -0.000137 2 C -0.046134 0.691453 -0.000014 0.000491 -0.005429 0.007280 3 C -0.025942 -0.046134 0.000336 0.002357 -0.030966 -0.008238 4 C -0.031041 -0.012677 -0.008464 -0.031126 0.176044 -0.030059 5 C 0.376093 -0.033528 -0.033681 0.375595 0.176044 -0.030059 6 C 0.002357 0.000491 -0.039561 -0.031270 -0.028570 0.001577 7 C 4.944712 0.372701 0.002619 -0.031511 -0.030966 -0.008238 8 C 0.372701 4.844529 -0.000113 0.003587 -0.005429 0.007280 9 C 0.002619 -0.000113 4.807938 0.368307 -0.001958 -0.000137 10 C -0.031511 0.003587 0.368307 4.957596 -0.028570 0.001577 11 C -0.030966 -0.005429 -0.001958 -0.028570 5.404562 0.389077 12 H -0.008238 0.007280 -0.000137 0.001577 0.389077 0.563452 13 Cl 0.002103 0.000098 -0.001722 -0.004230 0.237614 -0.046166 14 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000004 15 H 0.006119 -0.038210 0.000000 0.000003 0.000166 -0.000201 16 H 0.001556 -0.004173 0.000021 0.000135 0.006366 0.000298 17 H 0.000292 0.002815 -0.000009 -0.000116 -0.009403 0.001139 18 H 0.000044 -0.000007 -0.000331 0.000879 0.005746 -0.000072 19 H -0.000145 -0.000010 -0.000349 0.000617 -0.013597 0.000393 20 H 0.369772 -0.035260 0.000151 -0.009549 0.006366 0.000298 21 H 0.366387 -0.032689 -0.000025 -0.000768 -0.009403 0.001139 22 H -0.047782 0.371015 0.000001 -0.000125 0.000166 -0.000201 23 H -0.000106 0.000002 0.369657 -0.051157 -0.000041 0.000004 24 H -0.007780 0.000309 -0.033912 0.372462 0.005746 -0.000072 25 H -0.000508 -0.000122 -0.033707 0.364178 -0.013597 0.000393 13 14 15 16 17 18 1 C -0.001722 0.369657 0.000001 0.000151 -0.000025 -0.033912 2 C 0.000098 0.000002 0.371015 -0.035260 -0.032689 0.000309 3 C 0.002103 -0.000106 -0.047781 0.369772 0.366387 -0.007780 4 C -0.044418 0.004259 0.003883 -0.033872 -0.035064 -0.042286 5 C -0.044418 0.000096 0.000050 -0.003307 0.005312 -0.000402 6 C -0.004230 -0.051157 -0.000125 -0.009549 -0.000768 0.372462 7 C 0.002103 0.000000 0.006119 0.001556 0.000292 0.000044 8 C 0.000098 0.000000 -0.038210 -0.004173 0.002815 -0.000007 9 C -0.001722 -0.036715 0.000000 0.000021 -0.000009 -0.000331 10 C -0.004230 0.006549 0.000003 0.000135 -0.000116 0.000879 11 C 0.237614 -0.000041 0.000166 0.006366 -0.009403 0.005746 12 H -0.046166 0.000004 -0.000201 0.000298 0.001139 -0.000072 13 Cl 16.953254 0.000061 0.000004 -0.000118 0.000343 0.000152 14 H 0.000061 0.642882 0.000000 -0.000016 0.000004 -0.001253 15 H 0.000004 0.000000 0.635653 0.001523 -0.004324 -0.000006 16 H -0.000118 -0.000016 0.001523 0.626788 -0.042121 0.007771 17 H 0.000343 0.000004 -0.004324 -0.042121 0.639003 -0.000557 18 H 0.000152 -0.001253 -0.000006 0.007771 -0.000557 0.636203 19 H 0.006543 -0.001278 0.000004 -0.000261 0.001926 -0.041543 20 H -0.000118 0.000000 -0.000166 0.000210 -0.000047 -0.000014 21 H 0.000343 0.000000 -0.000153 -0.000047 0.000042 -0.000001 22 H 0.000004 0.000000 -0.010178 -0.000166 -0.000153 0.000000 23 H 0.000061 -0.010687 0.000000 0.000000 0.000000 -0.000163 24 H 0.000152 -0.000163 0.000000 -0.000014 -0.000001 0.000059 25 H 0.006543 -0.000144 0.000000 0.000000 0.000005 -0.000030 19 20 21 22 23 24 1 C -0.033707 0.000021 -0.000009 0.000000 -0.036715 -0.000331 2 C -0.000122 -0.004173 0.002815 -0.038210 0.000000 -0.000007 3 C -0.000508 0.001556 0.000292 0.006119 0.000000 0.000044 4 C -0.029278 -0.003307 0.005312 0.000050 0.000096 -0.000402 5 C 0.003930 -0.033872 -0.035064 0.003883 0.004259 -0.042286 6 C 0.364178 0.000135 -0.000116 0.000003 0.006549 0.000879 7 C -0.000145 0.369772 0.366387 -0.047782 -0.000106 -0.007780 8 C -0.000010 -0.035260 -0.032689 0.371015 0.000002 0.000309 9 C -0.000349 0.000151 -0.000025 0.000001 0.369657 -0.033912 10 C 0.000617 -0.009549 -0.000768 -0.000125 -0.051157 0.372462 11 C -0.013597 0.006366 -0.009403 0.000166 -0.000041 0.005746 12 H 0.000393 0.000298 0.001139 -0.000201 0.000004 -0.000072 13 Cl 0.006543 -0.000118 0.000343 0.000004 0.000061 0.000152 14 H -0.001278 0.000000 0.000000 0.000000 -0.010687 -0.000163 15 H 0.000004 -0.000166 -0.000153 -0.010178 0.000000 0.000000 16 H -0.000261 0.000210 -0.000047 -0.000166 0.000000 -0.000014 17 H 0.001926 -0.000047 0.000042 -0.000153 0.000000 -0.000001 18 H -0.041543 -0.000014 -0.000001 0.000000 -0.000163 0.000059 19 H 0.621374 0.000000 0.000005 0.000000 -0.000144 -0.000030 20 H 0.000000 0.626788 -0.042121 0.001523 -0.000016 0.007771 21 H 0.000005 -0.042121 0.639003 -0.004324 0.000004 -0.000557 22 H 0.000000 0.001523 -0.004324 0.635653 0.000000 -0.000006 23 H -0.000144 -0.000016 0.000004 0.000000 0.642882 -0.001253 24 H -0.000030 0.007771 -0.000557 -0.000006 -0.001253 0.636203 25 H 0.000119 -0.000261 0.001926 0.000004 -0.001278 -0.041544 25 1 C -0.000349 2 C -0.000010 3 C -0.000145 4 C 0.003930 5 C -0.029278 6 C 0.000617 7 C -0.000508 8 C -0.000122 9 C -0.033707 10 C 0.364178 11 C -0.013597 12 H 0.000393 13 Cl 0.006543 14 H -0.000144 15 H 0.000000 16 H 0.000000 17 H 0.000005 18 H -0.000030 19 H 0.000119 20 H -0.000261 21 H 0.001926 22 H 0.000004 23 H -0.001278 24 H -0.041544 25 H 0.621374 Mulliken atomic charges: 1 1 C -0.064666 2 C -0.085917 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 H 0.149667 13 Cl -0.062333 14 H 0.078046 15 H 0.082723 16 H 0.114310 17 H 0.108008 18 H 0.104731 19 H 0.121884 20 H 0.114310 21 H 0.108008 22 H 0.082723 23 H 0.078046 24 H 0.104731 25 H 0.121884 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 0.052487 5 C 0.052487 6 C 0.000265 7 C 0.007379 8 C -0.003194 9 C 0.013381 10 C 0.000265 11 C -0.078302 13 Cl -0.062333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 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= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= -3.7651 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5755 YYY= -4.7463 ZZZ= 0.0000 XYY= 0.0181 XXY= -0.0476 XXZ= 0.0000 XZZ= -0.2499 YZZ= 1.5001 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1601 YYYY= -685.2008 ZZZZ= -633.7477 XXXY= -13.9739 XXXZ= -0.0001 YYYX= 10.4316 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -353.5591 XXZZ= -328.6883 YYZZ= -212.2978 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -1.7781 N-N= 8.087118008718D+02 E-N=-3.698873908450D+03 KE= 8.815270251476D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\06-M ar-2013\0\\# b3lyp/6-31G(d,p) opt freq\\[No Title]\\0,1\C,2.4417009133 ,-0.6638164791,-0.6511351999\C,-2.5365232994,-0.6674221208,-0.00353463 2\C,-1.2922088477,-1.5009284523,-0.154709376\C,0.0116900407,-0.7673132 307,0.1688322099\C,0.0118920504,0.7659854835,0.1746401041\C,1.26489406 01,-1.5183422804,-0.2738236068\C,-1.2918155673,1.5023727838,-0.1433289 933\C,-2.5363480308,0.6680700659,0.0015251319\C,2.441875798,0.66806606 87,-0.6460908692\C,1.2652921832,1.5200176878,-0.2623169961\C,0.0238718 763,-0.0055900794,1.4717459747\H,-0.8873429326,-0.0076965886,2.0595238 269\Cl,1.4288905159,-0.0099712594,2.5791560449\H,3.3428319148,-1.19876 48086,-0.9444379869\H,-3.4787314905,-1.2045287687,0.0835442133\H,-1.23 92023322,-1.867646589,-1.1913090873\H,-1.3654149166,-2.4034019749,0.46 96185213\H,1.0023819771,-2.1469828606,-1.1367372274\H,1.5640535494,-2. 2218032914,0.5174643826\H,-1.2387134289,1.8769263704,-1.1771184435\H,- 1.3647863965,2.4001057573,0.48782378\H,-3.4784153247,1.2047488161,0.09 26717851\H,3.3431475316,1.204984065,-0.9353340672\H,1.0029451414,2.155 2438789,-1.1204448302\H,1.564635015,2.2173878065,0.5342753412\\Version =EM64L-G09RevC.01\State=1-A\HF=-887.1533742\RMSD=8.507e-09\RMSF=1.345e -05\Dipole=-0.5406281,0.0026516,-0.6811339\Quadrupole=0.972178,2.94635 67,-3.9185347,0.00832,-2.1279431,0.0262844\PG=C01 [X(C11H13Cl1)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 1 hours 41 minutes 21.5 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 6 21:47:24 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,0,2.4417009133,-0.6638164791,-0.6511351999 C,0,-2.5365232994,-0.6674221208,-0.003534632 C,0,-1.2922088477,-1.5009284523,-0.154709376 C,0,0.0116900407,-0.7673132307,0.1688322099 C,0,0.0118920504,0.7659854835,0.1746401041 C,0,1.2648940601,-1.5183422804,-0.2738236068 C,0,-1.2918155673,1.5023727838,-0.1433289933 C,0,-2.5363480308,0.6680700659,0.0015251319 C,0,2.441875798,0.6680660687,-0.6460908692 C,0,1.2652921832,1.5200176878,-0.2623169961 C,0,0.0238718763,-0.0055900794,1.4717459747 H,0,-0.8873429326,-0.0076965886,2.0595238269 Cl,0,1.4288905159,-0.0099712594,2.5791560449 H,0,3.3428319148,-1.1987648086,-0.9444379869 H,0,-3.4787314905,-1.2045287687,0.0835442133 H,0,-1.2392023322,-1.867646589,-1.1913090873 H,0,-1.3654149166,-2.4034019749,0.4696185213 H,0,1.0023819771,-2.1469828606,-1.1367372274 H,0,1.5640535494,-2.2218032914,0.5174643826 H,0,-1.2387134289,1.8769263704,-1.1771184435 H,0,-1.3647863965,2.4001057573,0.48782378 H,0,-3.4784153247,1.2047488161,0.0926717851 H,0,3.3431475316,1.204984065,-0.9353340672 H,0,1.0029451414,2.1552438789,-1.1204448302 H,0,1.564635015,2.2173878065,0.5342753412 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(1,14) 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(2,15) 1.088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5307 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,17) 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(6,18) 1.0994 calculate D2E/DX2 analytically ! ! R17 R(6,19) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5053 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(7,21) 1.0998 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.088 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5025 calculate D2E/DX2 analytically ! ! R23 R(9,23) 1.0882 calculate D2E/DX2 analytically ! ! R24 R(10,24) 1.0994 calculate D2E/DX2 analytically ! ! R25 R(10,25) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.0843 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.789 calculate D2E/DX2 analytically ! ! A1 A(6,1,9) 124.6032 calculate D2E/DX2 analytically ! ! A2 A(6,1,14) 115.8926 calculate D2E/DX2 analytically ! ! A3 A(9,1,14) 119.5042 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 123.6409 calculate D2E/DX2 analytically ! ! A5 A(3,2,15) 116.7778 calculate D2E/DX2 analytically ! ! A6 A(8,2,15) 119.5679 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.6795 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 108.5922 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 110.0189 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 108.5225 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 109.2679 calculate D2E/DX2 analytically ! ! A12 A(16,3,17) 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) 115.5453 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 119.5346 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 119.4705 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 118.697 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 119.5346 calculate D2E/DX2 analytically ! ! A20 A(7,5,10) 113.7164 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 115.5452 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 119.4706 calculate D2E/DX2 analytically ! ! A23 A(1,6,4) 115.8483 calculate D2E/DX2 analytically ! ! A24 A(1,6,18) 108.3679 calculate D2E/DX2 analytically ! ! A25 A(1,6,19) 109.3468 calculate D2E/DX2 analytically ! ! A26 A(4,6,18) 108.2325 calculate D2E/DX2 analytically ! ! A27 A(4,6,19) 109.2215 calculate D2E/DX2 analytically ! ! A28 A(18,6,19) 105.297 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 114.6795 calculate D2E/DX2 analytically ! ! A30 A(5,7,20) 108.5226 calculate D2E/DX2 analytically ! ! A31 A(5,7,21) 109.2678 calculate D2E/DX2 analytically ! ! A32 A(8,7,20) 108.5923 calculate D2E/DX2 analytically ! ! A33 A(8,7,21) 110.0188 calculate D2E/DX2 analytically ! ! A34 A(20,7,21) 105.3309 calculate D2E/DX2 analytically ! ! A35 A(2,8,7) 123.6409 calculate D2E/DX2 analytically ! ! A36 A(2,8,22) 119.5679 calculate D2E/DX2 analytically ! ! A37 A(7,8,22) 116.7777 calculate D2E/DX2 analytically ! ! A38 A(1,9,10) 124.6032 calculate D2E/DX2 analytically ! ! A39 A(1,9,23) 119.5042 calculate D2E/DX2 analytically ! ! A40 A(10,9,23) 115.8926 calculate D2E/DX2 analytically ! ! A41 A(5,10,9) 115.8483 calculate D2E/DX2 analytically ! ! A42 A(5,10,24) 108.2326 calculate D2E/DX2 analytically ! ! A43 A(5,10,25) 109.2215 calculate D2E/DX2 analytically ! ! A44 A(9,10,24) 108.3679 calculate D2E/DX2 analytically ! ! A45 A(9,10,25) 109.3468 calculate D2E/DX2 analytically ! ! A46 A(24,10,25) 105.297 calculate D2E/DX2 analytically ! ! A47 A(4,11,12) 117.3985 calculate D2E/DX2 analytically ! ! A48 A(4,11,13) 122.6481 calculate D2E/DX2 analytically ! ! A49 A(5,11,12) 117.3985 calculate D2E/DX2 analytically ! ! A50 A(5,11,13) 122.6481 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 108.9311 calculate D2E/DX2 analytically ! ! D1 D(9,1,6,4) -1.3686 calculate D2E/DX2 analytically ! ! D2 D(9,1,6,18) 120.4462 calculate D2E/DX2 analytically ! ! D3 D(9,1,6,19) -125.2733 calculate D2E/DX2 analytically ! ! D4 D(14,1,6,4) 178.6216 calculate D2E/DX2 analytically ! ! D5 D(14,1,6,18) -59.5635 calculate D2E/DX2 analytically ! ! D6 D(14,1,6,19) 54.7169 calculate D2E/DX2 analytically ! ! D7 D(6,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,23) 179.9899 calculate D2E/DX2 analytically ! ! D9 D(14,1,9,10) -179.9899 calculate D2E/DX2 analytically ! ! D10 D(14,1,9,23) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 19.8598 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) -101.7033 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,17) 143.4969 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) -161.4845 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,16) 76.9525 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,17) -37.8473 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,7) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,22) 178.6202 calculate D2E/DX2 analytically ! ! D19 D(15,2,8,7) -178.6203 calculate D2E/DX2 analytically ! ! D20 D(15,2,8,22) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -18.81 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -167.4925 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 48.8445 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,5) 102.7912 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -45.8914 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,11) 170.4456 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,5) -142.8469 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,6) 68.4705 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,11) -75.1925 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) 0.0002 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) -146.8416 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,7) 146.8419 calculate D2E/DX2 analytically ! ! D33 D(6,4,5,10) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,1) 149.6919 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,18) 27.805 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,19) -86.3383 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,1) 1.2947 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,18) -120.5922 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,19) 125.2645 calculate D2E/DX2 analytically ! ! D40 D(11,4,6,1) -68.1921 calculate D2E/DX2 analytically ! ! D41 D(11,4,6,18) 169.921 calculate D2E/DX2 analytically ! ! D42 D(11,4,6,19) 55.7777 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,12) -1.8363 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,13) 138.1672 calculate D2E/DX2 analytically ! ! D45 D(6,4,11,12) -143.292 calculate D2E/DX2 analytically ! ! D46 D(6,4,11,13) -3.2886 calculate D2E/DX2 analytically ! ! D47 D(4,5,7,8) 18.8096 calculate D2E/DX2 analytically ! ! D48 D(4,5,7,20) -102.7916 calculate D2E/DX2 analytically ! ! D49 D(4,5,7,21) 142.8465 calculate D2E/DX2 analytically ! ! D50 D(10,5,7,8) 167.4923 calculate D2E/DX2 analytically ! ! D51 D(10,5,7,20) 45.891 calculate D2E/DX2 analytically ! ! D52 D(10,5,7,21) -68.4709 calculate D2E/DX2 analytically ! ! D53 D(11,5,7,8) -48.8447 calculate D2E/DX2 analytically ! ! D54 D(11,5,7,20) -170.446 calculate D2E/DX2 analytically ! ! D55 D(11,5,7,21) 75.1921 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,9) -1.2949 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,24) 120.592 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,25) -125.2647 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,9) -149.6921 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,24) -27.8052 calculate D2E/DX2 analytically ! ! D61 D(7,5,10,25) 86.338 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,9) 68.192 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,24) -169.9211 calculate D2E/DX2 analytically ! ! D64 D(11,5,10,25) -55.7779 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) 1.8362 calculate D2E/DX2 analytically ! ! D66 D(7,5,11,13) -138.1672 calculate D2E/DX2 analytically ! ! D67 D(10,5,11,12) 143.292 calculate D2E/DX2 analytically ! ! D68 D(10,5,11,13) 3.2885 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,2) -19.8596 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,22) 161.4846 calculate D2E/DX2 analytically ! ! D71 D(20,7,8,2) 101.7036 calculate D2E/DX2 analytically ! ! D72 D(20,7,8,22) -76.9522 calculate D2E/DX2 analytically ! ! D73 D(21,7,8,2) -143.4966 calculate D2E/DX2 analytically ! ! D74 D(21,7,8,22) 37.8476 calculate D2E/DX2 analytically ! ! D75 D(1,9,10,5) 1.3687 calculate D2E/DX2 analytically ! ! D76 D(1,9,10,24) -120.4461 calculate D2E/DX2 analytically ! ! D77 D(1,9,10,25) 125.2734 calculate D2E/DX2 analytically ! ! D78 D(23,9,10,5) -178.6215 calculate D2E/DX2 analytically ! ! D79 D(23,9,10,24) 59.5636 calculate D2E/DX2 analytically ! ! D80 D(23,9,10,25) -54.7168 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 2.441701 -0.663816 -0.651135 2 6 0 -2.536523 -0.667422 -0.003535 3 6 0 -1.292209 -1.500928 -0.154709 4 6 0 0.011690 -0.767313 0.168832 5 6 0 0.011892 0.765985 0.174640 6 6 0 1.264894 -1.518342 -0.273824 7 6 0 -1.291816 1.502373 -0.143329 8 6 0 -2.536348 0.668070 0.001525 9 6 0 2.441876 0.668066 -0.646091 10 6 0 1.265292 1.520018 -0.262317 11 6 0 0.023872 -0.005590 1.471746 12 1 0 -0.887343 -0.007697 2.059524 13 17 0 1.428891 -0.009971 2.579156 14 1 0 3.342832 -1.198765 -0.944438 15 1 0 -3.478731 -1.204529 0.083544 16 1 0 -1.239202 -1.867647 -1.191309 17 1 0 -1.365415 -2.403402 0.469619 18 1 0 1.002382 -2.146983 -1.136737 19 1 0 1.564054 -2.221803 0.517464 20 1 0 -1.238713 1.876926 -1.177118 21 1 0 -1.364786 2.400106 0.487824 22 1 0 -3.478415 1.204749 0.092672 23 1 0 3.343148 1.204984 -0.935334 24 1 0 1.002945 2.155244 -1.120445 25 1 0 1.564635 2.217388 0.534275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020171 0.000000 3 C 3.858663 1.505292 0.000000 4 C 2.566712 2.555989 1.530694 0.000000 5 C 2.937722 2.929304 2.635915 1.533310 0.000000 6 C 1.502482 3.904855 2.559935 1.526601 2.643726 7 C 4.346192 2.505364 3.003323 2.635915 1.530694 8 C 5.194310 1.335502 2.505363 2.929303 2.555990 9 C 1.331892 5.194311 4.346192 2.937723 2.566712 10 C 2.510826 4.393821 3.959609 2.643727 1.526600 11 C 3.284172 3.028217 2.571665 1.509290 1.509290 12 H 4.342891 2.722360 2.701201 2.227104 2.227104 13 Cl 3.447910 4.777765 4.135378 2.896841 2.896841 14 H 1.088225 5.977829 4.711537 3.538648 4.025884 15 H 5.990296 1.088036 2.219346 3.518732 4.009449 16 H 3.910249 2.129410 1.100832 2.150686 3.219794 17 H 4.333172 2.146857 1.099819 2.159555 3.468285 18 H 2.123024 3.999637 2.578161 2.142305 3.344573 19 H 2.136168 4.416138 3.021541 2.155671 3.384319 20 H 4.503053 3.087931 3.529601 3.219797 2.150687 21 H 5.017389 3.320260 3.954262 3.468283 2.159555 22 H 6.252404 2.097961 3.487318 4.009447 3.518732 23 H 2.094228 6.240568 5.423824 4.025885 3.538647 24 H 3.199589 4.662914 4.423570 3.344572 2.142305 25 H 3.236631 5.042903 4.739423 3.384321 2.155671 6 7 8 9 10 6 C 0.000000 7 C 3.959610 0.000000 8 C 4.393820 1.505292 0.000000 9 C 2.510827 3.858664 5.020171 0.000000 10 C 3.038382 2.559935 3.904855 1.502482 0.000000 11 C 2.622131 2.571663 3.028216 3.284172 2.622132 12 H 3.515492 2.701198 2.722359 4.342891 3.515493 13 Cl 3.231342 4.135378 4.777765 3.447911 3.231346 14 H 2.206735 5.423825 6.240567 2.094228 3.489017 15 H 4.767407 3.487318 2.097961 6.252405 5.481654 16 H 2.689664 3.529598 3.087928 4.503048 4.314138 17 H 2.873075 3.954263 3.320261 5.017388 4.780123 18 H 1.099419 4.423573 4.662915 3.199590 3.778971 19 H 1.100223 4.739422 5.042901 3.236631 3.833868 20 H 4.314144 1.100832 2.129411 3.910252 2.689663 21 H 4.780121 1.099820 2.146856 4.333174 2.873078 22 H 5.481654 2.219346 1.088036 5.990296 4.767407 23 H 3.489017 4.711538 5.977830 1.088225 2.206735 24 H 3.778971 2.578163 3.999637 2.123024 1.099419 25 H 3.833869 3.021540 4.416137 2.136168 1.100223 11 12 13 14 15 11 C 0.000000 12 H 1.084343 0.000000 13 Cl 1.788981 2.373807 0.000000 14 H 4.275173 5.323233 4.182358 0.000000 15 H 3.953832 3.471627 5.633809 6.898587 0.000000 16 H 3.486327 3.761799 4.978562 4.637174 2.660915 17 H 2.946842 2.914748 4.241085 5.061452 2.460174 18 H 3.513863 4.285288 4.307736 2.532549 4.738954 19 H 2.862589 3.645485 3.026721 2.519488 5.162636 20 H 3.486327 3.761797 4.978563 5.523095 4.012769 21 H 2.946837 2.914739 4.241082 6.096303 4.198285 22 H 3.953831 3.471626 5.633809 7.306291 2.409295 23 H 4.275174 5.323234 4.182360 2.403766 7.306292 24 H 3.513864 4.285289 4.307741 4.093339 5.729144 25 H 2.862592 3.645488 3.026730 4.125370 6.111319 16 17 18 19 20 16 H 0.000000 17 H 1.749755 0.000000 18 H 2.259581 2.872732 0.000000 19 H 3.302057 2.935482 1.748558 0.000000 20 H 3.744600 4.587920 4.606081 5.246589 0.000000 21 H 4.587915 4.803542 5.377611 5.471839 1.749755 22 H 4.012767 4.198287 5.729144 6.111317 2.660912 23 H 5.523089 6.096302 4.093340 4.125369 4.637178 24 H 4.606072 5.377609 4.302258 4.707030 2.259581 25 H 5.246585 5.471844 4.707031 4.439223 3.302052 21 22 23 24 25 21 H 0.000000 22 H 2.460173 0.000000 23 H 5.061456 6.898588 0.000000 24 H 2.872740 4.738954 2.532549 0.000000 25 H 2.935482 5.162636 2.519488 1.748558 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 1.407237 0.665954 2 6 0 2.794986 -0.040005 0.667752 3 6 0 1.591102 0.308078 1.501663 4 6 0 0.252522 0.203252 0.766656 5 6 0 0.252521 0.203262 -0.766654 6 6 0 -0.912750 0.840696 1.519195 7 6 0 1.591103 0.308092 -1.501660 8 6 0 2.794986 -0.039997 -0.667750 9 6 0 -2.012051 1.407246 -0.665939 10 6 0 -0.912748 0.840717 -1.519187 11 6 0 0.029540 -1.077554 -0.000007 12 1 0 0.833238 -1.805474 -0.000011 13 17 0 -1.536629 -1.942173 -0.000010 14 1 0 -2.854007 1.840956 1.201893 15 1 0 3.710156 -0.280896 1.204647 16 1 0 1.706818 1.338158 1.872305 17 1 0 1.561305 -0.323208 2.401771 18 1 0 -0.514095 1.647196 2.151139 19 1 0 -1.336930 0.105862 2.219610 20 1 0 1.706820 1.338174 -1.872295 21 1 0 1.561307 -0.323188 -2.401771 22 1 0 3.710157 -0.280883 -1.204648 23 1 0 -2.854007 1.840972 -1.201873 24 1 0 -0.514092 1.647226 -2.151118 25 1 0 -1.336927 0.105894 -2.219613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011559 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 808.7118008718 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 = 0.3865D-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. 46 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= 4.11D-13 6.75D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.28D-09 XBig12= 3.68D-16 2.51D-09. Inverted reduced A of dimension 431 with in-core refinement. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03793 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 0.26770 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 1.99721 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 4.807937 -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 4.957596 7 C 0.000336 -0.046134 -0.025942 -0.031041 0.376093 0.002357 8 C -0.000014 0.691453 -0.046134 -0.012677 -0.033528 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 H -0.000137 0.007280 -0.008238 -0.030059 -0.030059 0.001577 13 Cl -0.001722 0.000098 0.002103 -0.044418 -0.044418 -0.004230 14 H 0.369657 0.000002 -0.000106 0.004259 0.000096 -0.051157 15 H 0.000001 0.371015 -0.047782 0.003883 0.000050 -0.000125 16 H 0.000151 -0.035260 0.369772 -0.033872 -0.003307 -0.009549 17 H -0.000025 -0.032689 0.366387 -0.035064 0.005312 -0.000768 18 H -0.033912 0.000309 -0.007780 -0.042286 -0.000402 0.372462 19 H -0.033707 -0.000122 -0.000508 -0.029278 0.003930 0.364178 20 H 0.000021 -0.004173 0.001556 -0.003307 -0.033872 0.000135 21 H -0.000009 0.002815 0.000292 0.005312 -0.035064 -0.000116 22 H 0.000000 -0.038210 0.006119 0.000050 0.003883 0.000003 23 H -0.036715 0.000000 0.000000 0.000096 0.004259 0.006549 24 H -0.000331 -0.000007 0.000044 -0.000402 -0.042286 0.000879 25 H -0.000349 -0.000010 -0.000145 0.003930 -0.029278 0.000617 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706333 -0.039561 -0.001958 -0.000137 2 C -0.046134 0.691453 -0.000014 0.000491 -0.005429 0.007280 3 C -0.025942 -0.046134 0.000336 0.002357 -0.030966 -0.008238 4 C -0.031041 -0.012677 -0.008464 -0.031126 0.176044 -0.030059 5 C 0.376093 -0.033528 -0.033681 0.375595 0.176044 -0.030059 6 C 0.002357 0.000491 -0.039561 -0.031270 -0.028570 0.001577 7 C 4.944712 0.372701 0.002619 -0.031511 -0.030966 -0.008238 8 C 0.372701 4.844528 -0.000113 0.003587 -0.005429 0.007280 9 C 0.002619 -0.000113 4.807938 0.368307 -0.001958 -0.000137 10 C -0.031511 0.003587 0.368307 4.957596 -0.028570 0.001577 11 C -0.030966 -0.005429 -0.001958 -0.028570 5.404563 0.389077 12 H -0.008238 0.007280 -0.000137 0.001577 0.389077 0.563453 13 Cl 0.002103 0.000098 -0.001722 -0.004230 0.237614 -0.046166 14 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000004 15 H 0.006119 -0.038210 0.000000 0.000003 0.000166 -0.000201 16 H 0.001556 -0.004173 0.000021 0.000135 0.006366 0.000298 17 H 0.000292 0.002815 -0.000009 -0.000116 -0.009403 0.001139 18 H 0.000044 -0.000007 -0.000331 0.000879 0.005746 -0.000072 19 H -0.000145 -0.000010 -0.000349 0.000617 -0.013597 0.000393 20 H 0.369772 -0.035260 0.000151 -0.009549 0.006366 0.000298 21 H 0.366386 -0.032689 -0.000025 -0.000768 -0.009403 0.001139 22 H -0.047782 0.371015 0.000001 -0.000125 0.000166 -0.000201 23 H -0.000106 0.000002 0.369657 -0.051157 -0.000041 0.000004 24 H -0.007780 0.000309 -0.033912 0.372462 0.005746 -0.000072 25 H -0.000508 -0.000122 -0.033707 0.364178 -0.013597 0.000393 13 14 15 16 17 18 1 C -0.001722 0.369657 0.000001 0.000151 -0.000025 -0.033912 2 C 0.000098 0.000002 0.371015 -0.035260 -0.032689 0.000309 3 C 0.002103 -0.000106 -0.047782 0.369772 0.366387 -0.007780 4 C -0.044418 0.004259 0.003883 -0.033872 -0.035064 -0.042286 5 C -0.044418 0.000096 0.000050 -0.003307 0.005312 -0.000402 6 C -0.004230 -0.051157 -0.000125 -0.009549 -0.000768 0.372462 7 C 0.002103 0.000000 0.006119 0.001556 0.000292 0.000044 8 C 0.000098 0.000000 -0.038210 -0.004173 0.002815 -0.000007 9 C -0.001722 -0.036715 0.000000 0.000021 -0.000009 -0.000331 10 C -0.004230 0.006549 0.000003 0.000135 -0.000116 0.000879 11 C 0.237614 -0.000041 0.000166 0.006366 -0.009403 0.005746 12 H -0.046166 0.000004 -0.000201 0.000298 0.001139 -0.000072 13 Cl 16.953254 0.000061 0.000004 -0.000118 0.000343 0.000152 14 H 0.000061 0.642882 0.000000 -0.000016 0.000004 -0.001253 15 H 0.000004 0.000000 0.635653 0.001523 -0.004324 -0.000006 16 H -0.000118 -0.000016 0.001523 0.626788 -0.042121 0.007771 17 H 0.000343 0.000004 -0.004324 -0.042121 0.639003 -0.000557 18 H 0.000152 -0.001253 -0.000006 0.007771 -0.000557 0.636203 19 H 0.006543 -0.001278 0.000004 -0.000261 0.001926 -0.041544 20 H -0.000118 0.000000 -0.000166 0.000210 -0.000047 -0.000014 21 H 0.000343 0.000000 -0.000153 -0.000047 0.000042 -0.000001 22 H 0.000004 0.000000 -0.010178 -0.000166 -0.000153 0.000000 23 H 0.000061 -0.010687 0.000000 0.000000 0.000000 -0.000163 24 H 0.000152 -0.000163 0.000000 -0.000014 -0.000001 0.000059 25 H 0.006543 -0.000144 0.000000 0.000000 0.000005 -0.000030 19 20 21 22 23 24 1 C -0.033707 0.000021 -0.000009 0.000000 -0.036715 -0.000331 2 C -0.000122 -0.004173 0.002815 -0.038210 0.000000 -0.000007 3 C -0.000508 0.001556 0.000292 0.006119 0.000000 0.000044 4 C -0.029278 -0.003307 0.005312 0.000050 0.000096 -0.000402 5 C 0.003930 -0.033872 -0.035064 0.003883 0.004259 -0.042286 6 C 0.364178 0.000135 -0.000116 0.000003 0.006549 0.000879 7 C -0.000145 0.369772 0.366386 -0.047782 -0.000106 -0.007780 8 C -0.000010 -0.035260 -0.032689 0.371015 0.000002 0.000309 9 C -0.000349 0.000151 -0.000025 0.000001 0.369657 -0.033912 10 C 0.000617 -0.009549 -0.000768 -0.000125 -0.051157 0.372462 11 C -0.013597 0.006366 -0.009403 0.000166 -0.000041 0.005746 12 H 0.000393 0.000298 0.001139 -0.000201 0.000004 -0.000072 13 Cl 0.006543 -0.000118 0.000343 0.000004 0.000061 0.000152 14 H -0.001278 0.000000 0.000000 0.000000 -0.010687 -0.000163 15 H 0.000004 -0.000166 -0.000153 -0.010178 0.000000 0.000000 16 H -0.000261 0.000210 -0.000047 -0.000166 0.000000 -0.000014 17 H 0.001926 -0.000047 0.000042 -0.000153 0.000000 -0.000001 18 H -0.041544 -0.000014 -0.000001 0.000000 -0.000163 0.000059 19 H 0.621374 0.000000 0.000005 0.000000 -0.000144 -0.000030 20 H 0.000000 0.626788 -0.042121 0.001523 -0.000016 0.007771 21 H 0.000005 -0.042121 0.639003 -0.004324 0.000004 -0.000557 22 H 0.000000 0.001523 -0.004324 0.635653 0.000000 -0.000006 23 H -0.000144 -0.000016 0.000004 0.000000 0.642882 -0.001253 24 H -0.000030 0.007771 -0.000557 -0.000006 -0.001253 0.636203 25 H 0.000119 -0.000261 0.001926 0.000004 -0.001278 -0.041544 25 1 C -0.000349 2 C -0.000010 3 C -0.000145 4 C 0.003930 5 C -0.029278 6 C 0.000617 7 C -0.000508 8 C -0.000122 9 C -0.033707 10 C 0.364178 11 C -0.013597 12 H 0.000393 13 Cl 0.006543 14 H -0.000144 15 H 0.000000 16 H 0.000000 17 H 0.000005 18 H -0.000030 19 H 0.000119 20 H -0.000261 21 H 0.001926 22 H 0.000004 23 H -0.001278 24 H -0.041544 25 H 0.621375 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 H 0.149667 13 Cl -0.062333 14 H 0.078046 15 H 0.082723 16 H 0.114310 17 H 0.108008 18 H 0.104730 19 H 0.121884 20 H 0.114310 21 H 0.108008 22 H 0.082723 23 H 0.078046 24 H 0.104731 25 H 0.121884 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 0.013381 10 C 0.000265 11 C -0.078302 13 Cl -0.062333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010984 2 C 0.000196 3 C 0.118906 4 C -0.012562 5 C -0.012562 6 C 0.108753 7 C 0.118906 8 C 0.000196 9 C 0.010983 10 C 0.108753 11 C 0.274223 12 H -0.010390 13 Cl -0.334613 14 H -0.011532 15 H -0.010185 16 H -0.047330 17 H -0.049872 18 H -0.035552 19 H -0.036416 20 H -0.047330 21 H -0.049872 22 H -0.010185 23 H -0.011532 24 H -0.035552 25 H -0.036416 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 -0.012562 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 0.263833 12 H 0.000000 13 Cl -0.334613 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= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= -3.7651 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5755 YYY= -4.7463 ZZZ= 0.0000 XYY= 0.0181 XXY= -0.0476 XXZ= 0.0000 XZZ= -0.2499 YZZ= 1.5001 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1605 YYYY= -685.2009 ZZZZ= -633.7479 XXXY= -13.9738 XXXZ= -0.0001 YYYX= 10.4316 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -353.5592 XXZZ= -328.6884 YYZZ= -212.2979 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -1.7781 N-N= 8.087118008718D+02 E-N=-3.698873890974D+03 KE= 8.815270216317D+02 Exact polarizability: 121.932 -1.770 92.021 0.000 0.000 124.145 Approx polarizability: 160.032 3.667 138.599 0.000 0.000 209.642 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4989 -0.0025 0.0007 0.0014 7.5192 10.6326 Low frequencies --- 90.2534 125.6211 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 -- 90.2317 125.6135 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 1 0.03 -0.04 0.00 -0.07 -0.08 0.00 0.00 0.00 0.17 13 17 0.02 -0.07 0.00 -0.09 0.05 0.00 0.00 0.00 -0.13 14 1 0.20 0.38 0.00 0.02 -0.04 0.00 0.08 0.18 0.01 15 1 -0.01 0.10 0.00 0.12 0.41 -0.01 0.01 -0.07 -0.02 16 1 -0.08 0.02 -0.01 -0.07 -0.20 0.28 0.07 -0.09 0.10 17 1 0.00 0.01 0.00 0.04 -0.33 -0.10 0.01 -0.12 -0.01 18 1 -0.05 -0.26 0.21 0.04 -0.01 -0.03 0.18 0.30 -0.15 19 1 -0.21 -0.19 -0.19 0.03 0.00 0.02 0.11 0.35 0.20 20 1 -0.08 0.02 0.01 -0.07 -0.20 -0.28 -0.07 0.09 0.10 21 1 0.00 0.01 0.00 0.04 -0.33 0.10 -0.01 0.12 -0.01 22 1 -0.01 0.10 0.00 0.12 0.41 0.01 -0.01 0.07 -0.02 23 1 0.20 0.38 0.00 0.02 -0.04 0.00 -0.08 -0.18 0.01 24 1 -0.05 -0.26 -0.21 0.04 -0.01 0.03 -0.18 -0.30 -0.15 25 1 -0.21 -0.19 0.19 0.03 0.00 -0.02 -0.11 -0.35 0.20 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 1 0.00 0.00 0.06 0.01 0.12 0.00 0.10 0.13 0.00 13 17 0.00 0.00 -0.14 0.07 -0.18 0.00 0.14 0.12 0.00 14 1 -0.01 -0.01 0.08 -0.04 0.05 0.01 -0.04 0.02 0.00 15 1 0.03 0.20 0.03 0.00 0.08 -0.01 -0.04 -0.05 -0.03 16 1 -0.03 0.31 -0.25 0.00 -0.18 0.23 0.06 -0.22 0.32 17 1 0.09 0.41 0.11 -0.06 -0.27 -0.08 -0.10 -0.34 -0.08 18 1 -0.02 -0.03 0.10 0.11 0.27 -0.17 -0.16 -0.13 0.15 19 1 0.01 -0.05 0.03 0.07 0.30 0.14 -0.10 -0.18 -0.13 20 1 0.03 -0.31 -0.25 0.00 -0.18 -0.23 0.06 -0.22 -0.32 21 1 -0.09 -0.41 0.11 -0.06 -0.27 0.08 -0.10 -0.34 0.08 22 1 -0.03 -0.20 0.03 0.00 0.08 0.01 -0.04 -0.05 0.03 23 1 0.01 0.01 0.08 -0.04 0.05 -0.01 -0.04 0.02 0.00 24 1 0.02 0.03 0.10 0.11 0.27 0.17 -0.16 -0.13 -0.15 25 1 -0.01 0.05 0.03 0.07 0.30 -0.14 -0.10 -0.18 0.13 7 8 9 A A A Frequencies -- 318.5731 373.2890 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 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.11 13 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 0.03 0.19 0.16 0.33 0.00 0.06 0.02 0.01 15 1 -0.07 0.01 0.22 -0.02 -0.03 0.00 0.13 0.36 -0.01 16 1 -0.15 0.06 -0.07 0.00 0.01 -0.03 -0.09 -0.13 0.37 17 1 -0.24 0.10 0.02 -0.02 0.02 0.00 0.09 -0.30 -0.13 18 1 0.26 0.02 -0.13 -0.02 -0.26 0.30 0.03 -0.03 -0.01 19 1 0.24 0.05 0.06 -0.23 -0.17 -0.27 0.00 -0.01 -0.04 20 1 0.15 -0.06 -0.07 0.00 -0.01 -0.03 0.09 0.13 0.37 21 1 0.24 -0.10 0.02 0.02 -0.02 0.00 -0.09 0.30 -0.13 22 1 0.07 -0.01 0.22 0.02 0.03 0.00 -0.13 -0.36 -0.01 23 1 -0.12 -0.03 0.19 -0.16 -0.33 0.00 -0.06 -0.02 0.01 24 1 -0.26 -0.02 -0.13 0.02 0.26 0.30 -0.03 0.03 -0.01 25 1 -0.24 -0.05 0.06 0.23 0.17 -0.27 0.00 0.01 -0.04 10 11 12 A A A Frequencies -- 413.8260 442.8504 451.9964 Red. masses -- 3.8264 5.4003 3.7162 Frc consts -- 0.3861 0.6240 0.4473 IR Inten -- 0.5874 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 1 -0.09 0.12 0.00 -0.09 0.17 0.00 0.00 0.00 -0.38 13 17 -0.09 -0.09 0.00 -0.07 -0.07 0.00 0.00 0.00 -0.01 14 1 -0.11 -0.03 0.01 0.13 -0.17 -0.12 0.15 -0.03 -0.02 15 1 0.16 -0.04 0.04 -0.15 -0.10 -0.07 0.15 -0.16 -0.06 16 1 0.20 -0.06 0.08 0.00 0.00 0.20 0.15 0.13 -0.17 17 1 0.09 -0.10 -0.09 -0.11 -0.05 0.01 0.15 0.25 0.25 18 1 -0.24 -0.13 0.26 -0.02 -0.09 0.30 0.06 -0.01 -0.10 19 1 -0.12 -0.23 -0.22 0.10 -0.19 -0.01 -0.01 0.05 -0.03 20 1 0.20 -0.06 -0.08 0.00 0.00 -0.20 -0.15 -0.13 -0.17 21 1 0.09 -0.10 0.09 -0.11 -0.05 -0.01 -0.15 -0.25 0.25 22 1 0.16 -0.04 -0.04 -0.15 -0.10 0.07 -0.15 0.16 -0.06 23 1 -0.11 -0.03 -0.01 0.13 -0.17 0.12 -0.15 0.03 -0.02 24 1 -0.24 -0.13 -0.26 -0.02 -0.09 -0.30 -0.06 0.01 -0.10 25 1 -0.12 -0.23 0.22 0.10 -0.19 0.01 0.01 -0.05 -0.03 13 14 15 A A A Frequencies -- 532.9674 548.7980 643.5212 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 1 0.00 0.00 -0.39 0.06 -0.12 0.00 0.01 -0.01 0.00 13 17 0.00 0.00 0.03 -0.08 -0.04 0.00 0.00 0.00 0.00 14 1 -0.03 0.11 -0.07 -0.02 0.00 0.13 0.09 0.32 -0.07 15 1 -0.06 0.11 0.00 -0.11 -0.29 -0.14 0.01 -0.23 -0.07 16 1 -0.18 0.06 -0.18 0.03 0.05 0.28 0.03 0.04 0.10 17 1 0.15 0.11 0.08 0.07 -0.02 0.15 0.21 0.03 0.15 18 1 0.11 0.11 -0.14 -0.02 -0.05 -0.11 -0.05 0.15 -0.05 19 1 -0.12 0.25 0.25 0.06 -0.08 -0.25 -0.07 0.17 0.33 20 1 0.18 -0.06 -0.18 0.03 0.05 -0.28 0.03 0.04 -0.10 21 1 -0.15 -0.11 0.08 0.07 -0.02 -0.15 0.21 0.03 -0.15 22 1 0.06 -0.11 0.00 -0.11 -0.29 0.14 0.01 -0.23 0.07 23 1 0.03 -0.11 -0.07 -0.02 0.00 -0.13 0.09 0.32 0.07 24 1 -0.11 -0.11 -0.14 -0.02 -0.05 0.11 -0.05 0.15 0.05 25 1 0.12 -0.25 0.25 0.06 -0.08 0.25 -0.07 0.17 -0.33 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 -- 6.8123 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 1 -0.01 -0.02 0.00 0.00 0.00 0.39 0.02 -0.05 0.00 13 17 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 14 1 -0.26 -0.46 -0.02 0.30 -0.11 0.14 -0.15 -0.28 -0.02 15 1 0.07 0.24 -0.04 -0.21 0.08 0.09 -0.13 -0.51 0.02 16 1 0.04 0.04 -0.12 -0.19 0.00 -0.09 -0.11 -0.04 0.17 17 1 0.06 0.13 0.16 0.02 0.00 -0.01 0.03 -0.15 -0.15 18 1 0.01 -0.09 0.19 0.11 -0.05 -0.10 0.04 -0.05 0.08 19 1 -0.16 -0.01 -0.11 0.02 0.00 -0.01 -0.08 0.01 -0.04 20 1 0.04 0.04 0.12 0.19 0.00 -0.09 -0.11 -0.04 -0.17 21 1 0.06 0.13 -0.16 -0.02 0.00 -0.01 0.03 -0.15 0.15 22 1 0.07 0.24 0.04 0.21 -0.08 0.09 -0.13 -0.51 -0.02 23 1 -0.26 -0.46 0.02 -0.30 0.11 0.14 -0.15 -0.28 0.02 24 1 0.01 -0.09 -0.19 -0.11 0.05 -0.10 0.04 -0.05 -0.08 25 1 -0.16 -0.01 0.11 -0.02 0.00 -0.01 -0.08 0.01 0.04 19 20 21 A A A Frequencies -- 770.8588 818.5836 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 1 0.38 -0.19 0.00 0.00 0.00 0.47 0.00 0.00 -0.08 13 17 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 -0.03 -0.07 -0.06 0.06 -0.01 0.04 -0.14 -0.19 15 1 0.04 0.31 0.04 0.26 0.08 -0.03 0.02 0.09 0.17 16 1 0.16 -0.06 0.13 -0.17 0.01 -0.36 0.01 -0.06 -0.15 17 1 -0.19 -0.13 -0.18 -0.03 0.15 0.08 -0.11 -0.01 -0.14 18 1 0.02 0.06 0.06 0.10 -0.04 -0.10 -0.16 0.05 0.39 19 1 -0.01 0.05 0.16 0.00 0.02 0.03 -0.09 -0.06 0.03 20 1 0.16 -0.06 -0.13 0.17 -0.01 -0.36 -0.01 0.06 -0.15 21 1 -0.19 -0.13 0.18 0.03 -0.15 0.08 0.11 0.01 -0.14 22 1 0.04 0.31 -0.04 -0.26 -0.08 -0.03 -0.02 -0.09 0.17 23 1 -0.10 -0.03 0.07 0.06 -0.06 -0.01 -0.04 0.14 -0.19 24 1 0.02 0.06 -0.06 -0.10 0.04 -0.10 0.16 -0.05 0.39 25 1 -0.01 0.05 -0.16 0.00 -0.02 0.03 0.09 0.06 0.03 22 23 24 A A A Frequencies -- 901.5425 930.0977 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 1 0.15 0.13 0.00 0.14 0.26 0.00 0.00 0.00 0.19 13 17 -0.02 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 14 1 0.04 -0.22 -0.09 0.00 -0.14 0.04 -0.06 -0.24 0.10 15 1 0.12 0.04 0.12 -0.15 -0.04 -0.05 0.04 0.11 -0.07 16 1 -0.09 0.03 0.13 0.11 -0.05 -0.18 -0.05 0.04 -0.21 17 1 -0.22 0.02 0.07 0.38 -0.04 -0.11 0.07 0.16 0.22 18 1 -0.07 0.10 -0.30 0.03 0.03 -0.22 -0.12 -0.07 0.28 19 1 -0.23 0.21 0.02 -0.13 0.14 0.07 -0.06 -0.12 -0.34 20 1 -0.09 0.03 -0.13 0.11 -0.05 0.18 0.05 -0.04 -0.21 21 1 -0.22 0.02 -0.07 0.38 -0.04 0.11 -0.07 -0.16 0.22 22 1 0.12 0.04 -0.12 -0.15 -0.04 0.05 -0.04 -0.11 -0.07 23 1 0.04 -0.22 0.09 0.00 -0.14 -0.04 0.06 0.24 0.10 24 1 -0.07 0.10 0.30 0.03 0.03 0.22 0.12 0.07 0.28 25 1 -0.23 0.21 -0.02 -0.13 0.14 -0.07 0.06 0.12 -0.34 25 26 27 A A A Frequencies -- 952.3213 958.4545 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 1 0.17 0.18 0.00 0.06 -0.06 0.00 0.00 0.00 0.48 13 17 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.06 0.07 0.16 0.22 -0.12 0.24 0.10 0.10 15 1 -0.03 -0.24 0.09 -0.05 -0.10 -0.02 0.16 -0.21 -0.27 16 1 -0.28 0.04 -0.30 -0.03 0.00 -0.16 -0.10 0.04 0.07 17 1 -0.15 0.20 0.24 0.09 0.06 0.06 -0.15 0.05 0.09 18 1 0.09 -0.06 0.09 -0.30 0.05 0.26 -0.07 0.10 -0.10 19 1 0.14 -0.10 -0.02 -0.20 -0.04 -0.32 -0.06 0.09 0.16 20 1 -0.28 0.04 0.30 -0.03 0.00 0.16 0.10 -0.04 0.07 21 1 -0.15 0.20 -0.24 0.09 0.06 -0.06 0.15 -0.05 0.09 22 1 -0.03 -0.24 -0.09 -0.05 -0.10 0.02 -0.16 0.21 -0.27 23 1 -0.01 0.06 -0.07 0.16 0.22 0.12 -0.24 -0.10 0.10 24 1 0.09 -0.06 -0.09 -0.30 0.05 -0.26 0.07 -0.10 -0.10 25 1 0.14 -0.10 0.02 -0.20 -0.04 0.32 0.06 -0.09 0.16 28 29 30 A A A Frequencies -- 997.7495 1006.1845 1012.0556 Red. masses -- 1.1971 1.3452 2.0736 Frc consts -- 0.7021 0.8024 1.2513 IR Inten -- 0.7779 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 1 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.17 0.27 0.03 0.22 0.56 -0.06 -0.26 -0.04 -0.33 15 1 0.12 0.58 0.03 -0.09 -0.26 0.01 0.07 0.12 -0.16 16 1 0.12 -0.01 -0.07 -0.05 0.01 -0.07 -0.08 0.04 -0.08 17 1 0.01 0.04 0.06 0.03 0.04 0.05 -0.11 0.11 0.19 18 1 -0.04 0.04 -0.06 -0.03 -0.02 0.08 0.22 -0.08 0.03 19 1 0.02 0.01 0.05 0.09 -0.09 -0.06 0.26 -0.12 0.13 20 1 -0.12 0.01 -0.07 0.05 -0.01 -0.07 0.08 -0.04 -0.08 21 1 -0.01 -0.04 0.06 -0.03 -0.04 0.05 0.11 -0.11 0.19 22 1 -0.12 -0.58 0.03 0.09 0.26 0.01 -0.07 -0.12 -0.16 23 1 -0.17 -0.27 0.03 -0.22 -0.56 -0.06 0.26 0.04 -0.33 24 1 0.04 -0.04 -0.06 0.03 0.02 0.08 -0.22 0.08 0.03 25 1 -0.02 -0.01 0.05 -0.09 0.09 -0.06 -0.26 0.12 0.13 31 32 33 A A A Frequencies -- 1039.9919 1042.8300 1057.8960 Red. masses -- 2.4290 1.8823 1.5685 Frc consts -- 1.5479 1.2061 1.0342 IR Inten -- 5.7177 4.6016 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 1 -0.03 -0.10 0.00 0.00 0.00 -0.36 0.00 0.00 0.77 13 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 -0.13 -0.13 0.02 0.06 0.00 -0.05 0.08 -0.11 15 1 -0.01 -0.20 -0.16 0.23 0.15 -0.20 -0.04 0.02 0.07 16 1 0.14 0.01 -0.32 -0.24 0.02 0.23 0.02 -0.01 0.18 17 1 -0.03 0.18 0.22 -0.27 -0.12 -0.15 0.19 -0.11 -0.12 18 1 -0.05 0.12 -0.22 0.02 -0.07 0.16 0.13 -0.10 0.09 19 1 0.07 0.05 0.21 -0.06 -0.04 -0.15 0.06 -0.07 -0.06 20 1 0.14 0.01 0.32 0.24 -0.02 0.23 -0.02 0.01 0.18 21 1 -0.03 0.18 -0.22 0.27 0.12 -0.15 -0.19 0.11 -0.12 22 1 -0.01 -0.20 0.16 -0.23 -0.15 -0.20 0.04 -0.02 0.07 23 1 -0.11 -0.13 0.13 -0.02 -0.06 0.00 0.05 -0.08 -0.11 24 1 -0.05 0.12 0.22 -0.02 0.07 0.16 -0.13 0.10 0.09 25 1 0.07 0.05 -0.21 0.06 0.04 -0.15 -0.06 0.07 -0.06 34 35 36 A A A Frequencies -- 1124.8996 1170.6831 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 1 -0.31 -0.25 0.00 0.00 0.00 0.32 -0.07 -0.12 0.00 13 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 -0.05 -0.10 -0.08 0.06 -0.02 0.22 -0.12 0.47 15 1 -0.09 0.05 0.20 0.08 -0.03 -0.03 -0.16 -0.01 0.28 16 1 -0.31 0.01 0.03 -0.08 -0.03 -0.01 0.23 -0.02 -0.03 17 1 -0.14 -0.03 -0.08 -0.31 0.03 -0.06 -0.01 0.03 0.04 18 1 -0.30 0.19 -0.08 -0.16 0.07 -0.11 -0.13 0.07 0.00 19 1 -0.07 0.09 0.13 0.36 -0.15 0.02 -0.12 0.07 0.02 20 1 -0.31 0.01 -0.03 0.08 0.03 -0.01 0.23 -0.02 0.03 21 1 -0.14 -0.03 0.08 0.31 -0.03 -0.06 -0.01 0.03 -0.04 22 1 -0.09 0.05 -0.20 -0.08 0.03 -0.03 -0.16 -0.01 -0.28 23 1 -0.08 -0.05 0.10 0.08 -0.06 -0.02 0.22 -0.12 -0.47 24 1 -0.30 0.19 0.08 0.16 -0.07 -0.11 -0.13 0.07 0.00 25 1 -0.07 0.09 -0.13 -0.36 0.15 0.02 -0.12 0.07 -0.02 37 38 39 A A A Frequencies -- 1209.0013 1211.5045 1227.3448 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 1 0.00 0.00 0.34 0.04 0.02 0.00 0.00 0.00 0.25 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 -0.13 0.04 -0.26 -0.02 0.01 0.00 15 1 -0.03 0.02 -0.01 -0.23 0.06 0.45 -0.03 0.00 0.00 16 1 -0.46 0.05 0.00 0.08 -0.01 0.00 0.28 -0.02 -0.02 17 1 0.02 -0.01 0.00 0.29 -0.01 0.03 -0.41 0.04 0.02 18 1 -0.37 0.21 -0.01 0.02 -0.01 -0.01 0.16 -0.08 0.01 19 1 -0.08 0.06 0.04 0.21 -0.11 0.00 -0.37 0.20 -0.01 20 1 0.46 -0.05 0.00 0.08 -0.01 0.00 -0.28 0.02 -0.02 21 1 -0.02 0.01 0.00 0.29 -0.01 -0.03 0.41 -0.04 0.02 22 1 0.03 -0.02 -0.01 -0.23 0.06 -0.45 0.03 0.00 0.00 23 1 0.01 0.00 0.02 -0.13 0.04 0.26 0.02 -0.01 0.00 24 1 0.37 -0.21 -0.01 0.02 -0.01 0.01 -0.16 0.08 0.01 25 1 0.08 -0.06 0.04 0.21 -0.11 0.00 0.37 -0.20 -0.01 40 41 42 A A A Frequencies -- 1230.7408 1276.9010 1279.4892 Red. masses -- 1.0896 1.2166 1.2792 Frc consts -- 0.9724 1.1687 1.2338 IR Inten -- 1.7816 1.8062 7.4909 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 1 -0.14 -0.10 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.11 -0.20 -0.08 -0.03 -0.10 0.02 -0.02 0.02 15 1 -0.08 -0.05 0.11 0.05 -0.07 -0.12 -0.02 0.00 0.01 16 1 0.35 -0.03 -0.02 0.35 -0.04 0.01 0.35 -0.03 0.00 17 1 -0.29 0.04 0.01 -0.25 0.02 -0.01 -0.27 0.00 0.00 18 1 0.30 -0.16 0.01 -0.30 0.14 0.00 -0.34 0.18 0.01 19 1 -0.25 0.12 -0.02 0.34 -0.19 -0.01 0.32 -0.19 -0.02 20 1 0.35 -0.03 0.02 0.35 -0.04 -0.01 -0.35 0.03 0.00 21 1 -0.29 0.04 -0.01 -0.25 0.02 0.01 0.27 0.00 0.00 22 1 -0.08 -0.05 -0.11 0.05 -0.07 0.12 0.02 0.00 0.01 23 1 -0.07 0.11 0.20 -0.08 -0.03 0.10 -0.02 0.02 0.02 24 1 0.30 -0.16 -0.01 -0.30 0.14 0.00 0.34 -0.18 0.01 25 1 -0.25 0.12 0.02 0.34 -0.19 0.01 -0.32 0.19 -0.02 43 44 45 A A A Frequencies -- 1310.3776 1361.3898 1371.5699 Red. masses -- 1.2005 2.0084 1.4775 Frc consts -- 1.2145 2.1931 1.6376 IR Inten -- 5.6968 10.0245 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 1 0.59 0.68 0.00 -0.25 -0.22 0.00 0.00 0.00 -0.01 13 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.08 -0.05 0.15 -0.08 0.04 -0.11 15 1 -0.07 0.02 0.13 -0.15 0.05 0.25 0.12 -0.04 -0.16 16 1 0.03 0.00 0.01 -0.21 0.03 0.01 0.33 -0.03 -0.01 17 1 -0.17 0.00 -0.01 -0.39 0.02 0.01 0.39 -0.04 -0.03 18 1 -0.13 0.07 0.01 0.03 -0.02 0.02 -0.26 0.15 -0.02 19 1 -0.09 0.05 0.02 0.24 -0.15 -0.02 -0.22 0.10 -0.03 20 1 0.03 0.00 -0.01 -0.21 0.03 -0.01 -0.33 0.03 -0.01 21 1 -0.17 0.00 0.01 -0.39 0.02 -0.01 -0.39 0.04 -0.03 22 1 -0.07 0.02 -0.13 -0.15 0.05 -0.25 -0.12 0.04 -0.16 23 1 -0.01 0.00 0.00 0.08 -0.05 -0.15 0.08 -0.04 -0.11 24 1 -0.13 0.07 -0.01 0.03 -0.02 -0.02 0.26 -0.15 -0.02 25 1 -0.09 0.05 -0.02 0.24 -0.15 0.02 0.22 -0.10 -0.03 46 47 48 A A A Frequencies -- 1373.0774 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 1 -0.11 -0.19 0.00 0.00 0.00 0.19 0.00 0.00 -0.03 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 0.07 -0.26 0.12 -0.06 0.18 0.16 -0.09 0.42 15 1 -0.06 0.03 0.10 0.10 -0.03 -0.17 0.19 -0.05 -0.46 16 1 -0.25 0.01 0.01 0.17 -0.02 -0.03 -0.04 0.00 -0.02 17 1 -0.19 0.05 0.03 0.25 -0.04 -0.03 -0.06 0.00 -0.03 18 1 -0.30 0.19 -0.05 0.32 -0.20 0.07 -0.03 0.03 0.01 19 1 -0.27 0.12 -0.06 0.30 -0.12 0.07 -0.05 0.01 0.01 20 1 -0.25 0.01 -0.01 -0.17 0.02 -0.03 0.04 0.00 -0.02 21 1 -0.19 0.05 -0.03 -0.25 0.04 -0.03 0.06 0.00 -0.03 22 1 -0.06 0.03 -0.10 -0.10 0.03 -0.17 -0.19 0.05 -0.46 23 1 -0.15 0.07 0.26 -0.12 0.06 0.18 -0.16 0.09 0.42 24 1 -0.30 0.19 0.05 -0.32 0.20 0.07 0.03 -0.03 0.01 25 1 -0.27 0.12 0.06 -0.30 0.12 0.07 0.05 -0.01 0.01 49 50 51 A A A Frequencies -- 1430.2473 1437.7632 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 1 0.00 0.00 -0.01 0.22 0.14 0.00 0.04 0.04 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.18 0.10 -0.46 0.02 0.00 0.01 0.02 -0.01 0.02 15 1 0.18 -0.04 -0.42 -0.02 0.01 0.01 0.01 0.00 -0.01 16 1 -0.05 0.00 -0.03 -0.27 -0.03 0.10 -0.03 -0.12 0.31 17 1 -0.08 -0.01 -0.04 -0.24 0.13 0.06 0.01 0.28 0.18 18 1 0.03 -0.03 -0.02 0.23 -0.28 0.16 0.16 0.17 -0.30 19 1 0.04 -0.01 -0.02 0.24 0.06 0.18 -0.07 -0.24 -0.27 20 1 0.05 0.00 -0.03 -0.27 -0.03 -0.10 -0.03 -0.12 -0.31 21 1 0.08 0.01 -0.04 -0.24 0.13 -0.06 0.01 0.28 -0.18 22 1 -0.18 0.04 -0.42 -0.02 0.01 -0.01 0.01 0.00 0.01 23 1 0.18 -0.10 -0.46 0.02 0.00 -0.01 0.02 -0.01 -0.02 24 1 -0.03 0.03 -0.02 0.23 -0.28 -0.16 0.16 0.17 0.30 25 1 -0.04 0.01 -0.02 0.24 0.06 -0.18 -0.07 -0.24 0.27 52 53 54 A A A Frequencies -- 1480.6640 1491.1909 1500.1589 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 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 -0.04 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 15 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 16 1 0.01 0.09 -0.23 -0.01 0.16 -0.40 0.05 -0.14 0.35 17 1 -0.03 -0.21 -0.13 -0.03 -0.36 -0.24 0.10 0.31 0.21 18 1 -0.16 -0.21 0.35 0.09 0.12 -0.20 -0.17 -0.12 0.25 19 1 0.10 0.27 0.32 -0.06 -0.15 -0.18 0.03 0.21 0.22 20 1 -0.01 -0.09 -0.23 0.01 -0.16 -0.40 0.05 -0.14 -0.35 21 1 0.03 0.21 -0.13 0.03 0.36 -0.24 0.10 0.31 -0.21 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 24 1 0.16 0.21 0.35 -0.09 -0.12 -0.20 -0.17 -0.12 -0.25 25 1 -0.10 -0.27 0.32 0.06 0.15 -0.18 0.03 0.21 -0.22 55 56 57 A A A Frequencies -- 1737.0353 1757.3441 2999.7428 Red. masses -- 6.3985 6.5113 1.0620 Frc consts -- 11.3748 11.8477 5.6306 IR Inten -- 4.1981 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 1 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.02 0.02 -0.32 0.17 -0.15 -0.01 0.00 0.00 15 1 0.36 -0.09 -0.16 0.05 -0.01 -0.03 -0.02 0.00 -0.01 16 1 0.11 0.01 -0.10 0.01 0.00 -0.02 0.06 0.54 0.18 17 1 0.18 -0.12 -0.13 0.02 -0.02 -0.02 -0.01 -0.20 0.25 18 1 0.02 -0.02 0.01 -0.10 0.12 -0.13 -0.08 -0.15 -0.11 19 1 0.03 0.00 0.02 -0.17 0.02 -0.13 0.06 0.11 -0.09 20 1 0.11 0.01 0.10 0.01 0.00 0.02 0.06 0.54 -0.18 21 1 0.18 -0.12 0.13 0.02 -0.02 0.02 -0.01 -0.20 -0.25 22 1 0.36 -0.09 0.16 0.05 -0.01 0.03 -0.02 0.00 0.01 23 1 0.04 -0.02 -0.02 -0.32 0.17 0.15 -0.01 0.00 0.00 24 1 0.02 -0.02 -0.01 -0.10 0.12 0.13 -0.08 -0.15 0.11 25 1 0.03 0.00 -0.02 -0.17 0.02 0.13 0.06 0.11 0.09 58 59 60 A A A Frequencies -- 2999.9604 3009.6755 3009.6890 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6319 5.6601 5.6604 IR Inten -- 20.4417 100.8926 5.8148 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.06 0.55 0.18 -0.02 -0.18 -0.06 0.02 0.21 0.07 17 1 -0.01 -0.21 0.26 0.00 0.06 -0.08 0.00 -0.07 0.09 18 1 -0.07 -0.13 -0.10 -0.16 -0.32 -0.23 0.15 0.30 0.22 19 1 0.05 0.09 -0.08 0.20 0.35 -0.31 -0.21 -0.36 0.33 20 1 -0.06 -0.55 0.18 0.02 0.18 -0.06 0.02 0.20 -0.07 21 1 0.01 0.21 0.26 0.00 -0.07 -0.08 0.00 -0.07 -0.09 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 0.02 24 1 0.07 0.13 -0.10 0.16 0.32 -0.24 0.15 0.30 -0.21 25 1 -0.05 -0.09 -0.08 -0.21 -0.36 -0.32 -0.20 -0.35 -0.32 61 62 63 A A A Frequencies -- 3028.6719 3028.7840 3033.6557 Red. masses -- 1.0990 1.0985 1.1003 Frc consts -- 5.9394 5.9375 5.9662 IR Inten -- 22.9939 7.3814 62.7751 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 16 1 0.03 0.28 0.11 -0.03 -0.26 -0.10 -0.02 -0.18 -0.07 17 1 0.02 0.33 -0.47 -0.02 -0.33 0.47 -0.01 -0.13 0.20 18 1 -0.08 -0.15 -0.12 0.09 0.17 0.14 -0.18 -0.36 -0.28 19 1 -0.06 -0.11 0.11 0.07 0.12 -0.12 -0.15 -0.26 0.26 20 1 -0.03 -0.28 0.11 -0.03 -0.26 0.10 -0.02 -0.18 0.07 21 1 -0.02 -0.33 -0.47 -0.02 -0.33 -0.47 -0.01 -0.14 -0.20 22 1 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.08 0.15 -0.12 0.09 0.17 -0.14 -0.18 -0.36 0.29 25 1 0.06 0.11 0.11 0.07 0.12 0.12 -0.15 -0.26 -0.26 64 65 66 A A A Frequencies -- 3033.7150 3153.7592 3156.6049 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9694 6.3527 6.3669 IR Inten -- 1.5313 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.55 -0.28 -0.34 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.59 -0.16 0.35 16 1 0.02 0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.12 -0.18 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.18 0.36 0.29 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.16 0.28 -0.28 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 -0.02 -0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.12 -0.17 0.00 0.00 0.00 0.00 0.01 0.02 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.59 0.16 0.35 23 1 0.00 0.00 0.00 -0.55 0.28 -0.34 0.00 0.00 0.00 24 1 -0.18 -0.35 0.28 0.01 0.01 -0.01 0.00 0.00 0.00 25 1 -0.16 -0.28 -0.27 0.00 -0.01 -0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3176.2202 3178.7274 3197.0901 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5218 6.5317 6.5572 IR Inten -- 54.6697 35.2031 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 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.73 -0.67 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.54 -0.28 -0.34 -0.06 0.03 0.04 0.00 0.00 0.00 15 1 0.07 -0.02 0.04 0.59 -0.16 0.35 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 22 1 0.07 -0.02 -0.04 0.59 -0.16 -0.35 0.01 0.00 0.00 23 1 0.54 -0.28 0.34 -0.06 0.03 -0.04 0.00 0.00 0.00 24 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 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 -- 1502.503692494.730512649.16456 X 0.99854 -0.05399 0.00000 Y 0.05399 0.99854 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05765 0.03472 0.03269 Rotational constants (GHZ): 1.20116 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) 379.56 458.36 537.08 569.48 595.40 637.16 650.32 766.82 789.60 925.88 966.20 970.93 992.00 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 0.106758D-80 -80.971601 -186.444002 Total V=0 0.245628D+17 16.390278 37.740009 Vib (Bot) 0.996457D-95 -95.001541 -218.749133 Vib (Bot) 1 0.227854D+01 0.357657 0.823536 Vib (Bot) 2 0.162471D+01 0.210777 0.485331 Vib (Bot) 3 0.127924D+01 0.106954 0.246270 Vib (Bot) 4 0.120231D+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 -0.852609 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 5.434879 Vib (V=0) 1 0.283276D+01 0.452209 1.041251 Vib (V=0) 2 0.219991D+01 0.342405 0.788416 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 0.000013098 0.000006301 0.000009889 2 6 -0.000012692 0.000017034 -0.000003049 3 6 0.000012421 0.000013084 0.000009682 4 6 -0.000002793 -0.000013409 -0.000026545 5 6 -0.000003445 0.000013488 -0.000026248 6 6 -0.000009933 -0.000005220 0.000007545 7 6 0.000012572 -0.000013088 0.000009615 8 6 -0.000012810 -0.000016910 -0.000003156 9 6 0.000012999 -0.000006436 0.000009831 10 6 -0.000009754 0.000005202 0.000007677 11 6 0.000028262 -0.000000255 0.000071635 12 1 -0.000016717 0.000000108 -0.000017625 13 17 -0.000032928 0.000000119 -0.000021748 14 1 0.000000884 0.000000862 0.000008181 15 1 0.000003877 -0.000006523 -0.000013833 16 1 0.000000183 -0.000001096 -0.000006377 17 1 -0.000001148 -0.000001692 -0.000007429 18 1 0.000005874 0.000000986 0.000003439 19 1 0.000001197 0.000003353 0.000002248 20 1 0.000000209 0.000001063 -0.000006370 21 1 -0.000001120 0.000001769 -0.000007485 22 1 0.000003863 0.000006575 -0.000013737 23 1 0.000000859 -0.000000903 0.000008165 24 1 0.000005851 -0.000001045 0.000003483 25 1 0.000001192 -0.000003366 0.000002211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071635 RMS 0.000013446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035871 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= 58.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011412 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 2.89754 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 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R15 2.85214 0.00002 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 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R27 3.38068 -0.00004 0.00000 -0.00026 -0.00026 3.38043 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 1.89408 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 -0.00002 -0.00002 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 0.00001 0.00001 1.90710 A32 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A33 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A34 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A35 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A36 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A37 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A38 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A39 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A40 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A41 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A42 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A43 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A44 1.89138 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 2.04899 -0.00001 0.00000 -0.00017 -0.00017 2.04882 A48 2.14061 0.00000 0.00000 0.00002 0.00002 2.14063 A49 2.04899 -0.00001 0.00000 -0.00017 -0.00017 2.04882 A50 2.14061 0.00000 0.00000 0.00002 0.00002 2.14063 A51 1.90121 0.00001 0.00000 0.00021 0.00021 1.90142 D1 -0.02389 0.00000 0.00000 -0.00001 -0.00001 -0.02389 D2 2.10218 0.00000 0.00000 0.00001 0.00001 2.10220 D3 -2.18643 0.00000 0.00000 0.00000 0.00000 -2.18644 D4 3.11754 0.00000 0.00000 0.00007 0.00007 3.11760 D5 -1.03958 0.00000 0.00000 0.00009 0.00009 -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 3.14142 0.00000 0.00000 0.00007 0.00007 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 0.00022 0.00022 2.50471 D14 -2.81844 0.00000 0.00000 0.00004 0.00004 -2.81840 D15 1.34307 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 -0.00015 -0.00015 -0.32844 D22 -2.92330 0.00000 0.00000 -0.00020 -0.00020 -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 1.19504 0.00000 0.00000 -0.00026 -0.00026 1.19478 D29 -1.31236 0.00000 0.00000 -0.00021 -0.00021 -1.31256 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56287 0.00000 0.00000 -0.00006 -0.00006 -2.56293 D32 2.56287 0.00000 0.00000 0.00006 0.00006 2.56293 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61262 0.00000 0.00000 0.00004 0.00004 2.61266 D35 0.48529 0.00000 0.00000 0.00004 0.00004 0.48533 D36 -1.50689 0.00000 0.00000 0.00000 0.00000 -1.50688 D37 0.02260 0.00000 0.00000 0.00001 0.00001 0.02260 D38 -2.10473 0.00000 0.00000 0.00001 0.00001 -2.10472 D39 2.18628 0.00000 0.00000 -0.00003 -0.00003 2.18625 D40 -1.19018 0.00000 0.00000 -0.00003 -0.00003 -1.19021 D41 2.96568 0.00000 0.00000 -0.00003 -0.00003 2.96565 D42 0.97350 0.00000 0.00000 -0.00006 -0.00006 0.97344 D43 -0.03205 -0.00001 0.00000 -0.00015 -0.00015 -0.03220 D44 2.41147 0.00000 0.00000 0.00002 0.00002 2.41149 D45 -2.50092 -0.00001 0.00000 -0.00012 -0.00012 -2.50104 D46 -0.05740 0.00000 0.00000 0.00005 0.00005 -0.05735 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 -2.97484 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 2.10473 0.00000 0.00000 -0.00001 -0.00001 2.10472 D58 -2.18628 0.00000 0.00000 0.00003 0.00003 -2.18625 D59 -2.61262 0.00000 0.00000 -0.00003 -0.00003 -2.61266 D60 -0.48529 0.00000 0.00000 -0.00004 -0.00004 -0.48533 D61 1.50688 0.00000 0.00000 0.00000 0.00000 1.50688 D62 1.19017 0.00000 0.00000 0.00003 0.00003 1.19021 D63 -2.96568 0.00000 0.00000 0.00003 0.00003 -2.96565 D64 -0.97351 0.00000 0.00000 0.00007 0.00007 -0.97344 D65 0.03205 0.00001 0.00000 0.00015 0.00015 0.03220 D66 -2.41147 0.00000 0.00000 -0.00002 -0.00002 -2.41149 D67 2.50092 0.00001 0.00000 0.00012 0.00012 2.50104 D68 0.05739 0.00000 0.00000 -0.00005 -0.00005 0.05735 D69 -0.34662 0.00000 0.00000 -0.00015 -0.00015 -0.34677 D70 2.81844 0.00000 0.00000 -0.00004 -0.00004 2.81840 D71 1.77506 0.00000 0.00000 -0.00015 -0.00015 1.77491 D72 -1.34307 0.00000 0.00000 -0.00003 -0.00003 -1.34310 D73 -2.50449 0.00000 0.00000 -0.00022 -0.00022 -2.50471 D74 0.66056 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 2.18643 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 0.000449 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.940629D-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(1,14) 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(2,15) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,17) 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(6,18) 1.0994 -DE/DX = 0.0 ! ! R17 R(6,19) 1.1002 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R19 R(7,20) 1.1008 -DE/DX = 0.0 ! ! R20 R(7,21) 1.0998 -DE/DX = 0.0 ! ! R21 R(8,22) 1.088 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5025 -DE/DX = 0.0 ! ! R23 R(9,23) 1.0882 -DE/DX = 0.0 ! ! R24 R(10,24) 1.0994 -DE/DX = 0.0 ! ! R25 R(10,25) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,12) 1.0843 -DE/DX = 0.0 ! ! R27 R(11,13) 1.789 -DE/DX = 0.0 ! ! A1 A(6,1,9) 124.6032 -DE/DX = 0.0 ! ! A2 A(6,1,14) 115.8926 -DE/DX = 0.0 ! ! A3 A(9,1,14) 119.5042 -DE/DX = 0.0 ! ! A4 A(3,2,8) 123.6409 -DE/DX = 0.0 ! ! A5 A(3,2,15) 116.7778 -DE/DX = 0.0 ! ! A6 A(8,2,15) 119.5679 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6795 -DE/DX = 0.0 ! ! A8 A(2,3,16) 108.5922 -DE/DX = 0.0 ! ! A9 A(2,3,17) 110.0189 -DE/DX = 0.0 ! ! A10 A(4,3,16) 108.5225 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2679 -DE/DX = 0.0 ! ! A12 A(16,3,17) 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) 115.5453 -DE/DX = 0.0 ! ! A16 A(5,4,6) 119.5346 -DE/DX = 0.0 ! ! A17 A(6,4,11) 119.4705 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.697 -DE/DX = 0.0 ! ! A19 A(4,5,10) 119.5346 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 115.5452 -DE/DX = 0.0 ! ! A22 A(10,5,11) 119.4706 -DE/DX = 0.0 ! ! A23 A(1,6,4) 115.8483 -DE/DX = 0.0 ! ! A24 A(1,6,18) 108.3679 -DE/DX = 0.0 ! ! A25 A(1,6,19) 109.3468 -DE/DX = 0.0 ! ! A26 A(4,6,18) 108.2325 -DE/DX = 0.0 ! ! A27 A(4,6,19) 109.2215 -DE/DX = 0.0 ! ! A28 A(18,6,19) 105.297 -DE/DX = 0.0 ! ! A29 A(5,7,8) 114.6795 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.5226 -DE/DX = 0.0 ! ! A31 A(5,7,21) 109.2678 -DE/DX = 0.0 ! ! A32 A(8,7,20) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,21) 110.0188 -DE/DX = 0.0 ! ! A34 A(20,7,21) 105.3309 -DE/DX = 0.0 ! ! A35 A(2,8,7) 123.6409 -DE/DX = 0.0 ! ! A36 A(2,8,22) 119.5679 -DE/DX = 0.0 ! ! A37 A(7,8,22) 116.7777 -DE/DX = 0.0 ! ! A38 A(1,9,10) 124.6032 -DE/DX = 0.0 ! ! A39 A(1,9,23) 119.5042 -DE/DX = 0.0 ! ! A40 A(10,9,23) 115.8926 -DE/DX = 0.0 ! ! A41 A(5,10,9) 115.8483 -DE/DX = 0.0 ! ! A42 A(5,10,24) 108.2326 -DE/DX = 0.0 ! ! A43 A(5,10,25) 109.2215 -DE/DX = 0.0 ! ! A44 A(9,10,24) 108.3679 -DE/DX = 0.0 ! ! A45 A(9,10,25) 109.3468 -DE/DX = 0.0 ! ! A46 A(24,10,25) 105.297 -DE/DX = 0.0 ! ! A47 A(4,11,12) 117.3985 -DE/DX = 0.0 ! ! A48 A(4,11,13) 122.6481 -DE/DX = 0.0 ! ! A49 A(5,11,12) 117.3985 -DE/DX = 0.0 ! ! A50 A(5,11,13) 122.6481 -DE/DX = 0.0 ! ! A51 A(12,11,13) 108.9311 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -1.3686 -DE/DX = 0.0 ! ! D2 D(9,1,6,18) 120.4462 -DE/DX = 0.0 ! ! D3 D(9,1,6,19) -125.2733 -DE/DX = 0.0 ! ! D4 D(14,1,6,4) 178.6216 -DE/DX = 0.0 ! ! D5 D(14,1,6,18) -59.5635 -DE/DX = 0.0 ! ! D6 D(14,1,6,19) 54.7169 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,9,23) 179.9899 -DE/DX = 0.0 ! ! D9 D(14,1,9,10) -179.9899 -DE/DX = 0.0 ! ! D10 D(14,1,9,23) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 19.8598 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) -101.7033 -DE/DX = 0.0 ! ! D13 D(8,2,3,17) 143.4969 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) -161.4845 -DE/DX = 0.0 ! ! D15 D(15,2,3,16) 76.9525 -DE/DX = 0.0 ! ! D16 D(15,2,3,17) -37.8473 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,2,8,22) 178.6202 -DE/DX = 0.0 ! ! D19 D(15,2,8,7) -178.6203 -DE/DX = 0.0 ! ! D20 D(15,2,8,22) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -18.81 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -167.4925 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 48.8445 -DE/DX = 0.0 ! ! D24 D(16,3,4,5) 102.7912 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -45.8914 -DE/DX = 0.0 ! ! D26 D(16,3,4,11) 170.4456 -DE/DX = 0.0 ! ! D27 D(17,3,4,5) -142.8469 -DE/DX = 0.0 ! ! D28 D(17,3,4,6) 68.4705 -DE/DX = 0.0 ! ! D29 D(17,3,4,11) -75.1925 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8416 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8419 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 149.6919 -DE/DX = 0.0 ! ! D35 D(3,4,6,18) 27.805 -DE/DX = 0.0 ! ! D36 D(3,4,6,19) -86.3383 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 1.2947 -DE/DX = 0.0 ! ! D38 D(5,4,6,18) -120.5922 -DE/DX = 0.0 ! ! D39 D(5,4,6,19) 125.2645 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -68.1921 -DE/DX = 0.0 ! ! D41 D(11,4,6,18) 169.921 -DE/DX = 0.0 ! ! D42 D(11,4,6,19) 55.7777 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) -1.8363 -DE/DX = 0.0 ! ! D44 D(3,4,11,13) 138.1672 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -143.292 -DE/DX = 0.0 ! ! D46 D(6,4,11,13) -3.2886 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 18.8096 -DE/DX = 0.0 ! ! D48 D(4,5,7,20) -102.7916 -DE/DX = 0.0 ! ! D49 D(4,5,7,21) 142.8465 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 167.4923 -DE/DX = 0.0 ! ! D51 D(10,5,7,20) 45.891 -DE/DX = 0.0 ! ! D52 D(10,5,7,21) -68.4709 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -48.8447 -DE/DX = 0.0 ! ! D54 D(11,5,7,20) -170.446 -DE/DX = 0.0 ! ! D55 D(11,5,7,21) 75.1921 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -1.2949 -DE/DX = 0.0 ! ! D57 D(4,5,10,24) 120.592 -DE/DX = 0.0 ! ! D58 D(4,5,10,25) -125.2647 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -149.6921 -DE/DX = 0.0 ! ! D60 D(7,5,10,24) -27.8052 -DE/DX = 0.0 ! ! D61 D(7,5,10,25) 86.338 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 68.192 -DE/DX = 0.0 ! ! D63 D(11,5,10,24) -169.9211 -DE/DX = 0.0 ! ! D64 D(11,5,10,25) -55.7779 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) 1.8362 -DE/DX = 0.0 ! ! D66 D(7,5,11,13) -138.1672 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 143.292 -DE/DX = 0.0 ! ! D68 D(10,5,11,13) 3.2885 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -19.8596 -DE/DX = 0.0 ! ! D70 D(5,7,8,22) 161.4846 -DE/DX = 0.0 ! ! D71 D(20,7,8,2) 101.7036 -DE/DX = 0.0 ! ! D72 D(20,7,8,22) -76.9522 -DE/DX = 0.0 ! ! D73 D(21,7,8,2) -143.4966 -DE/DX = 0.0 ! ! D74 D(21,7,8,22) 37.8476 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 1.3687 -DE/DX = 0.0 ! ! D76 D(1,9,10,24) -120.4461 -DE/DX = 0.0 ! ! D77 D(1,9,10,25) 125.2734 -DE/DX = 0.0 ! ! D78 D(23,9,10,5) -178.6215 -DE/DX = 0.0 ! ! D79 D(23,9,10,24) 59.5636 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 6 21:53:39 2013.