From owner-chemistry@ccl.net Tue Jun 16 07:56:00 2015 From: "Sounak Sarkar sarkar.sounak009^gmail.com" To: CCL Subject: CCL:G: queries regarding error terminations Message-Id: <-51449-150616032205-10935-8BGWz6bLCrYazSdRpU+21A##server.ccl.net> X-Original-From: "Sounak Sarkar" Date: Tue, 16 Jun 2015 03:22:04 -0400 Sent to CCL by: "Sounak Sarkar" [sarkar.sounak009 ~~ gmail.com] hi, I need your suggestion regarding a simple optimization calculation which I am trying to do.It is always showing 'some error' which I am not able to understand and because of which the SCF convergence is not happening.I have attached the input and output files. the input file- %chk=/home/sounak/G09JOBS/Opt/OCN/Crystal/pi_stack/OCN_pi_dimer.chk %nproc=17 %mem=4800MB # opt freq M062X/6-311+g(d) OCN_dimer 0 1 Cl -0.98509018 -1.18705372 -2.10821438 Cl 1.51208613 -1.80547474 -3.71931900 Cl 4.13563676 -2.65279972 -2.33152843 Cl 4.34576886 -2.67887019 0.71488929 Cl 3.29868399 -0.84889030 2.88178277 Cl 0.79947182 -0.98015787 4.63369033 Cl -1.91439199 -1.84507677 3.44458664 Cl -2.23460593 -2.34786315 0.47800351 C 0.40464276 -1.74088709 -1.25827621 C 1.55366588 -1.90846221 -2.01134900 C 2.78966190 -2.19383036 -1.37661258 C 2.88270224 -2.13090287 -0.00163078 C 1.74840057 -1.77342838 0.79737042 C 1.83490231 -1.41879633 2.18320163 C 0.70423532 -1.38667030 2.97441218 C -0.56084782 -1.67929133 2.40788809 C -0.69735057 -1.81579292 1.03748212 C 0.45155716 -1.77433051 0.17574113 Cl 0.98509018 2.39284628 2.10821438 Cl -1.51208613 1.77442526 3.71931900 Cl -4.13563676 0.92710028 2.33152843 Cl -4.34576886 0.90102981 -0.71488929 Cl -3.29868399 2.73100970 -2.88178277 Cl -0.79946594 2.59978925 -4.63367912 Cl 1.91438284 1.73477535 -3.44459093 Cl 2.23460593 1.23203685 -0.47800351 C -0.40464276 1.83901291 1.25827621 C -1.55366588 1.67143779 2.01134900 C -2.78966190 1.38606964 1.37661258 C -2.88270224 1.44899713 0.00163078 C -1.74840057 1.80647162 -0.79737042 C -1.83490231 2.16110367 -2.18320163 C -0.70423532 2.19322970 -2.97441218 C 0.56084782 1.90060867 -2.40788809 C 0.69735057 1.76410708 -1.03748212 C -0.45155716 1.80556949 -0.17574113 The output file- Entering Gaussian System, Link 0=g09 Initial command: /opt/g09/l1.exe "/tmp/Gau-15904.inp" -scrdir="/tmp/" Entering Link 1 = /opt/g09/l1.exe PID= 15905. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-May-2015 ****************************************** %chk=/home/sounak/G09JOBS/Opt/OCN/Crystal/pi_stack/OCN_pi_dimer.chk %nproc=17 Will use up to 17 processors via shared memory. %mem=4800MB --------------------------- # opt freq M062X/6-311+g(d) --------------------------- 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=4,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- OCN_dimer --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.98509 -1.18705 -2.10821 Cl 1.51209 -1.80547 -3.71932 Cl 4.13564 -2.6528 -2.33153 Cl 4.34577 -2.67887 0.71489 Cl 3.29868 -0.84889 2.88178 Cl 0.79947 -0.98016 4.63369 Cl -1.91439 -1.84508 3.44459 Cl -2.23461 -2.34786 0.478 C 0.40464 -1.74089 -1.25828 C 1.55367 -1.90846 -2.01135 C 2.78966 -2.19383 -1.37661 C 2.8827 -2.1309 -0.00163 C 1.7484 -1.77343 0.79737 C 1.8349 -1.4188 2.1832 C 0.70424 -1.38667 2.97441 C -0.56085 -1.67929 2.40789 C -0.69735 -1.81579 1.03748 C 0.45156 -1.77433 0.17574 Cl 0.98509 2.39285 2.10821 Cl -1.51209 1.77443 3.71932 Cl -4.13564 0.9271 2.33153 Cl -4.34577 0.90103 -0.71489 Cl -3.29868 2.73101 -2.88178 Cl -0.79947 2.59979 -4.63368 Cl 1.91438 1.73478 -3.44459 Cl 2.23461 1.23204 -0.478 C -0.40464 1.83901 1.25828 C -1.55367 1.67144 2.01135 C -2.78966 1.38607 1.37661 C -2.8827 1.449 0.00163 C -1.7484 1.80647 -0.79737 C -1.8349 2.1611 -2.1832 C -0.70424 2.19323 -2.97441 C 0.56085 1.90061 -2.40789 C 0.69735 1.76411 -1.03748 C -0.45156 1.80557 -0.17574 Add virtual bond connecting atoms Cl26 and C12 Dist= 6.53D+00. Add virtual bond connecting atoms Cl26 and C13 Dist= 6.24D+00. Add virtual bond connecting atoms C31 and Cl1 Dist= 6.34D+00. Add virtual bond connecting atoms C32 and Cl1 Dist= 6.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- ------------------ -------- ! Name Definition Value Derivative Info. ! ------------------------------------------------------------------------ -------- ! R1 R(1,9) 1.7206 estimate D2E/DX2 ! ! R2 R(1,31) 3.3559 estimate D2E/DX2 ! ! R3 R(1,32) 3.4551 estimate D2E/DX2 ! ! R4 R(2,10) 1.7116 estimate D2E/DX2 ! ! R5 R(3,11) 1.7129 estimate D2E/DX2 ! ! R6 R(4,12) 1.7188 estimate D2E/DX2 ! ! R7 R(5,14) 1.7191 estimate D2E/DX2 ! ! R8 R(6,15) 1.711 estimate D2E/DX2 ! ! R9 R(7,16) 1.713 estimate D2E/DX2 ! ! R10 R(8,17) 1.7203 estimate D2E/DX2 ! ! R11 R(9,10) 1.384 estimate D2E/DX2 ! ! R12 R(9,18) 1.4352 estimate D2E/DX2 ! ! R13 R(10,11) 1.4185 estimate D2E/DX2 ! ! R14 R(11,12) 1.3796 estimate D2E/DX2 ! ! R15 R(12,13) 1.4328 estimate D2E/DX2 ! ! R16 R(12,26) 3.4578 estimate D2E/DX2 ! ! R17 R(13,14) 1.4331 estimate D2E/DX2 ! ! R18 R(13,18) 1.4381 estimate D2E/DX2 ! ! R19 R(13,26) 3.3009 estimate D2E/DX2 ! ! R20 R(14,15) 1.3804 estimate D2E/DX2 ! ! R21 R(15,16) 1.4167 estimate D2E/DX2 ! ! R22 R(16,17) 1.3839 estimate D2E/DX2 ! ! R23 R(17,18) 1.4368 estimate D2E/DX2 ! ! R24 R(19,27) 1.7206 estimate D2E/DX2 ! ! R25 R(20,28) 1.7116 estimate D2E/DX2 ! ! R26 R(21,29) 1.7129 estimate D2E/DX2 ! ! R27 R(22,30) 1.7188 estimate D2E/DX2 ! ! R28 R(23,32) 1.7191 estimate D2E/DX2 ! ! R29 R(24,33) 1.711 estimate D2E/DX2 ! ! R30 R(25,34) 1.713 estimate D2E/DX2 ! ! R31 R(26,35) 1.7203 estimate D2E/DX2 ! ! R32 R(27,28) 1.384 estimate D2E/DX2 ! ! R33 R(27,36) 1.4352 estimate D2E/DX2 ! ! R34 R(28,29) 1.4185 estimate D2E/DX2 ! ! R35 R(29,30) 1.3796 estimate D2E/DX2 ! ! R36 R(30,31) 1.4328 estimate D2E/DX2 ! ! R37 R(31,32) 1.4331 estimate D2E/DX2 ! ! R38 R(31,36) 1.4381 estimate D2E/DX2 ! ! R39 R(32,33) 1.3804 estimate D2E/DX2 ! ! R40 R(33,34) 1.4167 estimate D2E/DX2 ! ! R41 R(34,35) 1.3839 estimate D2E/DX2 ! ! R42 R(35,36) 1.4368 estimate D2E/DX2 ! ! A1 A(9,1,31) 106.1341 estimate D2E/DX2 ! ! A2 A(9,1,32) 121.4192 estimate D2E/DX2 ! ! A3 A(1,9,10) 116.1521 estimate D2E/DX2 ! ! A4 A(1,9,18) 121.8355 estimate D2E/DX2 ! ! A5 A(10,9,18) 120.9125 estimate D2E/DX2 ! ! A6 A(2,10,9) 121.0327 estimate D2E/DX2 ! ! A7 A(2,10,11) 118.6733 estimate D2E/DX2 ! ! A8 A(9,10,11) 120.2847 estimate D2E/DX2 ! ! A9 A(3,11,10) 119.284 estimate D2E/DX2 ! ! A10 A(3,11,12) 120.9874 estimate D2E/DX2 ! ! A11 A(10,11,12) 119.7086 estimate D2E/DX2 ! ! A12 A(4,12,11) 117.2811 estimate D2E/DX2 ! ! A13 A(4,12,13) 121.397 estimate D2E/DX2 ! ! A14 A(4,12,26) 121.8058 estimate D2E/DX2 ! ! A15 A(11,12,13) 120.9172 estimate D2E/DX2 ! ! A16 A(11,12,26) 83.9389 estimate D2E/DX2 ! ! A17 A(12,13,14) 123.5884 estimate D2E/DX2 ! ! A18 A(12,13,18) 118.2097 estimate D2E/DX2 ! ! A19 A(14,13,18) 118.2016 estimate D2E/DX2 ! ! A20 A(14,13,26) 98.0147 estimate D2E/DX2 ! ! A21 A(18,13,26) 88.0737 estimate D2E/DX2 ! ! A22 A(5,14,13) 121.7611 estimate D2E/DX2 ! ! A23 A(5,14,15) 117.1806 estimate D2E/DX2 ! ! A24 A(13,14,15) 120.7035 estimate D2E/DX2 ! ! A25 A(6,15,14) 121.0504 estimate D2E/DX2 ! ! A26 A(6,15,16) 119.1162 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.8296 estimate D2E/DX2 ! ! A28 A(7,16,15) 118.9197 estimate D2E/DX2 ! ! A29 A(7,16,17) 120.7839 estimate D2E/DX2 ! ! A30 A(15,16,17) 120.2938 estimate D2E/DX2 ! ! A31 A(8,17,16) 116.1485 estimate D2E/DX2 ! ! A32 A(8,17,18) 121.9002 estimate D2E/DX2 ! ! A33 A(16,17,18) 120.8101 estimate D2E/DX2 ! ! A34 A(9,18,13) 117.475 estimate D2E/DX2 ! ! A35 A(9,18,17) 125.0175 estimate D2E/DX2 ! ! A36 A(13,18,17) 117.5066 estimate D2E/DX2 ! ! A37 A(12,26,35) 120.8713 estimate D2E/DX2 ! ! A38 A(13,26,35) 106.0008 estimate D2E/DX2 ! ! A39 A(19,27,28) 116.1521 estimate D2E/DX2 ! ! A40 A(19,27,36) 121.8355 estimate D2E/DX2 ! ! A41 A(28,27,36) 120.9125 estimate D2E/DX2 ! ! A42 A(20,28,27) 121.0327 estimate D2E/DX2 ! ! A43 A(20,28,29) 118.6733 estimate D2E/DX2 ! ! A44 A(27,28,29) 120.2847 estimate D2E/DX2 ! ! A45 A(21,29,28) 119.284 estimate D2E/DX2 ! ! A46 A(21,29,30) 120.9874 estimate D2E/DX2 ! ! A47 A(28,29,30) 119.7086 estimate D2E/DX2 ! ! A48 A(22,30,29) 117.2811 estimate D2E/DX2 ! ! A49 A(22,30,31) 121.397 estimate D2E/DX2 ! ! A50 A(29,30,31) 120.9172 estimate D2E/DX2 ! ! A51 A(1,31,30) 100.0985 estimate D2E/DX2 ! ! A52 A(1,31,36) 87.8895 estimate D2E/DX2 ! ! A53 A(30,31,32) 123.5884 estimate D2E/DX2 ! ! A54 A(30,31,36) 118.2097 estimate D2E/DX2 ! ! A55 A(32,31,36) 118.2016 estimate D2E/DX2 ! ! A56 A(1,32,23) 122.6484 estimate D2E/DX2 ! ! A57 A(1,32,33) 80.4174 estimate D2E/DX2 ! ! A58 A(23,32,31) 121.7611 estimate D2E/DX2 ! ! A59 A(23,32,33) 117.1806 estimate D2E/DX2 ! ! A60 A(31,32,33) 120.7035 estimate D2E/DX2 ! ! A61 A(24,33,32) 121.0504 estimate D2E/DX2 ! ! A62 A(24,33,34) 119.1162 estimate D2E/DX2 ! ! A63 A(32,33,34) 119.8296 estimate D2E/DX2 ! ! A64 A(25,34,33) 118.9197 estimate D2E/DX2 ! ! A65 A(25,34,35) 120.7839 estimate D2E/DX2 ! ! A66 A(33,34,35) 120.2938 estimate D2E/DX2 ! ! A67 A(26,35,34) 116.1485 estimate D2E/DX2 ! ! A68 A(26,35,36) 121.9002 estimate D2E/DX2 ! ! A69 A(34,35,36) 120.8101 estimate D2E/DX2 ! ! A70 A(27,36,31) 117.475 estimate D2E/DX2 ! ! A71 A(27,36,35) 125.0175 estimate D2E/DX2 ! ! A72 A(31,36,35) 117.5066 estimate D2E/DX2 ! ! D1 D(31,1,9,10) -116.6602 estimate D2E/DX2 ! ! D2 D(31,1,9,18) 51.4449 estimate D2E/DX2 ! ! D3 D(32,1,9,10) -95.9914 estimate D2E/DX2 ! ! D4 D(32,1,9,18) 72.1138 estimate D2E/DX2 ! ! D5 D(9,1,31,30) -104.384 estimate D2E/DX2 ! ! D6 D(9,1,31,36) 13.9039 estimate D2E/DX2 ! ! D7 D(9,1,32,23) -173.5045 estimate D2E/DX2 ! ! D8 D(9,1,32,33) 70.2624 estimate D2E/DX2 ! ! D9 D(1,9,10,2) -9.2523 estimate D2E/DX2 ! ! D10 D(1,9,10,11) 171.8692 estimate D2E/DX2 ! ! D11 D(18,9,10,2) -177.4754 estimate D2E/DX2 ! ! D12 D(18,9,10,11) 3.6461 estimate D2E/DX2 ! ! D13 D(1,9,18,13) -157.8876 estimate D2E/DX2 ! ! D14 D(1,9,18,17) 22.4612 estimate D2E/DX2 ! ! D15 D(10,9,18,13) 9.6589 estimate D2E/DX2 ! ! D16 D(10,9,18,17) -169.9923 estimate D2E/DX2 ! ! D17 D(2,10,11,3) -9.0207 estimate D2E/DX2 ! ! D18 D(2,10,11,12) 172.5903 estimate D2E/DX2 ! ! D19 D(9,10,11,3) 169.884 estimate D2E/DX2 ! ! D20 D(9,10,11,12) -8.505 estimate D2E/DX2 ! ! D21 D(3,11,12,4) -5.911 estimate D2E/DX2 ! ! D22 D(3,11,12,13) -178.7085 estimate D2E/DX2 ! ! D23 D(3,11,12,26) 116.88 estimate D2E/DX2 ! ! D24 D(10,11,12,4) 172.4501 estimate D2E/DX2 ! ! D25 D(10,11,12,13) -0.3474 estimate D2E/DX2 ! ! D26 D(10,11,12,26) -64.759 estimate D2E/DX2 ! ! D27 D(4,12,13,14) 21.002 estimate D2E/DX2 ! ! D28 D(4,12,13,18) -158.8078 estimate D2E/DX2 ! ! D29 D(11,12,13,14) -166.4991 estimate D2E/DX2 ! ! D30 D(11,12,13,18) 13.6911 estimate D2E/DX2 ! ! D31 D(4,12,26,35) -173.2805 estimate D2E/DX2 ! ! D32 D(11,12,26,35) 68.2607 estimate D2E/DX2 ! ! D33 D(12,13,14,5) 22.1593 estimate D2E/DX2 ! ! D34 D(12,13,14,15) -164.8732 estimate D2E/DX2 ! ! D35 D(18,13,14,5) -158.0309 estimate D2E/DX2 ! ! D36 D(18,13,14,15) 14.9366 estimate D2E/DX2 ! ! D37 D(26,13,14,5) -65.9113 estimate D2E/DX2 ! ! D38 D(26,13,14,15) 107.0562 estimate D2E/DX2 ! ! D39 D(12,13,18,9) -17.9908 estimate D2E/DX2 ! ! D40 D(12,13,18,17) 161.6871 estimate D2E/DX2 ! ! D41 D(14,13,18,9) 162.1889 estimate D2E/DX2 ! ! D42 D(14,13,18,17) -18.1331 estimate D2E/DX2 ! ! D43 D(26,13,18,9) 64.1258 estimate D2E/DX2 ! ! D44 D(26,13,18,17) -116.1962 estimate D2E/DX2 ! ! D45 D(14,13,26,35) -105.4435 estimate D2E/DX2 ! ! D46 D(18,13,26,35) 12.7709 estimate D2E/DX2 ! ! D47 D(5,14,15,6) -7.355 estimate D2E/DX2 ! ! D48 D(5,14,15,16) 171.9411 estimate D2E/DX2 ! ! D49 D(13,14,15,6) 179.3652 estimate D2E/DX2 ! ! D50 D(13,14,15,16) -1.3388 estimate D2E/DX2 ! ! D51 D(6,15,16,7) -9.0207 estimate D2E/DX2 ! ! D52 D(6,15,16,17) 170.3947 estimate D2E/DX2 ! ! D53 D(14,15,16,7) 171.6697 estimate D2E/DX2 ! ! D54 D(14,15,16,17) -8.915 estimate D2E/DX2 ! ! D55 D(7,16,17,8) -7.394 estimate D2E/DX2 ! ! D56 D(7,16,17,18) -175.4101 estimate D2E/DX2 ! ! D57 D(15,16,17,8) 173.2017 estimate D2E/DX2 ! ! D58 D(15,16,17,18) 5.1856 estimate D2E/DX2 ! ! D59 D(8,17,18,9) 20.7455 estimate D2E/DX2 ! ! D60 D(8,17,18,13) -158.9056 estimate D2E/DX2 ! ! D61 D(16,17,18,9) -171.9368 estimate D2E/DX2 ! ! D62 D(16,17,18,13) 8.4121 estimate D2E/DX2 ! ! D63 D(12,26,35,34) -91.8377 estimate D2E/DX2 ! ! D64 D(12,26,35,36) 76.0365 estimate D2E/DX2 ! ! D65 D(13,26,35,34) -112.9453 estimate D2E/DX2 ! ! D66 D(13,26,35,36) 54.9289 estimate D2E/DX2 ! ! D67 D(19,27,28,20) -9.2523 estimate D2E/DX2 ! ! D68 D(19,27,28,29) 171.8692 estimate D2E/DX2 ! ! D69 D(36,27,28,20) -177.4754 estimate D2E/DX2 ! ! D70 D(36,27,28,29) 3.6461 estimate D2E/DX2 ! ! D71 D(19,27,36,31) -157.8876 estimate D2E/DX2 ! ! D72 D(19,27,36,35) 22.4612 estimate D2E/DX2 ! ! D73 D(28,27,36,31) 9.6589 estimate D2E/DX2 ! ! D74 D(28,27,36,35) -169.9923 estimate D2E/DX2 ! ! D75 D(20,28,29,21) -9.0207 estimate D2E/DX2 ! ! D76 D(20,28,29,30) 172.5903 estimate D2E/DX2 ! ! D77 D(27,28,29,21) 169.884 estimate D2E/DX2 ! ! D78 D(27,28,29,30) -8.505 estimate D2E/DX2 ! ! D79 D(21,29,30,22) -5.911 estimate D2E/DX2 ! ! D80 D(21,29,30,31) -178.7085 estimate D2E/DX2 ! ! D81 D(28,29,30,22) 172.4501 estimate D2E/DX2 ! ! D82 D(28,29,30,31) -0.3474 estimate D2E/DX2 ! ! D83 D(22,30,31,1) -65.7647 estimate D2E/DX2 ! ! D84 D(22,30,31,32) 21.002 estimate D2E/DX2 ! ! D85 D(22,30,31,36) -158.8078 estimate D2E/DX2 ! ! D86 D(29,30,31,1) 106.7341 estimate D2E/DX2 ! ! D87 D(29,30,31,32) -166.4991 estimate D2E/DX2 ! ! D88 D(29,30,31,36) 13.6911 estimate D2E/DX2 ! ! D89 D(30,31,32,23) 22.1593 estimate D2E/DX2 ! ! D90 D(30,31,32,33) -164.8732 estimate D2E/DX2 ! ! D91 D(36,31,32,23) -158.0309 estimate D2E/DX2 ! ! D92 D(36,31,32,33) 14.9366 estimate D2E/DX2 ! ! D93 D(1,31,36,27) -118.3222 estimate D2E/DX2 ! ! D94 D(1,31,36,35) 61.3557 estimate D2E/DX2 ! ! D95 D(30,31,36,27) -17.9908 estimate D2E/DX2 ! ! D96 D(30,31,36,35) 161.6871 estimate D2E/DX2 ! ! D97 D(32,31,36,27) 162.1889 estimate D2E/DX2 ! ! D98 D(32,31,36,35) -18.1331 estimate D2E/DX2 ! ! D99 D(1,32,33,24) 114.5404 estimate D2E/DX2 ! ! D100 D(1,32,33,34) -66.1655 estimate D2E/DX2 ! ! D101 D(23,32,33,24) -7.3531 estimate D2E/DX2 ! ! D102 D(23,32,33,34) 171.9411 estimate D2E/DX2 ! ! D103 D(31,32,33,24) 179.3671 estimate D2E/DX2 ! ! D104 D(31,32,33,34) -1.3388 estimate D2E/DX2 ! ! D105 D(24,33,34,25) -9.0244 estimate D2E/DX2 ! ! D106 D(24,33,34,35) 170.3928 estimate D2E/DX2 ! ! D107 D(32,33,34,25) 171.6678 estimate D2E/DX2 ! ! D108 D(32,33,34,35) -8.915 estimate D2E/DX2 ! ! D109 D(25,34,35,26) -7.3921 estimate D2E/DX2 ! ! D110 D(25,34,35,36) -175.4082 estimate D2E/DX2 ! ! D111 D(33,34,35,26) 173.2017 estimate D2E/DX2 ! ! D112 D(33,34,35,36) 5.1856 estimate D2E/DX2 ! ! D113 D(26,35,36,27) 20.7455 estimate D2E/DX2 ! ! D114 D(26,35,36,31) -158.9056 estimate D2E/DX2 ! ! D115 D(34,35,36,27) -171.9368 estimate D2E/DX2 ! ! D116 D(34,35,36,31) 8.4121 estimate D2E/DX2 ! ------------------------------------------------------------------------ -------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 216 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.985090 -1.187054 -2.108214 2 17 0 1.512086 -1.805475 -3.719319 3 17 0 4.135637 -2.652800 -2.331528 4 17 0 4.345769 -2.678870 0.714889 5 17 0 3.298684 -0.848890 2.881783 6 17 0 0.799472 -0.980158 4.633690 7 17 0 -1.914392 -1.845077 3.444587 8 17 0 -2.234606 -2.347863 0.478004 9 6 0 0.404643 -1.740887 -1.258276 10 6 0 1.553666 -1.908462 -2.011349 11 6 0 2.789662 -2.193830 -1.376613 12 6 0 2.882702 -2.130903 -0.001631 13 6 0 1.748401 -1.773428 0.797370 14 6 0 1.834902 -1.418796 2.183202 15 6 0 0.704235 -1.386670 2.974412 16 6 0 -0.560848 -1.679291 2.407888 17 6 0 -0.697351 -1.815793 1.037482 18 6 0 0.451557 -1.774331 0.175741 19 17 0 0.985090 2.392846 2.108214 20 17 0 -1.512086 1.774425 3.719319 21 17 0 -4.135637 0.927100 2.331528 22 17 0 -4.345769 0.901030 -0.714889 23 17 0 -3.298684 2.731010 -2.881783 24 17 0 -0.799466 2.599789 -4.633679 25 17 0 1.914383 1.734775 -3.444591 26 17 0 2.234606 1.232037 -0.478004 27 6 0 -0.404643 1.839013 1.258276 28 6 0 -1.553666 1.671438 2.011349 29 6 0 -2.789662 1.386070 1.376613 30 6 0 -2.882702 1.448997 0.001631 31 6 0 -1.748401 1.806472 -0.797370 32 6 0 -1.834902 2.161104 -2.183202 33 6 0 -0.704235 2.193230 -2.974412 34 6 0 0.560848 1.900609 -2.407888 35 6 0 0.697351 1.764107 -1.037482 36 6 0 -0.451557 1.805569 -0.175741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.035456 0.000000 3 Cl 5.331053 3.086574 0.000000 4 Cl 6.213975 5.334302 3.053768 0.000000 5 Cl 6.585222 6.905181 5.579713 3.023349 0.000000 6 Cl 6.977159 8.423879 7.902025 5.551473 3.054910 7 Cl 5.668350 7.941276 8.403497 6.880122 5.337162 8 Cl 3.097950 5.652380 6.968963 6.592952 6.216299 9 C 1.720606 2.699506 3.987953 4.506181 5.129446 10 C 2.641041 1.711577 2.706128 3.977655 5.301935 11 C 3.974619 2.696534 1.712941 2.651625 4.494652 12 C 4.504261 3.975638 2.696413 1.718788 3.182871 13 C 4.032150 4.522981 4.032642 2.751899 2.757340 14 C 5.140264 5.923975 5.215259 3.169886 1.719147 15 C 5.359735 6.755298 6.444424 4.476158 2.651217 16 C 4.562616 6.469594 6.742904 5.285858 3.976195 17 C 3.220794 5.244890 5.950511 5.126599 4.506067 18 C 2.761395 4.036977 4.542087 4.034075 4.035497 19 Cl 5.871590 7.201650 7.422655 6.241620 4.057090 20 Cl 6.558066 8.791737 9.386685 7.948138 5.543172 21 Cl 5.840112 8.716450 10.147598 9.356858 7.663292 22 Cl 4.194712 7.118021 9.336887 9.508038 8.627626 23 Cl 4.615446 6.665183 9.195505 10.031974 9.463595 24 Cl 4.555503 5.058229 7.566031 9.107407 9.228781 25 Cl 4.327809 3.573610 5.042191 6.534002 6.972419 26 Cl 4.344655 4.500515 4.705468 4.601651 4.092760 27 C 4.563689 6.460077 7.326474 6.578218 4.855433 28 C 5.046291 7.370774 8.362283 7.443744 5.536696 29 C 4.692703 7.393207 8.833037 8.238688 6.657968 30 C 3.873131 6.614470 8.457272 8.354569 7.196186 31 C 3.355912 5.675801 7.540599 7.716484 6.786765 32 C 3.455136 5.412553 7.670919 8.368093 7.814591 33 C 3.500785 4.632127 6.879074 7.927852 7.718347 34 C 3.466033 4.044720 5.789514 6.711855 6.560191 35 C 3.561801 4.538497 5.745036 6.010142 5.381016 36 C 3.602069 5.427014 6.750320 6.627048 5.518960 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.086602 0.000000 8 Cl 5.324094 3.025879 0.000000 9 C 5.953979 5.244587 3.216943 0.000000 10 C 6.751822 6.465190 4.554224 1.383999 0.000000 11 C 6.446518 6.744903 5.357854 2.430530 1.418454 12 C 5.210592 5.913563 5.144314 2.805717 2.419666 13 C 4.030768 4.519838 4.036869 2.456100 2.818698 14 C 2.696185 3.978695 4.509076 3.740743 4.232390 15 C 1.711002 2.699705 3.974008 4.258037 5.084448 16 C 2.700639 1.712983 2.640627 3.791665 4.904421 17 C 3.983902 2.697443 1.720253 2.547647 3.790915 18 C 4.541483 4.035848 2.763290 1.435174 2.452753 19 Cl 4.217777 5.305929 5.958050 5.362642 5.982920 20 Cl 3.710405 3.652139 5.293526 6.388092 7.470144 21 Cl 5.769998 3.722606 4.216024 6.373303 7.698647 22 Cl 7.656349 5.545623 4.054048 5.462729 6.661635 23 Cl 9.330058 7.929677 6.181859 6.028952 6.769613 24 Cl 10.062642 9.287533 7.257285 5.628916 5.721728 25 Cl 8.594912 8.656537 7.019173 4.374873 3.931600 26 Cl 5.751767 6.486102 5.805471 3.577131 3.560556 27 C 4.559719 4.542226 4.635463 4.450131 5.344997 28 C 4.409636 3.814468 4.355411 5.115602 6.217177 29 C 5.393465 3.934834 3.880443 5.188842 6.418467 30 C 6.396497 4.862355 3.881122 4.750722 5.916585 31 C 6.614634 5.599603 4.372811 4.175139 5.116456 32 C 7.954714 6.908531 5.250958 4.593101 5.298424 33 C 8.379424 7.679580 5.906161 4.433059 4.780113 34 C 7.611806 7.376207 5.847431 3.821845 3.956255 35 C 6.301081 6.319521 5.272700 3.524119 3.894799 36 C 5.697015 5.345454 4.567017 3.805564 4.602652 11 12 13 14 15 11 C 0.000000 12 C 1.379562 0.000000 13 C 2.446868 1.432770 0.000000 14 C 3.766234 2.525564 1.433100 0.000000 15 C 4.892027 3.762503 2.445276 1.380382 0.000000 16 C 5.080661 4.227029 2.816959 2.420322 1.416690 17 C 4.257936 3.741100 2.457874 2.807594 2.429051 18 C 2.837696 2.463548 1.438133 2.463726 2.836668 19 Cl 6.036398 5.340102 4.433824 3.905947 3.887663 20 Cl 7.760194 6.957817 5.635230 4.874285 3.931856 21 Cl 8.452827 8.003255 6.653450 6.416585 5.402888 22 Cl 7.805793 7.870969 6.824849 7.209800 6.659359 23 Cl 7.974180 8.375142 7.700597 8.320377 8.202053 24 Cl 6.816826 7.575862 7.423810 8.340191 8.719864 25 Cl 4.525107 5.266411 5.507203 6.451618 7.239577 26 Cl 3.584990 3.457792 3.300878 3.777392 4.595523 27 C 5.780142 5.306056 4.230575 4.060095 3.818346 28 C 6.729270 6.179906 4.923869 4.589278 3.921433 29 C 7.178077 6.815010 5.559853 5.468496 4.737971 30 C 6.880804 6.786426 5.697749 5.936268 5.453857 31 C 6.077166 6.130517 5.252285 5.668000 5.517057 32 C 6.403330 6.740650 6.099542 6.734139 6.755361 33 C 5.831516 6.356231 5.998012 6.789325 7.084348 34 C 4.774471 5.237764 5.018218 5.806873 6.308401 35 C 4.489771 4.584741 4.121353 4.668801 5.101249 36 C 5.286094 5.161726 4.312306 4.603156 4.631384 16 17 18 19 20 16 C 0.000000 17 C 1.383936 0.000000 18 C 2.452851 1.436769 0.000000 19 Cl 4.366009 4.657222 4.624335 0.000000 20 Cl 3.814822 4.554746 5.385769 3.035456 0.000000 21 Cl 4.424729 4.584739 5.743474 5.331053 3.086574 22 Cl 5.543954 4.874719 5.564630 6.213975 5.334302 23 Cl 7.411283 6.542246 6.611418 6.585222 6.905181 24 Cl 8.243248 7.188175 6.620310 6.977148 8.423873 25 Cl 7.213469 6.286228 5.249808 5.668359 7.941276 26 Cl 4.961730 4.492475 3.555965 3.097950 5.652380 27 C 3.704655 3.673150 3.867972 1.720606 2.699506 28 C 3.517146 3.720547 4.389043 2.641041 1.711577 29 C 3.927796 3.839883 4.683559 3.974619 2.696534 30 C 4.579003 4.062955 4.640845 4.504261 3.975638 31 C 4.882060 4.194305 4.313804 4.032150 4.522981 32 C 6.119637 5.242379 5.126417 5.140264 5.923975 33 C 6.632204 5.671649 5.196235 5.359735 6.755298 34 C 6.104554 5.221617 4.493580 4.562616 6.469594 35 C 5.030967 4.366503 3.748715 3.220794 5.244890 36 C 4.339509 3.827086 3.708752 2.761395 4.036977 21 22 23 24 25 21 Cl 0.000000 22 Cl 3.053768 0.000000 23 Cl 5.579713 3.023349 0.000000 24 Cl 7.902028 5.551483 3.054906 0.000000 25 Cl 8.403489 6.880109 5.337162 3.086609 0.000000 26 Cl 6.968963 6.592952 6.216299 5.324094 3.025877 27 C 3.987953 4.506181 5.129446 5.953974 5.244588 28 C 2.706128 3.977655 5.301935 6.751818 6.465188 29 C 1.712941 2.651625 4.494652 6.446519 6.744897 30 C 2.696413 1.718788 3.182871 5.210594 5.913555 31 C 4.032642 2.751899 2.757340 4.030768 4.519834 32 C 5.215259 3.169886 1.719147 2.696185 3.978693 33 C 6.444424 4.476158 2.651217 1.711002 2.699705 34 C 6.742904 5.285858 3.976195 2.700639 1.712983 35 C 5.950511 5.126599 4.506067 3.983900 2.697443 36 C 4.542087 4.034075 4.035497 4.541480 4.035847 26 27 28 29 30 26 Cl 0.000000 27 C 3.216943 0.000000 28 C 4.554224 1.383999 0.000000 29 C 5.357854 2.430530 1.418454 0.000000 30 C 5.144314 2.805717 2.419666 1.379562 0.000000 31 C 4.036869 2.456100 2.818698 2.446868 1.432770 32 C 4.509076 3.740743 4.232390 3.766234 2.525564 33 C 3.974008 4.258037 5.084448 4.892027 3.762503 34 C 2.640627 3.791665 4.904421 5.080661 4.227029 35 C 1.720253 2.547647 3.790915 4.257936 3.741100 36 C 2.763290 1.435174 2.452753 2.837696 2.463548 31 32 33 34 35 31 C 0.000000 32 C 1.433100 0.000000 33 C 2.445276 1.380382 0.000000 34 C 2.816959 2.420322 1.416690 0.000000 35 C 2.457874 2.807594 2.429051 1.383936 0.000000 36 C 1.438133 2.463726 2.836668 2.452851 1.436769 36 36 C 0.000000 Stoichiometry C20Cl16 Framework group C1[X(C20Cl16)] Deg. of freedom 102 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 17 0 -0.536364 1.659455 -1.944922 2 17 0 1.653727 3.738162 -1.634323 3 17 0 4.512283 2.929456 -0.796710 4 17 0 5.154576 0.039742 -0.046705 5 17 0 3.651552 -2.087764 1.487987 6 17 0 1.865113 -4.389505 0.569783 7 17 0 -0.162163 -3.992197 -1.723556 8 17 0 -0.614461 -1.267005 -2.958345 9 6 0 1.048711 1.108235 -1.565214 10 6 0 1.994695 2.089587 -1.325389 11 6 0 3.280202 1.740160 -0.838167 12 6 0 3.530263 0.444124 -0.436982 13 6 0 2.506130 -0.555999 -0.498122 14 6 0 2.602652 -1.830283 0.150460 15 6 0 1.747311 -2.859696 -0.187405 16 6 0 0.743765 -2.649909 -1.165105 17 6 0 0.495368 -1.377195 -1.648609 18 6 0 1.317943 -0.266904 -1.254998 19 17 0 -0.082035 -1.519851 2.970479 20 17 0 -1.637746 -3.741769 1.607820 21 17 0 -3.627110 -3.129282 -0.671266 22 17 0 -4.242660 -0.245605 -1.465622 23 17 0 -4.616841 2.305677 0.112855 24 17 0 -2.695765 4.577016 0.807791 25 17 0 0.218785 3.979416 1.629636 26 17 0 1.186828 1.137795 2.009128 27 6 0 -1.098984 -1.096885 1.648587 28 6 0 -1.873069 -2.117044 1.123683 29 6 0 -2.865843 -1.833701 0.150992 30 6 0 -3.180455 -0.523092 -0.143141 31 6 0 -2.523022 0.559813 0.526136 32 6 0 -2.983328 1.916220 0.480856 33 6 0 -2.160942 2.953074 0.873374 34 6 0 -0.857224 2.675523 1.353266 35 6 0 -0.468802 1.371199 1.604552 36 6 0 -1.333909 0.270509 1.281478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0697163 0.0677702 0.0451987 Standard basis: 6-311+G(d) (5D, 7F) There are 956 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1568 primitive gaussians, 956 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 8504.8402649890 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 920 RedAO= T EigKep= 1.25D-06 NBF= 920 NBsUse= 901 1.00D-06 EigRej= 9.96D-07 NBFU= 901 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -8125.12653122 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -102.70853-102.70834-102.70833-102.70811- 102.70809 Alpha occ. eigenvalues -- -102.70792-102.70775-102.70756-102.70720- 102.70709 Alpha occ. eigenvalues -- -102.70621-102.70621-102.70532-102.70511- 102.70504 Alpha occ. eigenvalues -- -102.70491 -10.66085 -10.66075 -10.66013 -10.66009 Alpha occ. eigenvalues -- -10.65914 -10.65906 -10.65895 -10.65892 -10.65866 Alpha occ. eigenvalues -- -10.65860 -10.65851 -10.65841 -10.65772 -10.65760 Alpha occ. eigenvalues -- -10.65756 -10.65752 -10.63406 -10.63383 -10.63188 Alpha occ. eigenvalues -- -10.63171 -9.85181 -9.85177 -9.85157 -9.85155 Alpha occ. eigenvalues -- -9.85134 -9.85116 -9.85104 -9.85084 -9.85029 Alpha occ. eigenvalues -- -9.85025 -9.84957 -9.84954 -9.84863 -9.84845 Alpha occ. eigenvalues -- -9.84843 -9.84832 -7.57706 -7.57704 -7.57692 Alpha occ. eigenvalues -- -7.57687 -7.57670 -7.57649 -7.57636 -7.57616 Alpha occ. eigenvalues -- -7.57565 -7.57560 -7.57488 -7.57485 -7.57396 Alpha occ. eigenvalues -- -7.57377 -7.57374 -7.57363 -7.57008 -7.57004 Alpha occ. eigenvalues -- -7.56988 -7.56986 -7.56966 -7.56960 -7.56957 Alpha occ. eigenvalues -- -7.56946 -7.56936 -7.56936 -7.56932 -7.56917 Alpha occ. eigenvalues -- -7.56914 -7.56895 -7.56878 -7.56860 -7.56859 Alpha occ. eigenvalues -- -7.56856 -7.56808 -7.56803 -7.56783 -7.56780 Alpha occ. eigenvalues -- -7.56735 -7.56733 -7.56686 -7.56668 -7.56666 Alpha occ. eigenvalues -- -7.56655 -7.56645 -7.56627 -7.56624 -7.56613 Alpha occ. eigenvalues -- -1.09267 -1.08942 -1.07036 -1.06753 -1.04234 Alpha occ. eigenvalues -- -1.04199 -1.02252 -1.02229 -1.01564 -1.01310 Alpha occ. eigenvalues -- -0.98629 -0.98504 -0.97584 -0.97547 -0.96659 Alpha occ. eigenvalues -- -0.96633 -0.96508 -0.96374 -0.91400 -0.91367 Alpha occ. eigenvalues -- -0.86765 -0.86570 -0.85703 -0.85552 -0.82026 Alpha occ. eigenvalues -- -0.81915 -0.74723 -0.74684 -0.74014 -0.73993 Alpha occ. eigenvalues -- -0.69940 -0.69932 -0.64417 -0.64364 -0.63590 Alpha occ. eigenvalues -- -0.63524 -0.62776 -0.62719 -0.57749 -0.57235 Alpha occ. eigenvalues -- -0.57219 -0.57170 -0.57102 -0.56031 -0.55432 Alpha occ. eigenvalues -- -0.55353 -0.54402 -0.53828 -0.53566 -0.53470 Alpha occ. eigenvalues -- -0.53244 -0.51954 -0.51537 -0.51341 -0.50266 Alpha occ. eigenvalues -- -0.50096 -0.49495 -0.49314 -0.48457 -0.48428 Alpha occ. eigenvalues -- -0.47409 -0.46986 -0.46863 -0.45643 -0.45429 Alpha occ. eigenvalues -- -0.44894 -0.43804 -0.43743 -0.43599 -0.43098 Alpha occ. eigenvalues -- -0.43052 -0.42783 -0.42724 -0.42413 -0.42312 Alpha occ. eigenvalues -- -0.41853 -0.41836 -0.41598 -0.41175 -0.40967 Alpha occ. eigenvalues -- -0.40206 -0.40059 -0.38794 -0.38688 -0.38393 Alpha occ. eigenvalues -- -0.38313 -0.37014 -0.36721 -0.36535 -0.36310 Alpha occ. eigenvalues -- -0.34624 -0.33771 -0.32724 -0.31777 -0.29611 Alpha occ. eigenvalues -- -0.28984 Alpha virt. eigenvalues -- -0.08226 -0.07882 -0.06230 -0.05376 -0.01812 Alpha virt. eigenvalues -- -0.00951 -0.00771 -0.00608 -0.00180 0.00201 Alpha virt. eigenvalues -- 0.00469 0.00856 0.01806 0.01922 0.02272 Alpha virt. eigenvalues -- 0.02506 0.02822 0.03325 0.03798 0.03849 Alpha virt. eigenvalues -- 0.03875 0.04447 0.04466 0.04938 0.05119 Alpha virt. eigenvalues -- 0.05385 0.05570 0.05626 0.05757 0.05783 Alpha virt. eigenvalues -- 0.05948 0.06167 0.06697 0.06988 0.07390 Alpha virt. eigenvalues -- 0.07611 0.08379 0.08396 0.08632 0.08703 Alpha virt. eigenvalues -- 0.09074 0.09253 0.09388 0.09443 0.09795 Alpha virt. eigenvalues -- 0.09981 0.10083 0.10546 0.10750 0.11012 Alpha virt. eigenvalues -- 0.11114 0.11356 0.11474 0.11616 0.11656 Alpha virt. eigenvalues -- 0.12003 0.12578 0.12736 0.12793 0.12876 Alpha virt. eigenvalues -- 0.13184 0.13351 0.13378 0.13501 0.13543 Alpha virt. eigenvalues -- 0.14022 0.14079 0.14296 0.14521 0.14846 Alpha virt. eigenvalues -- 0.15045 0.15285 0.15593 0.15960 0.16125 Alpha virt. eigenvalues -- 0.16169 0.16431 0.16689 0.16740 0.16797 Alpha virt. eigenvalues -- 0.17135 0.17247 0.17556 0.17862 0.17918 Alpha virt. eigenvalues -- 0.18347 0.18626 0.18812 0.19068 0.19207 Alpha virt. eigenvalues -- 0.19314 0.19481 0.19740 0.20222 0.20516 Alpha virt. eigenvalues -- 0.20599 0.20971 0.20996 0.21291 0.21508 Alpha virt. eigenvalues -- 0.21684 0.21836 0.22087 0.22128 0.22443 Alpha virt. eigenvalues -- 0.22750 0.23063 0.23489 0.23632 0.23768 Alpha virt. eigenvalues -- 0.23828 0.23990 0.24077 0.24301 0.24634 Alpha virt. eigenvalues -- 0.25031 0.25156 0.25226 0.25774 0.25868 Alpha virt. eigenvalues -- 0.26092 0.26197 0.26408 0.26714 0.26894 Alpha virt. eigenvalues -- 0.27018 0.27103 0.27167 0.27530 0.27669 Alpha virt. eigenvalues -- 0.28131 0.28303 0.28592 0.28653 0.29037 Alpha virt. eigenvalues -- 0.29189 0.29277 0.29407 0.29481 0.29855 Alpha virt. eigenvalues -- 0.30135 0.30264 0.30563 0.30607 0.30843 Alpha virt. eigenvalues -- 0.30998 0.31478 0.31579 0.32102 0.32165 Alpha virt. eigenvalues -- 0.32658 0.32735 0.32839 0.33112 0.33546 Alpha virt. eigenvalues -- 0.34043 0.34202 0.34487 0.34632 0.34876 Alpha virt. eigenvalues -- 0.35424 0.35681 0.35974 0.37121 0.37272 Alpha virt. eigenvalues -- 0.39714 0.40136 0.42181 0.42613 0.42919 Alpha virt. eigenvalues -- 0.43173 0.43531 0.45531 0.45625 0.45817 Alpha virt. eigenvalues -- 0.46216 0.46355 0.46668 0.47144 0.48379 Alpha virt. eigenvalues -- 0.48549 0.48654 0.49248 0.49375 0.49990 Alpha virt. eigenvalues -- 0.50127 0.50217 0.50518 0.50775 0.50981 Alpha virt. eigenvalues -- 0.51304 0.51352 0.52221 0.52342 0.52654 Alpha virt. eigenvalues -- 0.52952 0.53036 0.53115 0.53773 0.53992 Alpha virt. eigenvalues -- 0.54403 0.54442 0.54668 0.54718 0.55036 Alpha virt. eigenvalues -- 0.55545 0.55723 0.55847 0.56519 0.56680 Alpha virt. eigenvalues -- 0.57620 0.57760 0.58251 0.58348 0.59009 Alpha virt. eigenvalues -- 0.59428 0.59610 0.60384 0.60465 0.60536 Alpha virt. eigenvalues -- 0.61179 0.61921 0.62859 0.63768 0.63906 Alpha virt. eigenvalues -- 0.64089 0.64424 0.64795 0.64974 0.65252 Alpha virt. eigenvalues -- 0.65837 0.66136 0.66558 0.66876 0.66973 Alpha virt. eigenvalues -- 0.67698 0.68064 0.68190 0.68311 0.68508 Alpha virt. eigenvalues -- 0.69059 0.69138 0.69397 0.69658 0.70064 Alpha virt. eigenvalues -- 0.70251 0.71423 0.72219 0.72406 0.72872 Alpha virt. eigenvalues -- 0.73096 0.74199 0.74348 0.74503 0.74717 Alpha virt. eigenvalues -- 0.75491 0.76546 0.77065 0.77928 0.78259 Alpha virt. eigenvalues -- 0.78321 0.79094 0.80607 0.81158 0.81497 Alpha virt. eigenvalues -- 0.82959 0.83121 0.84152 0.84470 0.84874 Alpha virt. eigenvalues -- 0.85675 0.86139 0.86300 0.86642 0.87340 Alpha virt. eigenvalues -- 0.88202 0.88302 0.88425 0.88684 0.89224 Alpha virt. eigenvalues -- 0.89394 0.89652 0.89991 0.90271 0.90549 Alpha virt. eigenvalues -- 0.90820 0.91196 0.91473 0.91566 0.91661 Alpha virt. eigenvalues -- 0.91949 0.92169 0.92590 0.92670 0.92692 Alpha virt. eigenvalues -- 0.93019 0.93489 0.93720 0.94007 0.94237 Alpha virt. eigenvalues -- 0.94571 0.94761 0.94903 0.95111 0.95494 Alpha virt. eigenvalues -- 0.95990 0.96054 0.96425 0.96769 0.97097 Alpha virt. eigenvalues -- 0.97390 0.97843 0.97876 0.98196 0.98409 Alpha virt. eigenvalues -- 0.98626 0.99108 0.99230 0.99803 0.99942 Alpha virt. eigenvalues -- 1.00281 1.00367 1.00568 1.01258 1.01478 Alpha virt. eigenvalues -- 1.01572 1.01683 1.02181 1.02216 1.02460 Alpha virt. eigenvalues -- 1.02558 1.02915 1.03672 1.03918 1.04130 Alpha virt. eigenvalues -- 1.04672 1.04845 1.04961 1.05086 1.05765 Alpha virt. eigenvalues -- 1.06000 1.06317 1.06442 1.07125 1.07316 Alpha virt. eigenvalues -- 1.08604 1.09210 1.09734 1.09862 1.09966 Alpha virt. eigenvalues -- 1.11114 1.11316 1.12069 1.12509 1.12914 Alpha virt. eigenvalues -- 1.13371 1.14411 1.14701 1.14984 1.15452 Alpha virt. eigenvalues -- 1.16227 1.16608 1.16973 1.17689 1.18470 Alpha virt. eigenvalues -- 1.20216 1.20450 1.21088 1.21663 1.22108 Alpha virt. eigenvalues -- 1.23206 1.24202 1.24624 1.24955 1.25775 Alpha virt. eigenvalues -- 1.25848 1.26067 1.26389 1.26801 1.27239 Alpha virt. eigenvalues -- 1.27861 1.28249 1.28831 1.29501 1.30769 Alpha virt. eigenvalues -- 1.31675 1.31928 1.32289 1.32416 1.33337 Alpha virt. eigenvalues -- 1.33637 1.34227 1.34308 1.34986 1.35304 Alpha virt. eigenvalues -- 1.36165 1.36937 1.37142 1.37451 1.37602 Alpha virt. eigenvalues -- 1.38810 1.39103 1.39819 1.40761 1.41154 Alpha virt. eigenvalues -- 1.41738 1.42423 1.42533 1.44846 1.44959 Alpha virt. eigenvalues -- 1.46603 1.47088 1.47293 1.48365 1.48981 Alpha virt. eigenvalues -- 1.49604 1.50388 1.50775 1.51207 1.52867 Alpha virt. eigenvalues -- 1.53448 1.57084 1.59761 1.62649 1.63050 Alpha virt. eigenvalues -- 1.65763 1.66504 1.70199 1.70933 1.71369 Alpha virt. eigenvalues -- 1.71699 1.72200 1.73033 1.73687 1.75292 Alpha virt. eigenvalues -- 1.77880 1.78495 1.78675 1.79763 1.80407 Alpha virt. eigenvalues -- 1.80904 1.82634 1.83604 1.83803 1.84409 Alpha virt. eigenvalues -- 1.84882 1.85670 1.85848 1.86839 1.87467 Alpha virt. eigenvalues -- 1.88102 1.91391 1.91693 1.92978 1.94300 Alpha virt. eigenvalues -- 1.95814 1.96333 1.96545 1.97974 2.00443 Alpha virt. eigenvalues -- 2.01631 2.02505 2.04010 2.06691 2.08902 Alpha virt. eigenvalues -- 2.11080 2.12349 2.14173 2.16469 2.16900 Alpha virt. eigenvalues -- 2.17190 2.21806 2.24356 2.24504 2.25128 Alpha virt. eigenvalues -- 2.26270 2.27198 2.27941 2.28391 2.28612 Alpha virt. eigenvalues -- 2.29134 2.29674 2.30070 2.31243 2.31968 Alpha virt. eigenvalues -- 2.32895 2.32947 2.33067 2.34239 2.34582 Alpha virt. eigenvalues -- 2.35087 2.35352 2.36213 2.36606 2.36777 Alpha virt. eigenvalues -- 2.37098 2.38108 2.38284 2.38390 2.39729 Alpha virt. eigenvalues -- 2.40191 2.41918 2.42663 2.43166 2.43538 Alpha virt. eigenvalues -- 2.44218 2.44408 2.45312 2.45561 2.47195 Alpha virt. eigenvalues -- 2.47598 2.47776 2.47953 2.48328 2.48754 Alpha virt. eigenvalues -- 2.48782 2.49457 2.49523 2.49844 2.50755 Alpha virt. eigenvalues -- 2.51338 2.56139 2.57787 2.58703 2.59470 Alpha virt. eigenvalues -- 2.59975 2.60294 2.60604 2.62331 2.62909 Alpha virt. eigenvalues -- 2.63664 2.64994 2.67103 2.67773 2.67957 Alpha virt. eigenvalues -- 2.68090 2.69436 2.69696 2.71081 2.71762 Alpha virt. eigenvalues -- 2.74267 2.77816 2.79484 2.80337 2.82833 Alpha virt. eigenvalues -- 2.83951 2.87342 2.89017 2.89785 2.91844 Alpha virt. eigenvalues -- 2.93609 2.93959 2.94718 2.96615 2.97966 Alpha virt. eigenvalues -- 2.98734 2.99480 2.99827 3.04311 3.07851 Alpha virt. eigenvalues -- 3.08023 3.08754 3.12717 3.13830 3.14614 Alpha virt. eigenvalues -- 3.16886 3.17259 3.18984 3.20569 3.22325 Alpha virt. eigenvalues -- 3.22789 3.23113 3.23343 3.24837 3.25285 Alpha virt. eigenvalues -- 3.25762 3.26497 3.30451 3.31135 3.31426 Alpha virt. eigenvalues -- 3.32356 3.32636 3.35986 3.48807 3.50170 Alpha virt. eigenvalues -- 3.51596 3.52645 3.62937 3.63122 3.65736 Alpha virt. eigenvalues -- 3.65919 3.70339 3.71859 3.85527 3.85680 Alpha virt. eigenvalues -- 3.90935 3.91959 3.98544 3.98713 4.22835 Alpha virt. eigenvalues -- 4.23016 4.73304 4.73860 4.74706 4.75349 Alpha virt. eigenvalues -- 9.89724 9.92685 9.96562 9.96991 9.99343 Alpha virt. eigenvalues -- 10.00008 10.00945 10.01342 10.02052 10.03066 Alpha virt. eigenvalues -- 10.03580 10.04413 10.07456 10.08856 10.09950 Alpha virt. eigenvalues -- 10.14166 23.35387 23.36544 23.67026 23.70008 Alpha virt. eigenvalues -- 23.82715 23.85999 23.86668 23.88910 23.97021 Alpha virt. eigenvalues -- 23.97898 23.98445 23.99219 24.01939 24.02388 Alpha virt. eigenvalues -- 24.02847 24.03644 24.04547 24.04582 24.05261 Alpha virt. eigenvalues -- 24.05790 25.95674 25.96204 26.00702 26.02661 Alpha virt. eigenvalues -- 26.04179 26.05468 26.11622 26.13912 26.14725 Alpha virt. eigenvalues -- 26.17477 26.17952 26.21797 26.22670 26.23583 Alpha virt. eigenvalues -- 26.25210 26.27056 26.27558 26.29022 26.29992 Alpha virt. eigenvalues -- 26.31152 26.31853 26.35685 26.35980 26.37920 Alpha virt. eigenvalues -- 26.40784 26.41777 26.48142 26.49450 26.55209 Alpha virt. eigenvalues -- 26.56144 26.60402 26.62105 26.76063 26.78538 Alpha virt. eigenvalues -- 26.81143 26.86275 26.88869 26.91350 26.93646 Alpha virt. eigenvalues -- 26.95772 26.99113 27.03261 27.04734 27.08642 Alpha virt. eigenvalues -- 27.09368 27.12644 27.17769 27.18343 215.99597 Alpha virt. eigenvalues -- 216.03107 216.07181 216.07620 216.10657 216.11329 Alpha virt. eigenvalues -- 216.12238 216.12679 216.13608 216.14694 216.15552 Alpha virt. eigenvalues -- 216.16348 216.20669 216.21903 216.23342 216.28874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 29.183918 -1.566856 0.140560 -0.023009 -0.017838 -0.043169 2 Cl -1.566856 21.839575 -0.547185 -0.016613 -0.002368 0.003155 3 Cl 0.140560 -0.547185 18.298940 -0.215826 -0.051623 0.000330 4 Cl -0.023009 -0.016613 -0.215826 18.739993 -0.479873 0.045775 5 Cl -0.017838 -0.002368 -0.051623 -0.479873 21.616273 -0.566337 6 Cl -0.043169 0.003155 0.000330 0.045775 -0.566337 20.235020 7 Cl -0.118140 -0.009658 -0.001966 0.002356 -0.173112 -0.151917 8 Cl 0.377888 0.018763 0.011114 -0.006158 -0.070630 -0.113447 9 C -5.212437 0.867164 -0.334860 0.381578 -0.205017 -0.322401 10 C 3.440460 -4.258104 0.254065 0.408621 0.014435 -0.041419 11 C -2.642875 0.908160 -0.514765 -0.262652 -0.300134 -0.082129 12 C 0.639519 -0.621258 0.401086 -1.670431 -0.165664 -0.062852 13 C -1.515701 0.468124 -0.912695 1.000851 -0.585104 -1.048626 14 C -1.379783 0.038752 -0.031535 -0.602266 -2.751034 0.574105 15 C -1.263613 0.065633 -0.035047 -0.246723 1.790792 -1.247794 16 C -0.480504 -0.128481 -0.034978 0.161289 -1.522304 -0.065842 17 C -1.203595 0.284774 -0.048222 -0.052973 -0.144266 -0.511789 18 C -2.024499 -0.926933 -0.024982 -0.858405 0.161184 -0.108465 19 Cl -0.121982 -0.002868 -0.000987 -0.017976 0.141830 -0.049115 20 Cl 0.104770 -0.001682 0.000819 -0.000363 -0.095067 -0.405271 21 Cl -0.104761 0.000447 0.000008 0.000458 0.001173 0.070925 22 Cl 0.064169 0.025180 -0.000913 -0.000270 0.004102 0.001700 23 Cl -0.215364 0.011144 0.000212 0.000035 -0.000110 0.000508 24 Cl -0.060964 -0.061661 0.004810 0.000288 -0.001188 -0.000034 25 Cl -0.627327 0.036247 -0.063327 0.009195 0.032670 0.001490 26 Cl 0.279339 -0.565442 -0.073343 -0.234900 0.034037 -0.129152 27 C -0.208024 0.035319 -0.017887 0.046263 0.093267 0.019366 28 C 0.615222 -0.027318 0.007946 0.009113 0.013446 0.464991 29 C 0.245540 0.045405 -0.003048 0.006993 0.086508 -0.050387 30 C 0.603487 0.068904 -0.005455 0.004399 0.030582 0.026019 31 C -0.480720 0.197655 -0.011946 0.011529 -0.033219 0.071453 32 C -0.233742 0.048332 0.003662 -0.001751 -0.011217 0.001330 33 C 0.184044 0.045155 0.039161 0.020284 -0.030978 -0.006707 34 C -0.312606 -0.387614 0.120458 -0.031682 -0.007004 0.014864 35 C -0.250675 0.601093 0.005482 0.263480 -0.116208 0.103572 36 C 1.023851 0.073243 0.006455 -0.019414 0.048099 -0.021236 7 8 9 10 11 12 1 Cl -0.118140 0.377888 -5.212437 3.440460 -2.642875 0.639519 2 Cl -0.009658 0.018763 0.867164 -4.258104 0.908160 -0.621258 3 Cl -0.001966 0.011114 -0.334860 0.254065 -0.514765 0.401086 4 Cl 0.002356 -0.006158 0.381578 0.408621 -0.262652 -1.670431 5 Cl -0.173112 -0.070630 -0.205017 0.014435 -0.300134 -0.165664 6 Cl -0.151917 -0.113447 -0.322401 -0.041419 -0.082129 -0.062852 7 Cl 22.126802 -0.966652 0.383532 0.028488 -0.013195 -0.059598 8 Cl -0.966652 23.131454 -0.564277 -0.391826 0.199017 0.108252 9 C 0.383532 -0.564277 26.958119 1.397976 -4.306966 1.364590 10 C 0.028488 -0.391826 1.397976 31.528107 -13.555411 1.119330 11 C -0.013195 0.199017 -4.306966 -13.555411 32.107385 -0.198041 12 C -0.059598 0.108252 1.364590 1.119330 -0.198041 13.980517 13 C 0.575432 -1.698077 8.161337 3.140799 -4.935622 -0.179141 14 C -0.840993 0.080949 -6.351443 -4.340284 -2.893653 -3.205852 15 C -0.410894 -0.462479 -6.293243 -2.610020 -1.272054 -4.106313 16 C -2.611075 -0.394485 1.685863 0.717357 0.265348 0.930381 17 C 0.355193 -4.211953 0.316453 -2.505783 -1.548538 -1.440250 18 C -1.488113 1.616696 -10.996882 -8.168222 5.497454 0.021547 19 Cl 0.232203 -0.000972 -0.014761 -0.130165 -0.103107 -0.548155 20 Cl -0.647452 0.230964 0.070768 0.001718 0.046108 0.148950 21 Cl -0.395450 -0.031919 0.087310 0.009788 -0.005151 0.003926 22 Cl -0.103192 0.185921 -0.156401 -0.012505 -0.021408 -0.015350 23 Cl -0.001174 -0.020644 0.248635 -0.040187 0.016235 -0.002160 24 Cl 0.001181 -0.001653 0.013213 0.150144 0.039157 0.005879 25 Cl -0.002504 -0.005819 0.665969 -0.671845 0.146816 0.028536 26 Cl 0.128404 -0.123640 -0.242153 -0.361182 0.426738 -0.302281 27 C 0.028026 0.117788 0.524866 -0.012145 -0.806408 0.411606 28 C 1.129578 -0.203328 -0.000008 0.302839 0.161889 0.203181 29 C -1.268116 1.481301 -0.417400 -0.048304 -0.308431 -0.115019 30 C 0.133457 0.112380 -0.063291 0.011614 -0.550784 -0.060855 31 C 0.309687 -0.123643 -0.070897 -0.524501 -0.004624 0.385176 32 C 0.158208 -0.544106 0.486022 -0.045911 0.047505 -0.015559 33 C 0.065110 -0.156380 -0.508387 1.343585 1.179476 0.128724 34 C -0.008195 -0.122366 -0.646848 -0.471047 1.111830 -0.017928 35 C 0.046582 0.021695 -0.518606 -0.611893 -0.954675 0.470113 36 C 0.457743 -0.383494 0.210060 1.135228 -0.589092 -0.586500 13 14 15 16 17 18 1 Cl -1.515701 -1.379783 -1.263613 -0.480504 -1.203595 -2.024499 2 Cl 0.468124 0.038752 0.065633 -0.128481 0.284774 -0.926933 3 Cl -0.912695 -0.031535 -0.035047 -0.034978 -0.048222 -0.024982 4 Cl 1.000851 -0.602266 -0.246723 0.161289 -0.052973 -0.858405 5 Cl -0.585104 -2.751034 1.790792 -1.522304 -0.144266 0.161184 6 Cl -1.048626 0.574105 -1.247794 -0.065842 -0.511789 -0.108465 7 Cl 0.575432 -0.840993 -0.410894 -2.611075 0.355193 -1.488113 8 Cl -1.698077 0.080949 -0.462479 -0.394485 -4.211953 1.616696 9 C 8.161337 -6.351443 -6.293243 1.685863 0.316453 -10.996882 10 C 3.140799 -4.340284 -2.610020 0.717357 -2.505783 -8.168222 11 C -4.935622 -2.893653 -1.272054 0.265348 -1.548538 5.497454 12 C -0.179141 -3.205852 -4.106313 0.930381 -1.440250 0.021547 13 C 27.179839 -10.132172 -11.301730 5.547591 -0.165055 -7.468612 14 C -10.132172 24.186916 6.337599 -1.761692 2.182526 7.466922 15 C -11.301730 6.337599 30.766381 -8.891596 3.213444 2.198253 16 C 5.547591 -1.761692 -8.891596 17.738496 -4.113322 -0.331984 17 C -0.165055 2.182526 3.213444 -4.113322 17.987975 -1.911779 18 C -7.468612 7.466922 2.198253 -0.331984 -1.911779 23.479506 19 Cl -0.196218 0.148079 1.585184 -0.222725 0.137233 -0.393070 20 Cl 0.307513 0.157478 -1.235991 1.080034 0.071798 0.425519 21 Cl 0.063164 0.026568 -0.071450 0.480342 -0.039543 -0.001917 22 Cl -0.039748 0.032519 0.089528 0.033632 0.041014 0.074078 23 Cl 0.011056 0.005590 0.008243 0.007609 0.056123 -0.019853 24 Cl -0.014773 -0.008811 -0.005675 0.010778 -0.027647 -0.010642 25 Cl 0.239540 0.104256 0.074447 -0.045844 0.072378 0.143439 26 Cl -0.495303 0.560891 0.201224 0.750338 -0.284530 0.987532 27 C 0.100165 -0.063106 -1.084682 -0.826240 1.110026 -0.101837 28 C 0.499107 -0.721606 -0.622958 -0.796388 -0.806959 -0.447358 29 C -0.804593 0.266700 0.852780 -0.474272 -1.131616 1.309952 30 C -0.516095 0.173562 0.265572 -0.656137 -0.178608 0.138224 31 C 0.618732 -0.485606 -0.807856 0.335235 0.279462 0.320120 32 C 0.384493 -0.059190 -0.097952 0.152188 0.469334 -0.648565 33 C 0.100822 -0.630943 -0.358899 0.187040 -0.925787 -0.830710 34 C -0.582322 0.008080 -0.018978 0.272223 0.103465 1.026544 35 C -0.096452 0.109680 -0.302765 -0.211706 0.871644 0.165018 36 C 0.383464 -0.081576 1.203527 -0.318873 -0.431962 -2.207415 19 20 21 22 23 24 1 Cl -0.121982 0.104770 -0.104761 0.064169 -0.215364 -0.060964 2 Cl -0.002868 -0.001682 0.000447 0.025180 0.011144 -0.061661 3 Cl -0.000987 0.000819 0.000008 -0.000913 0.000212 0.004810 4 Cl -0.017976 -0.000363 0.000458 -0.000270 0.000035 0.000288 5 Cl 0.141830 -0.095067 0.001173 0.004102 -0.000110 -0.001188 6 Cl -0.049115 -0.405271 0.070925 0.001700 0.000508 -0.000034 7 Cl 0.232203 -0.647452 -0.395450 -0.103192 -0.001174 0.001181 8 Cl -0.000972 0.230964 -0.031919 0.185921 -0.020644 -0.001653 9 C -0.014761 0.070768 0.087310 -0.156401 0.248635 0.013213 10 C -0.130165 0.001718 0.009788 -0.012505 -0.040187 0.150144 11 C -0.103107 0.046108 -0.005151 -0.021408 0.016235 0.039157 12 C -0.548155 0.148950 0.003926 -0.015350 -0.002160 0.005879 13 C -0.196218 0.307513 0.063164 -0.039748 0.011056 -0.014773 14 C 0.148079 0.157478 0.026568 0.032519 0.005590 -0.008811 15 C 1.585184 -1.235991 -0.071450 0.089528 0.008243 -0.005675 16 C -0.222725 1.080034 0.480342 0.033632 0.007609 0.010778 17 C 0.137233 0.071798 -0.039543 0.041014 0.056123 -0.027647 18 C -0.393070 0.425519 -0.001917 0.074078 -0.019853 -0.010642 19 Cl 23.219842 -0.955106 -0.112974 -0.070902 -0.008574 0.012565 20 Cl -0.955106 22.135083 -0.163629 -0.158539 0.003090 -0.001923 21 Cl -0.112974 -0.163629 20.287359 -0.744887 0.055633 0.000335 22 Cl -0.070902 -0.158539 -0.744887 21.861743 -0.487936 -0.071759 23 Cl -0.008574 0.003090 0.055633 -0.487936 18.712853 -0.214925 24 Cl 0.012565 -0.001923 0.000335 -0.071759 -0.214925 18.526064 25 Cl 0.007810 -0.008798 0.003319 -0.000062 0.001167 -0.591663 26 Cl 0.371492 -0.128613 -0.044923 0.000387 -0.039819 0.151629 27 C -4.331393 0.411991 -0.527016 -0.187161 -0.058963 -0.029326 28 C -0.398830 -2.580667 0.005415 -1.448865 0.163437 -0.035101 29 C -0.349510 -0.529970 -1.303249 1.553427 -0.179104 -0.030827 30 C 0.058079 -0.780727 0.655525 -3.048514 -0.451397 -0.014417 31 C -1.736493 0.528794 -0.994640 -0.280068 1.015609 -1.046654 32 C 0.108529 -0.078029 -0.065056 -0.137602 -1.688947 0.339795 33 C 0.234131 -0.043255 -0.076436 -0.385207 -0.433912 -0.298223 34 C -0.474965 0.051521 -0.033299 0.098282 0.450700 -0.002060 35 C -0.561568 0.396377 -0.328300 -0.074280 0.294643 -0.394972 36 C 1.658385 -1.470935 -0.111064 0.120244 -0.815436 0.044638 25 26 27 28 29 30 1 Cl -0.627327 0.279339 -0.208024 0.615222 0.245540 0.603487 2 Cl 0.036247 -0.565442 0.035319 -0.027318 0.045405 0.068904 3 Cl -0.063327 -0.073343 -0.017887 0.007946 -0.003048 -0.005455 4 Cl 0.009195 -0.234900 0.046263 0.009113 0.006993 0.004399 5 Cl 0.032670 0.034037 0.093267 0.013446 0.086508 0.030582 6 Cl 0.001490 -0.129152 0.019366 0.464991 -0.050387 0.026019 7 Cl -0.002504 0.128404 0.028026 1.129578 -1.268116 0.133457 8 Cl -0.005819 -0.123640 0.117788 -0.203328 1.481301 0.112380 9 C 0.665969 -0.242153 0.524866 -0.000008 -0.417400 -0.063291 10 C -0.671845 -0.361182 -0.012145 0.302839 -0.048304 0.011614 11 C 0.146816 0.426738 -0.806408 0.161889 -0.308431 -0.550784 12 C 0.028536 -0.302281 0.411606 0.203181 -0.115019 -0.060855 13 C 0.239540 -0.495303 0.100165 0.499107 -0.804593 -0.516095 14 C 0.104256 0.560891 -0.063106 -0.721606 0.266700 0.173562 15 C 0.074447 0.201224 -1.084682 -0.622958 0.852780 0.265572 16 C -0.045844 0.750338 -0.826240 -0.796388 -0.474272 -0.656137 17 C 0.072378 -0.284530 1.110026 -0.806959 -1.131616 -0.178608 18 C 0.143439 0.987532 -0.101837 -0.447358 1.309952 0.138224 19 Cl 0.007810 0.371492 -4.331393 -0.398830 -0.349510 0.058079 20 Cl -0.008798 -0.128613 0.411991 -2.580667 -0.529970 -0.780727 21 Cl 0.003319 -0.044923 -0.527016 0.005415 -1.303249 0.655525 22 Cl -0.000062 0.000387 -0.187161 -1.448865 1.553427 -3.048514 23 Cl 0.001167 -0.039819 -0.058963 0.163437 -0.179104 -0.451397 24 Cl -0.591663 0.151629 -0.029326 -0.035101 -0.030827 -0.014417 25 Cl 21.924111 -1.746459 0.287130 -0.123000 0.074317 0.026270 26 Cl -1.746459 29.799338 -1.314520 -0.535257 -1.322181 -1.352278 27 C 0.287130 -1.314520 17.903768 -4.122263 2.959889 1.856627 28 C -0.123000 -0.535257 -4.122263 18.166174 -9.504326 -1.942895 29 C 0.074317 -1.322181 2.959889 -9.504326 31.363700 6.400029 30 C 0.026270 -1.352278 1.856627 -1.942895 6.400029 24.292326 31 C 0.585813 -1.740546 -0.113228 5.828838 -11.160048 -10.368245 32 C -0.542911 0.552604 -1.200446 0.860387 -3.806851 -2.847466 33 C 0.625785 -2.162752 -1.194771 0.219035 -1.235274 -3.031068 34 C -4.057548 3.159285 -2.423567 0.785406 -2.479588 -3.941387 35 C 1.002922 -5.854743 0.603076 1.732987 -6.326833 -6.225032 36 C -1.055276 -1.521298 -2.051979 -0.342217 2.130142 7.273414 31 32 33 34 35 36 1 Cl -0.480720 -0.233742 0.184044 -0.312606 -0.250675 1.023851 2 Cl 0.197655 0.048332 0.045155 -0.387614 0.601093 0.073243 3 Cl -0.011946 0.003662 0.039161 0.120458 0.005482 0.006455 4 Cl 0.011529 -0.001751 0.020284 -0.031682 0.263480 -0.019414 5 Cl -0.033219 -0.011217 -0.030978 -0.007004 -0.116208 0.048099 6 Cl 0.071453 0.001330 -0.006707 0.014864 0.103572 -0.021236 7 Cl 0.309687 0.158208 0.065110 -0.008195 0.046582 0.457743 8 Cl -0.123643 -0.544106 -0.156380 -0.122366 0.021695 -0.383494 9 C -0.070897 0.486022 -0.508387 -0.646848 -0.518606 0.210060 10 C -0.524501 -0.045911 1.343585 -0.471047 -0.611893 1.135228 11 C -0.004624 0.047505 1.179476 1.111830 -0.954675 -0.589092 12 C 0.385176 -0.015559 0.128724 -0.017928 0.470113 -0.586500 13 C 0.618732 0.384493 0.100822 -0.582322 -0.096452 0.383464 14 C -0.485606 -0.059190 -0.630943 0.008080 0.109680 -0.081576 15 C -0.807856 -0.097952 -0.358899 -0.018978 -0.302765 1.203527 16 C 0.335235 0.152188 0.187040 0.272223 -0.211706 -0.318873 17 C 0.279462 0.469334 -0.925787 0.103465 0.871644 -0.431962 18 C 0.320120 -0.648565 -0.830710 1.026544 0.165018 -2.207415 19 Cl -1.736493 0.108529 0.234131 -0.474965 -0.561568 1.658385 20 Cl 0.528794 -0.078029 -0.043255 0.051521 0.396377 -1.470935 21 Cl -0.994640 -0.065056 -0.076436 -0.033299 -0.328300 -0.111064 22 Cl -0.280068 -0.137602 -0.385207 0.098282 -0.074280 0.120244 23 Cl 1.015609 -1.688947 -0.433912 0.450700 0.294643 -0.815436 24 Cl -1.046654 0.339795 -0.298223 -0.002060 -0.394972 0.044638 25 Cl 0.585813 -0.542911 0.625785 -4.057548 1.002922 -1.055276 26 Cl -1.740546 0.552604 -2.162752 3.159285 -5.854743 -1.521298 27 C -0.113228 -1.200446 -1.194771 -2.423567 0.603076 -2.051979 28 C 5.828838 0.860387 0.219035 0.785406 1.732987 -0.342217 29 C -11.160048 -3.806851 -1.235274 -2.479588 -6.326833 2.130142 30 C -10.368245 -2.847466 -3.031068 -3.941387 -6.225032 7.273414 31 C 27.087649 -0.254570 -5.227873 3.608922 8.047741 -7.653785 32 C -0.254570 13.562576 -0.434070 1.121452 1.204160 0.128050 33 C -5.227873 -0.434070 32.157306 -13.654989 -4.265362 5.612006 34 C 3.608922 1.121452 -13.654989 30.855917 1.305894 -8.087469 35 C 8.047741 1.204160 -4.265362 1.305894 27.618862 -11.219179 36 C -7.653785 0.128050 5.612006 -8.087469 -11.219179 23.456449 Mulliken charges: 1 1 Cl 0.205416 2 Cl 0.441816 3 Cl 0.635483 4 Cl 0.628788 5 Cl 0.261897 6 Cl 0.393489 7 Cl 0.109414 8 Cl -0.096233 9 C -0.597177 10 C -0.203798 11 C -0.283404 12 C -0.978107 13 C -0.093991 14 C -0.119625 15 C 0.096102 16 C -0.467296 17 C 0.131335 18 C -0.061744 19 Cl -0.112944 20 Cl 0.112722 21 Cl 0.403969 22 Cl 0.259641 23 Cl 0.615982 24 Cl 0.624421 25 Cl 0.448756 26 Cl 0.172077 27 C 0.165790 28 C -0.509647 29 C 0.072264 30 C -0.095819 31 C -0.113256 32 C -0.914687 33 C -0.249684 34 C -0.333378 35 C -0.551773 36 C 0.003200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.205416 2 Cl 0.441816 3 Cl 0.635483 4 Cl 0.628788 5 Cl 0.261897 6 Cl 0.393489 7 Cl 0.109414 8 Cl -0.096233 9 C -0.597177 10 C -0.203798 11 C -0.283404 12 C -0.978107 13 C -0.093991 14 C -0.119625 15 C 0.096102 16 C -0.467296 17 C 0.131335 18 C -0.061744 19 Cl -0.112944 20 Cl 0.112722 21 Cl 0.403969 22 Cl 0.259641 23 Cl 0.615982 24 Cl 0.624421 25 Cl 0.448756 26 Cl 0.172077 27 C 0.165790 28 C -0.509647 29 C 0.072264 30 C -0.095819 31 C -0.113256 32 C -0.914687 33 C -0.249684 34 C -0.333378 35 C -0.551773 36 C 0.003200 Electronic spatial extent (au): = 23271.9649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= -0.0030 Z= 0.0087 Tot= 0.0110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -311.6567 YY= -311.4999 ZZ= -313.4561 XY= -0.0353 XZ= 1.0718 YZ= -0.2420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5475 YY= 0.7044 ZZ= -1.2519 XY= -0.0353 XZ= 1.0718 YZ= -0.2420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1740 YYY= 0.3003 ZZZ= -0.4856 XYY= -2.0787 XXY= 5.3992 XXZ= -1.9527 XZZ= -1.7211 YZZ= -7.4412 YYZ= 0.9643 XYZ= -3.8643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13093.1943 YYYY= -12174.8554 ZZZZ= -4277.9477 XXXY= 12.6677 XXXZ= 204.2601 YYYX= 80.5779 YYYZ= -50.4861 ZZZX= 159.3136 ZZZY= -35.5738 XXYY= -4245.8696 XXZZ= -2887.7169 YYZZ= -2799.0120 XXYZ= -13.4461 YYXZ= 74.8772 ZZXY= 0.9816 N-N= 8.504840264989D+03 E-N=-3.627700283206D+04 KE= 8.106920628741D+03 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 17 -0.008276116 -0.002196938 0.000431466 2 17 -0.000986436 -0.000362461 -0.004671710 3 17 0.002879304 0.000018845 -0.002006814 4 17 0.003956414 -0.001640308 0.001796803 5 17 0.003247070 0.002254158 0.000823985 6 17 0.000960825 0.001372769 0.004523619 7 17 -0.003572496 0.000216031 0.002395441 8 17 -0.004227510 0.002391995 -0.006770774 9 6 0.010679873 0.006012837 -0.000309197 10 6 -0.002394992 -0.001006588 0.007572171 11 6 -0.005634525 -0.001082950 0.006493247 12 6 -0.003231655 0.001356962 -0.005838738 13 6 -0.005250803 -0.000488211 -0.002166123 14 6 -0.007073426 -0.001369252 0.000832183 15 6 0.001657988 0.001855342 -0.007308690 16 6 0.002459377 0.002193699 -0.007915784 17 6 0.006089740 -0.004557987 0.006852174 18 6 0.005241022 0.000014572 0.003960896 19 17 0.007968918 -0.002534997 -0.000419220 20 17 0.001330577 0.000497025 0.004542335 21 17 -0.002898756 -0.000496134 0.001406685 22 17 -0.002890166 -0.002588759 -0.002021089 23 17 -0.003815700 0.001499481 -0.001077058 24 17 -0.000521945 0.000731092 -0.004614094 25 17 0.003267835 0.000479215 -0.001944981 26 17 0.004749465 0.001620470 0.006719168 27 6 -0.009311940 0.004340307 0.001113086 28 6 0.002727871 -0.002735006 -0.007889864 29 6 0.005273303 -0.002701090 -0.004819710 30 6 0.003267333 0.001068216 0.004906141 31 6 0.004552396 0.001175954 0.002745217 32 6 0.007867203 -0.001417813 -0.001771535 33 6 -0.002298249 0.000632412 0.008109320 34 6 -0.002506132 0.001482470 0.007672325 35 6 -0.007600452 -0.005964374 -0.007990977 36 6 -0.005685217 -0.000070980 -0.003359905 ------------------------------------------------------------------- Cartesian Forces: Max 0.010679873 RMS 0.004218582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012257336 RMS 0.003388625 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00721 0.01484 0.01614 0.01620 0.01667 Eigenvalues --- 0.01689 0.01715 0.01752 0.01856 0.01864 Eigenvalues --- 0.01923 0.01926 0.01982 0.02035 0.02048 Eigenvalues --- 0.02048 0.02057 0.02068 0.02092 0.02100 Eigenvalues --- 0.02104 0.02125 0.02192 0.02193 0.02209 Eigenvalues --- 0.02210 0.02335 0.03069 0.03440 0.03818 Eigenvalues --- 0.04042 0.05131 0.05649 0.06535 0.08037 Eigenvalues --- 0.09023 0.15032 0.16088 0.17402 0.20158 Eigenvalues --- 0.20602 0.22461 0.22567 0.23262 0.23784 Eigenvalues --- 0.24220 0.24404 0.24434 0.24516 0.24613 Eigenvalues --- 0.24626 0.24671 0.24861 0.24874 0.24960 Eigenvalues --- 0.24969 0.24987 0.24991 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.24999 0.31894 Eigenvalues --- 0.33500 0.33520 0.33559 0.33681 0.33681 Eigenvalues --- 0.33721 0.33721 0.34284 0.34372 0.34372 Eigenvalues --- 0.34377 0.34377 0.34532 0.34532 0.34598 Eigenvalues --- 0.34598 0.34766 0.36281 0.36754 0.38009 Eigenvalues --- 0.38380 0.38525 0.38767 0.39822 0.39902 Eigenvalues --- 0.40803 0.41734 0.41930 0.42133 0.45806 Eigenvalues --- 0.46288 0.46807 0.46852 0.47875 0.48186 Eigenvalues --- 0.48262 0.48299 RFO step: Lambda=-1.82666554D-02 EMin= 7.20932711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.23933979 RMS(Int)= 0.00703815 Iteration 2 RMS(Cart)= 0.01686642 RMS(Int)= 0.00065761 Iteration 3 RMS(Cart)= 0.00011423 RMS(Int)= 0.00065513 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00065513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25147 0.00357 0.00000 0.00953 0.00943 3.26090 R2 6.34176 -0.00474 0.00000 -0.09641 -0.09593 6.24583 R3 6.52926 0.00133 0.00000 0.00041 0.00015 6.52941 R4 3.23441 0.00466 0.00000 0.01283 0.01283 3.24724 R5 3.23699 0.00337 0.00000 0.00932 0.00932 3.24631 R6 3.24804 0.00464 0.00000 0.01304 0.01304 3.26108 R7 3.24872 0.00385 0.00000 0.01084 0.01084 3.25955 R8 3.23332 0.00477 0.00000 0.01309 0.01309 3.24642 R9 3.23707 0.00425 0.00000 0.01175 0.01175 3.24881 R10 3.25081 0.00524 0.00000 0.01480 0.01480 3.26561 R11 2.61538 -0.00682 0.00000 -0.01486 -0.01463 2.60075 R12 2.71209 -0.00449 0.00000 -0.01313 -0.01358 2.69851 R13 2.68049 0.00009 0.00000 0.00016 0.00026 2.68075 R14 2.60699 -0.00173 0.00000 -0.00220 -0.00244 2.60455 R15 2.70754 0.00173 0.00000 0.00561 0.00557 2.71311 R16 6.53428 0.00109 0.00000 -0.00486 -0.00517 6.52911 R17 2.70817 -0.00060 0.00000 0.00040 0.00024 2.70840 R18 2.71768 -0.00885 0.00000 -0.02120 -0.02086 2.69682 R19 6.23776 -0.00478 0.00000 -0.09413 -0.09364 6.14411 R20 2.60854 -0.00179 0.00000 -0.00222 -0.00266 2.60589 R21 2.67716 0.00235 0.00000 0.00500 0.00472 2.68188 R22 2.61526 -0.00494 0.00000 -0.01139 -0.01126 2.60400 R23 2.71510 -0.00575 0.00000 -0.01536 -0.01494 2.70016 R24 3.25147 0.00542 0.00000 0.01534 0.01534 3.26681 R25 3.23441 0.00460 0.00000 0.01264 0.01264 3.24706 R26 3.23699 0.00319 0.00000 0.00881 0.00881 3.24580 R27 3.24804 0.00412 0.00000 0.01159 0.01159 3.25963 R28 3.24872 0.00418 0.00000 0.01178 0.01178 3.26050 R29 3.23332 0.00468 0.00000 0.01284 0.01284 3.24617 R30 3.23707 0.00371 0.00000 0.01026 0.01026 3.24733 R31 3.25081 0.00341 0.00000 0.01001 0.00997 3.26078 R32 2.61538 -0.00592 0.00000 -0.01343 -0.01334 2.60203 R33 2.71209 -0.00479 0.00000 -0.01293 -0.01254 2.69954 R34 2.68049 0.00128 0.00000 0.00246 0.00216 2.68265 R35 2.60699 -0.00093 0.00000 -0.00059 -0.00100 2.60599 R36 2.70754 -0.00042 0.00000 0.00093 0.00081 2.70835 R37 2.70817 0.00148 0.00000 0.00460 0.00452 2.71268 R38 2.71768 -0.00888 0.00000 -0.02108 -0.02072 2.69696 R39 2.60854 -0.00217 0.00000 -0.00276 -0.00297 2.60557 R40 2.67716 0.00094 0.00000 0.00274 0.00290 2.68005 R41 2.61526 -0.00686 0.00000 -0.01462 -0.01436 2.60090 R42 2.71510 -0.00578 0.00000 -0.01630 -0.01674 2.69836 A1 1.85239 -0.00549 0.00000 -0.04297 -0.04251 1.80988 A2 2.11917 -0.00505 0.00000 -0.02519 -0.02524 2.09393 A3 2.02724 0.01170 0.00000 0.04794 0.04810 2.07533 A4 2.12643 -0.01201 0.00000 -0.04449 -0.04537 2.08106 A5 2.11032 0.00081 0.00000 0.00300 0.00320 2.11352 A6 2.11242 0.00015 0.00000 0.00122 0.00111 2.11353 A7 2.07124 0.00254 0.00000 0.01020 0.01007 2.08131 A8 2.09936 -0.00271 0.00000 -0.01169 -0.01158 2.08778 A9 2.08190 -0.00108 0.00000 -0.00492 -0.00485 2.07705 A10 2.11163 -0.00083 0.00000 -0.00407 -0.00400 2.10763 A11 2.08931 0.00191 0.00000 0.00942 0.00915 2.09846 A12 2.04694 -0.00013 0.00000 0.00013 0.00040 2.04734 A13 2.11878 0.00185 0.00000 0.00762 0.00726 2.12604 A14 2.12591 -0.00178 0.00000 0.00419 0.00444 2.13036 A15 2.11040 -0.00172 0.00000 -0.00567 -0.00570 2.10471 A16 1.46501 0.00321 0.00000 0.01210 0.01115 1.47616 A17 2.15702 0.00481 0.00000 0.02215 0.02177 2.17879 A18 2.06315 -0.00254 0.00000 -0.01024 -0.00999 2.05316 A19 2.06301 -0.00226 0.00000 -0.01183 -0.01204 2.05096 A20 1.71068 -0.00500 0.00000 -0.03826 -0.03821 1.67247 A21 1.53718 0.00159 0.00000 -0.01792 -0.01799 1.51918 A22 2.12513 -0.00053 0.00000 -0.00726 -0.00792 2.11722 A23 2.04519 0.00102 0.00000 -0.00164 -0.00240 2.04279 A24 2.10667 -0.00074 0.00000 0.00250 0.00223 2.10890 A25 2.11273 -0.00143 0.00000 -0.00729 -0.00744 2.10529 A26 2.07897 0.00096 0.00000 0.00162 0.00149 2.08046 A27 2.09142 0.00047 0.00000 0.00545 0.00554 2.09696 A28 2.07554 0.00121 0.00000 0.00544 0.00504 2.08058 A29 2.10808 0.00077 0.00000 0.00379 0.00344 2.11152 A30 2.09952 -0.00199 0.00000 -0.00945 -0.00899 2.09054 A31 2.02717 0.00822 0.00000 0.04022 0.03734 2.06451 A32 2.12756 -0.00654 0.00000 -0.01616 -0.01934 2.10822 A33 2.10853 -0.00074 0.00000 -0.00015 -0.00128 2.10725 A34 2.05033 0.00425 0.00000 0.01379 0.01342 2.06375 A35 2.18197 -0.00946 0.00000 -0.03333 -0.03449 2.14747 A36 2.05088 0.00522 0.00000 0.01977 0.02037 2.07125 A37 2.10960 -0.00495 0.00000 -0.02263 -0.02268 2.08693 A38 1.85006 -0.00552 0.00000 -0.04141 -0.04094 1.80912 A39 2.02724 0.00760 0.00000 0.03745 0.03478 2.06201 A40 2.12643 -0.00573 0.00000 -0.01338 -0.01631 2.11012 A41 2.11032 -0.00099 0.00000 -0.00162 -0.00259 2.10773 A42 2.11242 -0.00119 0.00000 -0.00325 -0.00353 2.10889 A43 2.07124 0.00285 0.00000 0.01179 0.01147 2.08271 A44 2.09936 -0.00167 0.00000 -0.00882 -0.00834 2.09103 A45 2.08190 0.00028 0.00000 -0.00059 -0.00066 2.08124 A46 2.11163 -0.00126 0.00000 -0.00634 -0.00642 2.10521 A47 2.08931 0.00097 0.00000 0.00678 0.00690 2.09621 A48 2.04694 0.00106 0.00000 -0.00140 -0.00207 2.04487 A49 2.11878 0.00019 0.00000 -0.00451 -0.00511 2.11367 A50 2.11040 -0.00149 0.00000 -0.00040 -0.00057 2.10983 A51 1.74705 -0.00494 0.00000 -0.03927 -0.03932 1.70773 A52 1.53396 0.00140 0.00000 -0.01757 -0.01763 1.51633 A53 2.15702 0.00491 0.00000 0.02241 0.02209 2.17911 A54 2.06315 -0.00217 0.00000 -0.01174 -0.01196 2.05119 A55 2.06301 -0.00274 0.00000 -0.01074 -0.01049 2.05252 A56 2.14062 -0.00175 0.00000 0.00526 0.00533 2.14595 A57 1.40355 0.00371 0.00000 0.01753 0.01659 1.42013 A58 2.12513 0.00080 0.00000 0.00198 0.00165 2.12679 A59 2.04519 0.00021 0.00000 0.00334 0.00363 2.04882 A60 2.10667 -0.00104 0.00000 -0.00365 -0.00371 2.10297 A61 2.11273 -0.00088 0.00000 -0.00473 -0.00461 2.10811 A62 2.07897 -0.00017 0.00000 -0.00205 -0.00194 2.07703 A63 2.09142 0.00105 0.00000 0.00686 0.00661 2.09803 A64 2.07554 0.00178 0.00000 0.00706 0.00696 2.08250 A65 2.10808 0.00090 0.00000 0.00375 0.00367 2.11174 A66 2.09952 -0.00269 0.00000 -0.01094 -0.01085 2.08867 A67 2.02717 0.01160 0.00000 0.04859 0.04880 2.07597 A68 2.12756 -0.01226 0.00000 -0.04545 -0.04632 2.08124 A69 2.10853 0.00114 0.00000 0.00345 0.00359 2.11213 A70 2.05033 0.00522 0.00000 0.01975 0.02037 2.07069 A71 2.18197 -0.00945 0.00000 -0.03387 -0.03499 2.14698 A72 2.05088 0.00422 0.00000 0.01390 0.01359 2.06447 D1 -2.03611 -0.00329 0.00000 -0.10419 -0.10462 -2.14073 D2 0.89788 -0.00038 0.00000 -0.06881 -0.06934 0.82854 D3 -1.67537 -0.00414 0.00000 -0.12132 -0.12187 -1.79724 D4 1.25862 -0.00122 0.00000 -0.08594 -0.08660 1.17203 D5 -1.82184 0.00530 0.00000 0.06843 0.06711 -1.75474 D6 0.24267 0.00308 0.00000 0.05116 0.05102 0.29369 D7 -3.02822 0.00229 0.00000 0.07622 0.07573 -2.95249 D8 1.22631 -0.00007 0.00000 0.06050 0.05999 1.28630 D9 -0.16148 0.00071 0.00000 0.01035 0.01118 -0.15030 D10 2.99968 0.00201 0.00000 0.02647 0.02775 3.02744 D11 -3.09753 -0.00052 0.00000 -0.01853 -0.01872 -3.11625 D12 0.06364 0.00078 0.00000 -0.00241 -0.00215 0.06149 D13 -2.75566 -0.00437 0.00000 -0.03575 -0.03499 -2.79065 D14 0.39202 -0.00515 0.00000 -0.08391 -0.08232 0.30970 D15 0.16858 -0.00016 0.00000 0.00614 0.00616 0.17474 D16 -2.96693 -0.00094 0.00000 -0.04202 -0.04118 -3.00810 D17 -0.15744 0.00135 0.00000 0.03582 0.03613 -0.12131 D18 3.01227 0.00116 0.00000 0.01815 0.01850 3.03076 D19 2.96504 0.00006 0.00000 0.01998 0.01977 2.98481 D20 -0.14844 -0.00014 0.00000 0.00231 0.00214 -0.14630 D21 -0.10317 -0.00030 0.00000 -0.00240 -0.00225 -0.10542 D22 -3.11905 -0.00034 0.00000 -0.02141 -0.02150 -3.14055 D23 2.03994 -0.00061 0.00000 0.00902 0.00906 2.04900 D24 3.00982 -0.00010 0.00000 0.01556 0.01569 3.02551 D25 -0.00606 -0.00015 0.00000 -0.00345 -0.00357 -0.00963 D26 -1.13026 -0.00041 0.00000 0.02698 0.02700 -1.10326 D27 0.36655 0.00160 0.00000 0.01372 0.01388 0.38043 D28 -2.77172 -0.00008 0.00000 -0.01492 -0.01497 -2.78669 D29 -2.90596 0.00149 0.00000 0.03292 0.03346 -2.87250 D30 0.23895 -0.00019 0.00000 0.00429 0.00462 0.24357 D31 -3.02432 0.00114 0.00000 0.06879 0.06831 -2.95601 D32 1.19137 -0.00040 0.00000 0.05989 0.05952 1.25089 D33 0.38675 -0.00040 0.00000 0.00066 0.00007 0.38682 D34 -2.87758 -0.00271 0.00000 -0.06263 -0.06334 -2.94092 D35 -2.75816 0.00128 0.00000 0.02929 0.02888 -2.72928 D36 0.26069 -0.00103 0.00000 -0.03399 -0.03453 0.22617 D37 -1.15037 0.00003 0.00000 -0.01387 -0.01344 -1.16381 D38 1.86848 -0.00228 0.00000 -0.07715 -0.07685 1.79163 D39 -0.31400 -0.00004 0.00000 -0.00671 -0.00702 -0.32102 D40 2.82197 0.00062 0.00000 0.03757 0.03801 2.85998 D41 2.83073 -0.00164 0.00000 -0.03385 -0.03378 2.79696 D42 -0.31648 -0.00098 0.00000 0.01043 0.01125 -0.30523 D43 1.11921 0.00327 0.00000 0.01971 0.01915 1.13836 D44 -2.02801 0.00394 0.00000 0.06399 0.06418 -1.96383 D45 -1.84034 0.00532 0.00000 0.06865 0.06733 -1.77301 D46 0.22289 0.00307 0.00000 0.05273 0.05252 0.27542 D47 -0.12837 -0.00084 0.00000 -0.02004 -0.02005 -0.14842 D48 3.00094 -0.00148 0.00000 -0.04073 -0.04120 2.95974 D49 3.13051 0.00146 0.00000 0.04083 0.04114 -3.11153 D50 -0.02337 0.00083 0.00000 0.02015 0.01999 -0.00337 D51 -0.15744 0.00055 0.00000 0.01793 0.01822 -0.13922 D52 2.97395 -0.00039 0.00000 -0.00692 -0.00689 2.96705 D53 2.99620 0.00119 0.00000 0.03828 0.03913 3.03533 D54 -0.15560 0.00025 0.00000 0.01343 0.01402 -0.14158 D55 -0.12905 0.00198 0.00000 0.06273 0.06422 -0.06483 D56 -3.06148 -0.00217 0.00000 -0.05933 -0.05970 -3.12118 D57 3.02294 0.00293 0.00000 0.08804 0.08978 3.11272 D58 0.09051 -0.00122 0.00000 -0.03402 -0.03414 0.05637 D59 0.36208 -0.00349 0.00000 -0.06455 -0.06341 0.29866 D60 -2.77343 -0.00426 0.00000 -0.11271 -0.11091 -2.88434 D61 -3.00086 0.00274 0.00000 0.07155 0.07055 -2.93031 D62 0.14682 0.00196 0.00000 0.02340 0.02305 0.16987 D63 -1.60287 -0.00449 0.00000 -0.12725 -0.12780 -1.73067 D64 1.32709 -0.00167 0.00000 -0.09168 -0.09232 1.23477 D65 -1.97127 -0.00357 0.00000 -0.11011 -0.11051 -2.08178 D66 0.95869 -0.00076 0.00000 -0.07453 -0.07502 0.88367 D67 -0.16148 0.00266 0.00000 0.07708 0.07839 -0.08309 D68 2.99968 0.00327 0.00000 0.09340 0.09482 3.09450 D69 -3.09753 -0.00138 0.00000 -0.04010 -0.04035 -3.13788 D70 0.06364 -0.00077 0.00000 -0.02378 -0.02393 0.03971 D71 -2.75566 -0.00421 0.00000 -0.11318 -0.11165 -2.86730 D72 0.39202 -0.00352 0.00000 -0.06875 -0.06783 0.32419 D73 0.16858 0.00168 0.00000 0.01684 0.01650 0.18508 D74 -2.96693 0.00237 0.00000 0.06126 0.06032 -2.90660 D75 -0.15744 0.00059 0.00000 0.01854 0.01885 -0.13859 D76 3.01227 0.00074 0.00000 0.02480 0.02556 3.03783 D77 2.96504 -0.00005 0.00000 0.00243 0.00251 2.96755 D78 -0.14844 0.00010 0.00000 0.00870 0.00922 -0.13922 D79 -0.10317 -0.00141 0.00000 -0.03381 -0.03374 -0.13691 D80 -3.11905 0.00072 0.00000 0.02237 0.02270 -3.09635 D81 3.00982 -0.00154 0.00000 -0.04008 -0.04044 2.96938 D82 -0.00606 0.00059 0.00000 0.01610 0.01600 0.00993 D83 -1.14781 -0.00010 0.00000 -0.01257 -0.01204 -1.15985 D84 0.36655 -0.00021 0.00000 0.00528 0.00472 0.37128 D85 -2.77172 0.00144 0.00000 0.03159 0.03123 -2.74049 D86 1.86286 -0.00226 0.00000 -0.07084 -0.07048 1.79239 D87 -2.90596 -0.00237 0.00000 -0.05299 -0.05371 -2.95967 D88 0.23895 -0.00072 0.00000 -0.02667 -0.02720 0.21175 D89 0.38675 0.00165 0.00000 0.01321 0.01344 0.40019 D90 -2.87758 0.00137 0.00000 0.02985 0.03036 -2.84722 D91 -2.75816 0.00000 0.00000 -0.01311 -0.01309 -2.77125 D92 0.26069 -0.00028 0.00000 0.00353 0.00383 0.26453 D93 -2.06511 0.00396 0.00000 0.06313 0.06334 -2.00178 D94 1.07086 0.00326 0.00000 0.02194 0.02144 1.09230 D95 -0.31400 -0.00104 0.00000 0.00833 0.00910 -0.30490 D96 2.82197 -0.00173 0.00000 -0.03286 -0.03280 2.78917 D97 2.83073 0.00051 0.00000 0.03314 0.03358 2.86431 D98 -0.31648 -0.00018 0.00000 -0.00805 -0.00832 -0.32480 D99 1.99911 -0.00027 0.00000 0.01841 0.01844 2.01754 D100 -1.15481 -0.00036 0.00000 0.02667 0.02664 -1.12816 D101 -0.12834 -0.00016 0.00000 0.00329 0.00346 -0.12488 D102 3.00094 -0.00025 0.00000 0.01155 0.01166 3.01260 D103 3.13055 0.00006 0.00000 -0.01254 -0.01263 3.11792 D104 -0.02337 -0.00003 0.00000 -0.00428 -0.00442 -0.02779 D105 -0.15751 0.00103 0.00000 0.02869 0.02900 -0.12851 D106 2.97392 -0.00019 0.00000 0.01476 0.01456 2.98847 D107 2.99617 0.00112 0.00000 0.02061 0.02096 3.01712 D108 -0.15560 -0.00009 0.00000 0.00668 0.00652 -0.14908 D109 -0.12902 0.00032 0.00000 0.00573 0.00660 -0.12242 D110 -3.06145 -0.00070 0.00000 -0.02298 -0.02319 -3.08464 D111 3.02294 0.00155 0.00000 0.01991 0.02126 3.04420 D112 0.09051 0.00053 0.00000 -0.00880 -0.00853 0.08198 D113 0.36208 -0.00464 0.00000 -0.07565 -0.07413 0.28795 D114 -2.77343 -0.00394 0.00000 -0.03123 -0.03048 -2.80391 D115 -3.00086 -0.00056 0.00000 -0.03348 -0.03268 -3.03355 D116 0.14682 0.00014 0.00000 0.01094 0.01097 0.15778 Item Value Threshold Converged? Maximum Force 0.012257 0.000450 NO RMS Force 0.003389 0.000300 NO Maximum Displacement 1.234923 0.001800 NO RMS Displacement 0.249240 0.001200 NO Predicted change in Energy=-1.200979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.961405 -1.169570 -2.162687 2 17 0 1.610783 -1.969459 -3.709551 3 17 0 4.154388 -2.812846 -2.157894 4 17 0 4.244545 -2.701647 0.891810 5 17 0 3.139842 -0.636870 2.899004 6 17 0 0.543776 -0.436194 4.481706 7 17 0 -2.171988 -1.191583 3.183821 8 17 0 -2.317739 -1.914237 0.189453 9 6 0 0.430493 -1.706527 -1.295523 10 6 0 1.589947 -1.962686 -1.991324 11 6 0 2.779844 -2.269395 -1.282467 12 6 0 2.822475 -2.143267 0.089356 13 6 0 1.671151 -1.689948 0.817531 14 6 0 1.690322 -1.226890 2.173755 15 6 0 0.516528 -1.033250 2.871097 16 6 0 -0.732918 -1.288149 2.248195 17 6 0 -0.781042 -1.567050 0.899598 18 6 0 0.419658 -1.670598 0.131974 19 17 0 1.261762 1.958052 1.998047 20 17 0 -1.142309 1.158393 3.742228 21 17 0 -3.855731 0.404409 2.428985 22 17 0 -4.257787 0.667757 -0.581703 23 17 0 -3.375051 2.742218 -2.685573 24 17 0 -0.946792 2.774752 -4.544082 25 17 0 1.848836 1.913936 -3.521920 26 17 0 2.262620 1.209484 -0.529529 27 6 0 -0.244301 1.585819 1.235357 28 6 0 -1.321577 1.283651 2.037933 29 6 0 -2.588999 1.028867 1.451438 30 6 0 -2.782788 1.243018 0.102990 31 6 0 -1.713704 1.711645 -0.728581 32 6 0 -1.865377 2.164329 -2.082354 33 6 0 -0.769394 2.267026 -2.912648 34 6 0 0.526199 1.957685 -2.425716 35 6 0 0.711616 1.726123 -1.081731 36 6 0 -0.395887 1.694044 -0.180986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.106246 0.000000 3 Cl 5.373242 3.096590 0.000000 4 Cl 6.227289 5.352133 3.053061 0.000000 5 Cl 6.536414 6.912800 5.597891 3.084234 0.000000 6 Cl 6.852107 8.401554 7.922707 5.631636 3.047093 7 Cl 5.481893 7.901458 8.437147 6.978933 5.348305 8 Cl 2.815445 5.535212 6.943052 6.646570 6.225634 9 C 1.725595 2.699953 3.979324 4.507957 5.106740 10 C 2.677275 1.718367 2.706820 3.988159 5.298610 11 C 3.997668 2.710610 1.717871 2.657004 4.503269 12 C 4.509716 3.991254 2.696750 1.725689 3.203759 13 C 4.010343 4.536105 4.034913 2.766118 2.756547 14 C 5.083274 5.930516 5.229728 3.215952 1.724882 15 C 5.248034 6.736380 6.456914 4.538638 2.653237 16 C 4.418388 6.438312 6.754561 5.349102 3.980701 17 C 3.093237 5.208361 5.937907 5.152077 4.498465 18 C 2.724672 4.033040 4.527298 4.033630 4.015525 19 Cl 5.660053 6.937135 6.957054 5.642123 3.327541 20 Cl 6.349816 8.537680 8.867761 7.214083 4.719196 21 Cl 5.651370 8.555679 9.775081 8.810503 7.088245 22 Cl 4.091627 7.153912 9.239246 9.263572 8.279026 23 Cl 4.626141 6.935919 9.371747 10.024549 9.222232 24 Cl 4.607487 5.453913 7.933296 9.299992 9.150916 25 Cl 4.387822 3.895206 5.433103 6.820854 7.028625 26 Cl 4.326828 4.543469 4.733867 4.609249 3.991664 27 C 4.433183 6.366589 7.085963 6.216922 4.377269 28 C 4.877831 7.225997 8.023244 6.941031 4.932960 29 C 4.532558 7.298214 8.559165 7.805590 6.139197 30 C 3.777739 6.645220 8.347816 8.097285 6.813898 31 C 3.305150 5.786962 7.546421 7.589700 6.498600 32 C 3.455214 5.640892 7.811245 8.357902 7.596898 33 C 3.522713 4.924236 7.114660 8.018803 7.582219 34 C 3.473022 4.271652 5.999454 6.822129 6.474217 35 C 3.514613 4.622906 5.797676 5.998466 5.227453 36 C 3.528064 5.467975 6.702628 6.481250 5.236494 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.103304 0.000000 8 Cl 5.366220 3.083782 0.000000 9 C 5.916330 5.206016 3.130667 0.000000 10 C 6.732368 6.444291 4.475282 1.376260 0.000000 11 C 6.448746 6.755002 5.317710 2.415873 1.418592 12 C 5.234435 5.951981 5.146288 2.798252 2.425070 13 C 4.033491 4.540640 4.044259 2.450409 2.823234 14 C 2.695628 3.992358 4.524870 3.721976 4.230763 15 C 1.717929 2.711270 4.000053 4.221544 5.065493 16 C 2.710045 1.719198 2.672464 3.753200 4.881007 17 C 3.983149 2.700626 1.728086 2.511141 3.759728 18 C 4.523199 4.032352 2.748820 1.427991 2.441984 19 Cl 3.523702 4.808004 5.574806 4.996774 5.603122 20 Cl 2.435655 2.625728 4.841994 6.005032 7.076721 21 Cl 4.927062 2.439664 3.571700 6.058030 7.402546 22 Cl 7.064830 4.689016 3.320415 5.303464 6.565231 23 Cl 8.765238 7.167422 5.573711 6.017120 6.875268 24 Cl 9.695196 8.772310 6.802387 5.703675 5.949365 25 Cl 8.443005 8.412981 6.766798 4.480658 4.175877 26 Cl 5.547536 6.262575 5.590550 3.527967 3.556964 27 C 3.904917 3.902109 4.200411 4.207165 5.134961 28 C 3.522702 2.857105 3.825664 4.808622 5.937221 29 C 4.598174 2.847007 3.213727 4.913807 6.185919 30 C 5.749689 3.973900 3.192491 4.580483 5.812358 31 C 6.070956 4.893429 3.788755 4.074666 5.099936 32 C 7.460135 6.252101 4.690462 4.568769 5.383290 33 C 7.981747 7.148160 5.431700 4.454654 4.930091 34 C 7.310503 6.976032 5.469815 3.835746 4.085287 35 C 5.971232 5.918033 4.903582 3.450771 3.899505 36 C 5.211677 4.775281 4.104928 3.672735 4.537900 11 12 13 14 15 11 C 0.000000 12 C 1.378269 0.000000 13 C 2.444372 1.435718 0.000000 14 C 3.770855 2.542879 1.433224 0.000000 15 C 4.889044 3.779896 2.445718 1.378976 0.000000 16 C 5.076211 4.246485 2.826268 2.425157 1.419189 17 C 4.234928 3.738162 2.456642 2.801218 2.419801 18 C 2.815969 2.449237 1.427094 2.445471 2.813964 19 Cl 5.562163 4.785368 3.856050 3.218446 3.203978 20 Cl 7.237443 6.321705 4.958069 4.021627 2.883385 21 Cl 8.059464 7.520835 6.126136 5.786621 4.623741 22 Cl 7.658080 7.647371 6.532146 6.823652 6.132645 23 Cl 8.060255 8.365258 7.574958 8.063801 7.763706 24 Cl 7.068902 7.737121 7.452119 8.252081 8.463278 25 Cl 4.835513 5.518169 5.643615 6.506199 7.164609 26 Cl 3.596809 3.455054 3.251324 3.683909 4.432036 27 C 5.508863 4.962310 3.817614 3.540436 3.180256 28 C 6.361671 5.719606 4.391821 3.923366 3.072592 29 C 6.868569 6.418859 5.093394 4.891091 3.988992 30 C 6.723051 6.548747 5.380560 5.513367 4.871272 31 C 6.028885 6.008851 5.041680 5.352189 5.046391 32 C 6.471152 6.726639 5.980954 6.500602 6.358826 33 C 5.986126 6.431504 5.960549 6.642978 6.782119 34 C 4.924850 5.330693 5.013461 5.714178 6.082928 35 C 4.503557 4.560631 4.024605 4.502926 4.824629 36 C 5.196862 5.015566 4.089142 4.292892 4.193548 16 17 18 19 20 16 C 0.000000 17 C 1.377975 0.000000 18 C 2.439896 1.428864 0.000000 19 Cl 3.818265 4.219714 4.166350 0.000000 20 Cl 2.895739 3.954630 4.845294 3.075902 0.000000 21 Cl 3.556599 3.959721 5.278340 5.365468 3.107372 22 Cl 4.925301 4.390486 5.277853 6.227791 5.351944 23 Cl 6.896868 6.176741 6.466169 6.637111 6.986434 24 Cl 7.917572 6.965083 6.594985 6.952997 8.444749 25 Cl 7.086116 6.211550 5.314356 5.551274 7.892125 26 Cl 4.788232 4.360668 3.482666 2.819701 5.462971 27 C 3.086143 3.215806 3.501792 1.728721 2.696945 28 C 2.646675 3.116807 3.923286 2.670214 1.718268 29 C 3.073828 3.211233 4.252072 3.998815 2.712455 30 C 3.900087 3.540911 4.329626 4.523372 3.992791 31 C 4.338421 3.777654 4.090399 4.043341 4.541003 32 C 5.652940 4.898062 4.983102 5.145019 5.954871 33 C 6.266970 5.406802 5.117466 5.323156 6.756886 34 C 5.828059 5.019000 4.440447 4.484499 6.439435 35 C 4.718148 4.122946 3.618844 3.137114 5.199032 36 C 3.861086 3.456985 3.476187 2.750578 4.029352 21 22 23 24 25 21 Cl 0.000000 22 Cl 3.048810 0.000000 23 Cl 5.644033 3.083647 0.000000 24 Cl 7.918593 5.576967 3.058032 0.000000 25 Cl 8.380575 6.891203 5.354860 3.098606 0.000000 26 Cl 6.843622 6.543079 6.227450 5.372804 3.101915 27 C 3.982827 4.500291 5.149034 5.942136 5.207742 28 C 2.710706 3.982857 5.353101 6.759199 6.431232 29 C 1.717602 2.654979 4.546241 6.456874 6.723988 30 C 2.695315 1.724921 3.220941 5.226124 5.919632 31 C 4.033282 2.753839 2.766220 4.034403 4.531596 32 C 5.235552 3.196139 1.725382 2.697503 3.991294 33 C 6.444212 4.489972 2.658349 1.717799 2.711276 34 C 6.721764 5.286854 3.987828 2.706433 1.718414 35 C 5.910390 5.105402 4.506174 3.979675 2.698716 36 C 4.521685 4.015982 4.030763 4.528580 4.031002 26 27 28 29 30 26 Cl 0.000000 27 C 3.088867 0.000000 28 C 4.409515 1.376938 0.000000 29 C 5.243573 2.419607 1.419596 0.000000 30 C 5.085011 2.800658 2.425035 1.379030 0.000000 31 C 4.012846 2.456019 2.826755 2.446386 1.433200 32 C 4.512577 3.737616 4.248303 3.781612 2.542870 33 C 3.998845 4.236239 5.077420 4.887663 3.767814 34 C 2.677776 3.759709 4.877783 5.059594 4.225459 35 C 1.725531 2.510450 3.749928 4.218669 3.721264 36 C 2.724690 1.428537 2.439042 2.813718 2.445683 31 32 33 34 35 31 C 0.000000 32 C 1.435489 0.000000 33 C 2.443424 1.378809 0.000000 34 C 2.820988 2.424920 1.418223 0.000000 35 C 2.450939 2.798957 2.416242 1.376335 0.000000 36 C 1.427169 2.448626 2.815990 2.441017 1.427912 36 36 C 0.000000 Stoichiometry C20Cl16 Framework group C1[X(C20Cl16)] Deg. of freedom 102 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 17 0 -0.333196 1.810827 -1.890842 2 17 0 2.314276 3.430254 -1.760040 3 17 0 4.969718 2.005995 -1.046603 4 17 0 5.012750 -0.950551 -0.286229 5 17 0 3.097894 -2.650709 1.432865 6 17 0 0.702154 -4.415395 0.776288 7 17 0 -1.377489 -3.544026 -1.355915 8 17 0 -1.191367 -0.757101 -2.662866 9 6 0 1.154331 1.000179 -1.562526 10 6 0 2.300190 1.747514 -1.412231 11 6 0 3.502339 1.113704 -1.005382 12 6 0 3.488892 -0.202313 -0.596063 13 6 0 2.260641 -0.945060 -0.564212 14 6 0 2.072826 -2.187429 0.125262 15 6 0 0.942674 -2.948916 -0.085610 16 6 0 -0.056404 -2.506112 -0.991075 17 6 0 0.021817 -1.240863 -1.531299 18 6 0 1.134596 -0.391754 -1.244265 19 17 0 0.240326 -1.483634 2.675754 20 17 0 -1.528293 -3.567856 1.265371 21 17 0 -3.606559 -2.680973 -0.867705 22 17 0 -4.097648 0.274583 -1.432291 23 17 0 -4.265523 2.792974 0.339263 24 17 0 -2.126583 4.853363 1.068157 25 17 0 0.758848 3.968699 1.770307 26 17 0 1.461143 0.952786 1.951755 27 6 0 -0.934409 -0.949979 1.525239 28 6 0 -1.752416 -1.894375 0.946503 29 6 0 -2.767390 -1.488929 0.040581 30 6 0 -3.043354 -0.149186 -0.134510 31 6 0 -2.308561 0.852764 0.579799 32 6 0 -2.655661 2.244740 0.630344 33 6 0 -1.730298 3.182175 1.037812 34 6 0 -0.433821 2.775371 1.444036 35 6 0 -0.157403 1.436051 1.599308 36 6 0 -1.124867 0.441248 1.262688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0732240 0.0719895 0.0474754 Standard basis: 6-311+G(d) (5D, 7F) There are 956 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1568 primitive gaussians, 956 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 8773.2047138634 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 920 RedAO= T EigKep= 1.19D-06 NBF= 920 NBsUse= 901 1.00D-06 EigRej= 9.80D-07 NBFU= 901 Initial guess from the checkpoint file: "/home/sounak/G09JOBS/Opt/OCN/Crystal/pi_stack/OCN_pi_dimer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996714 -0.006873 -0.020519 0.078062 Ang= -9.29 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -8124.97818296 A.U. after 19 cycles NFock= 19 Conv=0.60D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.009537921 0.001638909 -0.020258085 2 17 -0.001120173 0.001497767 -0.000140095 3 17 0.000915178 -0.000246442 -0.000935293 4 17 -0.000441596 0.000698849 0.002383842 5 17 0.002943165 -0.003983943 -0.000507164 6 17 0.060115862 -0.061864086 0.029473481 7 17 0.044629047 -0.104488801 0.010875170 8 17 -0.006460884 -0.010432415 0.017809721 9 6 0.002315810 0.004417646 -0.000885363 10 6 -0.003002255 -0.001602908 0.001211922 11 6 -0.001073167 -0.000615700 0.003644608 12 6 -0.001454797 0.001545606 -0.002680756 13 6 0.000386643 -0.001256855 0.001095195 14 6 -0.001946187 0.001198394 -0.000178805 15 6 0.002767557 -0.005409958 -0.001236919 16 6 0.003974853 -0.020293646 0.004980587 17 6 0.001296898 -0.004378039 0.002570583 18 6 0.000108227 0.001256162 0.002691335 19 17 -0.009550699 0.009727511 0.014611223 20 17 -0.040736660 0.104581917 -0.023942346 21 17 -0.060457222 0.060415744 -0.024051359 22 17 -0.001535090 0.003693716 -0.002529787 23 17 -0.001734954 -0.000864561 0.001813396 24 17 0.000161890 0.000248906 -0.001190961 25 17 0.000624760 -0.001125364 0.000563974 26 17 0.009769006 -0.001659216 -0.019917394 27 6 -0.002277681 0.005477117 0.000869155 28 6 -0.006963685 0.020491958 0.000857717 29 6 -0.001047688 0.005444698 -0.003733836 30 6 0.001220926 -0.000608462 0.000981478 31 6 -0.000722009 0.001535730 0.000938771 32 6 0.003587504 -0.001552790 -0.000956476 33 6 -0.002551528 0.000698874 0.003234651 34 6 0.001466754 0.001635485 0.003135849 35 6 -0.001166654 -0.004355819 -0.002115642 36 6 -0.001579072 -0.001465984 0.001517624 ------------------------------------------------------------------- Cartesian Forces: Max 0.104581917 RMS 0.020539894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.463771488 RMS 0.102270789 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.48D-01 DEPred=-1.20D-02 R=-1.24D+01 Trust test=-1.24D+01 RLast= 5.62D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76145. Iteration 1 RMS(Cart)= 0.18756296 RMS(Int)= 0.00437418 Iteration 2 RMS(Cart)= 0.00841642 RMS(Int)= 0.00011984 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00011882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26090 0.08358 -0.00718 0.00000 -0.00716 3.25374 R2 6.24583 0.15900 0.07304 0.00000 0.07296 6.31879 R3 6.52941 -0.03179 -0.00011 0.00000 -0.00006 6.52935 R4 3.24724 0.00013 -0.00977 0.00000 -0.00977 3.23747 R5 3.24631 0.00129 -0.00709 0.00000 -0.00709 3.23921 R6 3.26108 0.00051 -0.00993 0.00000 -0.00993 3.25115 R7 3.25955 0.00090 -0.00825 0.00000 -0.00825 3.25130 R8 3.24642 0.00708 -0.00997 0.00000 -0.00997 3.23645 R9 3.24881 -0.03731 -0.00894 0.00000 -0.00894 3.23987 R10 3.26561 0.00052 -0.01127 0.00000 -0.01127 3.25434 R11 2.60075 0.04359 0.01114 0.00000 0.01109 2.61185 R12 2.69851 0.08800 0.01034 0.00000 0.01041 2.70893 R13 2.68075 -0.02954 -0.00020 0.00000 -0.00022 2.68053 R14 2.60455 -0.07457 0.00186 0.00000 0.00190 2.60645 R15 2.71311 -0.10460 -0.00424 0.00000 -0.00423 2.70888 R16 6.52911 -0.02737 0.00394 0.00000 0.00400 6.53310 R17 2.70840 -0.06260 -0.00018 0.00000 -0.00015 2.70825 R18 2.69682 0.03414 0.01588 0.00000 0.01582 2.71264 R19 6.14411 0.16233 0.07130 0.00000 0.07122 6.21533 R20 2.60589 -0.12245 0.00202 0.00000 0.00210 2.60799 R21 2.68188 -0.00781 -0.00359 0.00000 -0.00355 2.67833 R22 2.60400 0.05521 0.00858 0.00000 0.00855 2.61255 R23 2.70016 0.04537 0.01138 0.00000 0.01130 2.71146 R24 3.26681 0.00022 -0.01168 0.00000 -0.01168 3.25513 R25 3.24706 -0.03561 -0.00963 0.00000 -0.00963 3.23743 R26 3.24580 0.00894 -0.00671 0.00000 -0.00671 3.23909 R27 3.25963 0.00108 -0.00882 0.00000 -0.00882 3.25080 R28 3.26050 0.00060 -0.00897 0.00000 -0.00897 3.25153 R29 3.24617 0.00118 -0.00978 0.00000 -0.00978 3.23639 R30 3.24733 0.00014 -0.00781 0.00000 -0.00781 3.23952 R31 3.26078 0.09526 -0.00759 0.00000 -0.00759 3.25319 R32 2.60203 0.05830 0.01016 0.00000 0.01015 2.61218 R33 2.69954 0.04844 0.00955 0.00000 0.00948 2.70902 R34 2.68265 -0.00986 -0.00164 0.00000 -0.00159 2.68106 R35 2.60599 -0.12062 0.00076 0.00000 0.00084 2.60683 R36 2.70835 -0.05889 -0.00062 0.00000 -0.00060 2.70776 R37 2.71268 -0.10479 -0.00344 0.00000 -0.00342 2.70926 R38 2.69696 0.04260 0.01578 0.00000 0.01571 2.71267 R39 2.60557 -0.07456 0.00226 0.00000 0.00230 2.60787 R40 2.68005 -0.02633 -0.00221 0.00000 -0.00224 2.67782 R41 2.60090 0.04604 0.01094 0.00000 0.01089 2.61179 R42 2.69836 0.09477 0.01275 0.00000 0.01282 2.71118 A1 1.80988 0.20078 0.03237 0.00000 0.03229 1.84217 A2 2.09393 0.15316 0.01922 0.00000 0.01923 2.11316 A3 2.07533 -0.40402 -0.03662 0.00000 -0.03666 2.03867 A4 2.08106 0.45698 0.03455 0.00000 0.03471 2.11577 A5 2.11352 -0.05493 -0.00244 0.00000 -0.00247 2.11105 A6 2.11353 -0.04313 -0.00085 0.00000 -0.00083 2.11270 A7 2.08131 -0.03739 -0.00767 0.00000 -0.00765 2.07367 A8 2.08778 0.08196 0.00882 0.00000 0.00880 2.09658 A9 2.07705 0.02820 0.00369 0.00000 0.00368 2.08073 A10 2.10763 0.02892 0.00304 0.00000 0.00303 2.11066 A11 2.09846 -0.05702 -0.00696 0.00000 -0.00692 2.09154 A12 2.04734 0.03513 -0.00030 0.00000 -0.00035 2.04699 A13 2.12604 -0.08063 -0.00553 0.00000 -0.00546 2.12057 A14 2.13036 0.08221 -0.00338 0.00000 -0.00343 2.12693 A15 2.10471 0.04315 0.00434 0.00000 0.00434 2.10905 A16 1.47616 -0.11320 -0.00849 0.00000 -0.00832 1.46784 A17 2.17879 -0.14690 -0.01657 0.00000 -0.01651 2.16228 A18 2.05316 0.07156 0.00760 0.00000 0.00756 2.06072 A19 2.05096 0.07671 0.00917 0.00000 0.00921 2.06018 A20 1.67247 0.20328 0.02909 0.00000 0.02909 1.70156 A21 1.51918 -0.09564 0.01370 0.00000 0.01371 1.53290 A22 2.11722 -0.01423 0.00603 0.00000 0.00615 2.12337 A23 2.04279 -0.00289 0.00183 0.00000 0.00197 2.04475 A24 2.10890 0.03314 -0.00170 0.00000 -0.00165 2.10725 A25 2.10529 -0.07066 0.00566 0.00000 0.00569 2.11098 A26 2.08046 0.11387 -0.00113 0.00000 -0.00111 2.07935 A27 2.09696 -0.04094 -0.00422 0.00000 -0.00423 2.09273 A28 2.08058 -0.03241 -0.00384 0.00000 -0.00377 2.07681 A29 2.11152 0.00174 -0.00262 0.00000 -0.00256 2.10896 A30 2.09054 0.03291 0.00684 0.00000 0.00676 2.09730 A31 2.06451 -0.03329 -0.02843 0.00000 -0.02794 2.03657 A32 2.10822 0.02023 0.01473 0.00000 0.01534 2.12355 A33 2.10725 0.00426 0.00098 0.00000 0.00118 2.10843 A34 2.06375 -0.08028 -0.01022 0.00000 -0.01015 2.05359 A35 2.14747 0.19572 0.02627 0.00000 0.02648 2.17396 A36 2.07125 -0.11338 -0.01551 0.00000 -0.01563 2.05562 A37 2.08693 0.15546 0.01727 0.00000 0.01728 2.10420 A38 1.80912 0.20416 0.03118 0.00000 0.03109 1.84022 A39 2.06201 -0.03273 -0.02648 0.00000 -0.02602 2.03599 A40 2.11012 0.01563 0.01242 0.00000 0.01298 2.12309 A41 2.10773 0.00825 0.00198 0.00000 0.00215 2.10988 A42 2.10889 0.00769 0.00268 0.00000 0.00274 2.11163 A43 2.08271 -0.03742 -0.00873 0.00000 -0.00868 2.07403 A44 2.09103 0.03198 0.00635 0.00000 0.00626 2.09729 A45 2.08124 0.10912 0.00050 0.00000 0.00052 2.08175 A46 2.10521 -0.06546 0.00489 0.00000 0.00491 2.11011 A47 2.09621 -0.04123 -0.00525 0.00000 -0.00528 2.09093 A48 2.04487 -0.00483 0.00158 0.00000 0.00170 2.04657 A49 2.11367 -0.01643 0.00389 0.00000 0.00400 2.11767 A50 2.10983 0.03770 0.00044 0.00000 0.00047 2.11030 A51 1.70773 0.19883 0.02994 0.00000 0.02995 1.73768 A52 1.51633 -0.08848 0.01343 0.00000 0.01344 1.52977 A53 2.17911 -0.14449 -0.01682 0.00000 -0.01677 2.16235 A54 2.05119 0.07307 0.00911 0.00000 0.00915 2.06034 A55 2.05252 0.07302 0.00799 0.00000 0.00794 2.06046 A56 2.14595 0.08132 -0.00406 0.00000 -0.00407 2.14188 A57 1.42013 -0.11364 -0.01263 0.00000 -0.01246 1.40768 A58 2.12679 -0.08109 -0.00126 0.00000 -0.00120 2.12558 A59 2.04882 0.03744 -0.00276 0.00000 -0.00282 2.04600 A60 2.10297 0.04149 0.00282 0.00000 0.00283 2.10580 A61 2.10811 0.02760 0.00351 0.00000 0.00349 2.11161 A62 2.07703 0.02682 0.00148 0.00000 0.00146 2.07849 A63 2.09803 -0.05439 -0.00503 0.00000 -0.00499 2.09304 A64 2.08250 -0.04022 -0.00530 0.00000 -0.00528 2.07722 A65 2.11174 -0.04422 -0.00279 0.00000 -0.00278 2.10897 A66 2.08867 0.08538 0.00826 0.00000 0.00825 2.09692 A67 2.07597 -0.40479 -0.03716 0.00000 -0.03721 2.03877 A68 2.08124 0.46377 0.03527 0.00000 0.03543 2.11667 A69 2.11213 -0.05974 -0.00274 0.00000 -0.00276 2.10937 A70 2.07069 -0.11570 -0.01551 0.00000 -0.01562 2.05507 A71 2.14698 0.19700 0.02664 0.00000 0.02685 2.17383 A72 2.06447 -0.07874 -0.01035 0.00000 -0.01030 2.05418 D1 -2.14073 0.14378 0.07966 0.00000 0.07975 -2.06098 D2 0.82854 0.12526 0.05280 0.00000 0.05289 0.88143 D3 -1.79724 0.18828 0.09280 0.00000 0.09291 -1.70433 D4 1.17203 0.16977 0.06594 0.00000 0.06605 1.23808 D5 -1.75474 -0.23496 -0.05110 0.00000 -0.05086 -1.80560 D6 0.29369 -0.17045 -0.03885 0.00000 -0.03882 0.25486 D7 -2.95249 -0.09172 -0.05767 0.00000 -0.05758 -3.01007 D8 1.28630 -0.07595 -0.04568 0.00000 -0.04558 1.24071 D9 -0.15030 0.00512 -0.00851 0.00000 -0.00867 -0.15897 D10 3.02744 -0.04100 -0.02113 0.00000 -0.02137 3.00607 D11 -3.11625 -0.02728 0.01425 0.00000 0.01429 -3.10196 D12 0.06149 -0.07339 0.00163 0.00000 0.00159 0.06308 D13 -2.79065 0.10275 0.02664 0.00000 0.02651 -2.76414 D14 0.30970 0.15903 0.06268 0.00000 0.06240 0.37210 D15 0.17474 0.04998 -0.00469 0.00000 -0.00469 0.17004 D16 -3.00810 0.10626 0.03135 0.00000 0.03120 -2.97690 D17 -0.12131 -0.00811 -0.02751 0.00000 -0.02757 -0.14888 D18 3.03076 -0.01913 -0.01408 0.00000 -0.01415 3.01662 D19 2.98481 0.03696 -0.01505 0.00000 -0.01502 2.96979 D20 -0.14630 0.02595 -0.00163 0.00000 -0.00160 -0.14790 D21 -0.10542 -0.01361 0.00171 0.00000 0.00169 -0.10373 D22 -3.14055 0.01599 0.01637 0.00000 0.01639 -3.12417 D23 2.04900 0.02582 -0.00690 0.00000 -0.00691 2.04209 D24 3.02551 -0.00242 -0.01194 0.00000 -0.01197 3.01354 D25 -0.00963 0.02718 0.00272 0.00000 0.00274 -0.00689 D26 -1.10326 0.03701 -0.02056 0.00000 -0.02056 -1.12382 D27 0.38043 -0.07087 -0.01057 0.00000 -0.01060 0.36983 D28 -2.78669 -0.00412 0.01140 0.00000 0.01141 -2.77528 D29 -2.87250 -0.09422 -0.02548 0.00000 -0.02558 -2.89808 D30 0.24357 -0.02747 -0.00351 0.00000 -0.00357 0.24000 D31 -2.95601 -0.08694 -0.05201 0.00000 -0.05192 -3.00793 D32 1.25089 -0.07371 -0.04532 0.00000 -0.04525 1.20564 D33 0.38682 0.04334 -0.00005 0.00000 0.00006 0.38688 D34 -2.94092 0.14652 0.04823 0.00000 0.04837 -2.89255 D35 -2.72928 -0.02326 -0.02199 0.00000 -0.02192 -2.75120 D36 0.22617 0.07991 0.02629 0.00000 0.02639 0.25256 D37 -1.16381 -0.01813 0.01024 0.00000 0.01016 -1.15365 D38 1.79163 0.08504 0.05852 0.00000 0.05847 1.85010 D39 -0.32102 -0.00249 0.00534 0.00000 0.00540 -0.31561 D40 2.85998 -0.06373 -0.02894 0.00000 -0.02902 2.83096 D41 2.79696 0.05592 0.02572 0.00000 0.02571 2.82267 D42 -0.30523 -0.00532 -0.00857 0.00000 -0.00871 -0.31394 D43 1.13836 -0.12326 -0.01458 0.00000 -0.01448 1.12388 D44 -1.96383 -0.18449 -0.04887 0.00000 -0.04890 -2.01273 D45 -1.77301 -0.23325 -0.05127 0.00000 -0.05103 -1.82404 D46 0.27542 -0.16566 -0.03999 0.00000 -0.03996 0.23546 D47 -0.14842 -0.03327 0.01527 0.00000 0.01527 -0.13315 D48 2.95974 0.04811 0.03137 0.00000 0.03146 2.99120 D49 -3.11153 -0.13080 -0.03133 0.00000 -0.03139 3.14027 D50 -0.00337 -0.04942 -0.01522 0.00000 -0.01520 -0.01857 D51 -0.13922 -0.01976 -0.01387 0.00000 -0.01393 -0.15315 D52 2.96705 0.05195 0.00525 0.00000 0.00524 2.97230 D53 3.03533 -0.09650 -0.02980 0.00000 -0.02995 3.00538 D54 -0.14158 -0.02480 -0.01067 0.00000 -0.01078 -0.15236 D55 -0.06483 0.03477 -0.04890 0.00000 -0.04919 -0.11401 D56 -3.12118 0.15072 0.04546 0.00000 0.04553 -3.07565 D57 3.11272 -0.03754 -0.06836 0.00000 -0.06869 3.04403 D58 0.05637 0.07840 0.02599 0.00000 0.02602 0.08239 D59 0.29866 -0.01123 0.04829 0.00000 0.04809 0.34676 D60 -2.88434 0.04606 0.08446 0.00000 0.08415 -2.80019 D61 -2.93031 -0.13272 -0.05372 0.00000 -0.05355 -2.98386 D62 0.16987 -0.07543 -0.01755 0.00000 -0.01750 0.15237 D63 -1.73067 0.18880 0.09732 0.00000 0.09742 -1.63325 D64 1.23477 0.17761 0.07030 0.00000 0.07041 1.30518 D65 -2.08178 0.14335 0.08415 0.00000 0.08422 -1.99755 D66 0.88367 0.13216 0.05713 0.00000 0.05721 0.94088 D67 -0.08309 0.03534 -0.05969 0.00000 -0.05995 -0.14303 D68 3.09450 -0.03721 -0.07220 0.00000 -0.07247 3.02203 D69 -3.13788 0.14987 0.03072 0.00000 0.03078 -3.10710 D70 0.03971 0.07732 0.01822 0.00000 0.01825 0.05796 D71 -2.86730 0.04611 0.08501 0.00000 0.08475 -2.78255 D72 0.32419 -0.01248 0.05165 0.00000 0.05149 0.37569 D73 0.18508 -0.07401 -0.01257 0.00000 -0.01251 0.17257 D74 -2.90660 -0.13260 -0.04593 0.00000 -0.04577 -2.95238 D75 -0.13859 -0.02045 -0.01436 0.00000 -0.01442 -0.15300 D76 3.03783 -0.09847 -0.01946 0.00000 -0.01960 3.01822 D77 2.96755 0.05191 -0.00191 0.00000 -0.00193 2.96562 D78 -0.13922 -0.02610 -0.00702 0.00000 -0.00712 -0.14634 D79 -0.13691 -0.03210 0.02569 0.00000 0.02568 -0.11123 D80 -3.09635 -0.13018 -0.01728 0.00000 -0.01734 -3.11370 D81 2.96938 0.05053 0.03079 0.00000 0.03086 3.00024 D82 0.00993 -0.04756 -0.01218 0.00000 -0.01216 -0.00223 D83 -1.15985 -0.01121 0.00917 0.00000 0.00907 -1.15078 D84 0.37128 0.04197 -0.00360 0.00000 -0.00349 0.36778 D85 -2.74049 -0.02497 -0.02378 0.00000 -0.02372 -2.76421 D86 1.79239 0.09227 0.05366 0.00000 0.05360 1.84599 D87 -2.95967 0.14545 0.04090 0.00000 0.04104 -2.91863 D88 0.21175 0.07851 0.02071 0.00000 0.02081 0.23256 D89 0.40019 -0.07286 -0.01023 0.00000 -0.01028 0.38991 D90 -2.84722 -0.09530 -0.02312 0.00000 -0.02322 -2.87044 D91 -2.77125 -0.00588 0.00997 0.00000 0.00997 -2.76128 D92 0.26453 -0.02832 -0.00292 0.00000 -0.00297 0.26155 D93 -2.00178 -0.18474 -0.04823 0.00000 -0.04827 -2.05004 D94 1.09230 -0.12085 -0.01632 0.00000 -0.01623 1.07607 D95 -0.30490 -0.00558 -0.00693 0.00000 -0.00706 -0.31196 D96 2.78917 0.05831 0.02498 0.00000 0.02497 2.81414 D97 2.86431 -0.06372 -0.02557 0.00000 -0.02565 2.83866 D98 -0.32480 0.00017 0.00634 0.00000 0.00639 -0.31842 D99 2.01754 0.02672 -0.01404 0.00000 -0.01405 2.00350 D100 -1.12816 0.03703 -0.02029 0.00000 -0.02028 -1.14845 D101 -0.12488 -0.01251 -0.00263 0.00000 -0.00267 -0.12754 D102 3.01260 -0.00220 -0.00888 0.00000 -0.00890 3.00370 D103 3.11792 0.01603 0.00961 0.00000 0.00963 3.12755 D104 -0.02779 0.02635 0.00337 0.00000 0.00339 -0.02440 D105 -0.12851 -0.00590 -0.02208 0.00000 -0.02214 -0.15065 D106 2.98847 0.03679 -0.01109 0.00000 -0.01105 2.97742 D107 3.01712 -0.01604 -0.01596 0.00000 -0.01602 3.00110 D108 -0.14908 0.02665 -0.00496 0.00000 -0.00494 -0.15401 D109 -0.12242 0.01202 -0.00502 0.00000 -0.00519 -0.12761 D110 -3.08464 -0.03018 0.01766 0.00000 0.01770 -3.06694 D111 3.04420 -0.03150 -0.01619 0.00000 -0.01644 3.02776 D112 0.08198 -0.07370 0.00649 0.00000 0.00645 0.08843 D113 0.28795 0.15164 0.05644 0.00000 0.05618 0.34413 D114 -2.80391 0.09429 0.02321 0.00000 0.02308 -2.78083 D115 -3.03355 0.10603 0.02489 0.00000 0.02474 -3.00881 D116 0.15778 0.04867 -0.00835 0.00000 -0.00836 0.14942 Item Value Threshold Converged? Maximum Force 0.463771 0.000450 NO RMS Force 0.102271 0.000300 NO Maximum Displacement 0.940352 0.001800 NO RMS Displacement 0.189995 0.001200 NO Predicted change in Energy=-1.210817D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.978726 -1.183235 -2.122954 2 17 0 1.537081 -1.844460 -3.719997 3 17 0 4.142429 -2.691330 -2.293038 4 17 0 4.324130 -2.684725 0.755081 5 17 0 3.261301 -0.798164 2.886501 6 17 0 0.735984 -0.849896 4.601968 7 17 0 -1.980099 -1.689196 3.389084 8 17 0 -2.259597 -2.242839 0.412740 9 6 0 0.411672 -1.732484 -1.268713 10 6 0 1.563615 -1.921379 -2.008734 11 6 0 2.789188 -2.212102 -1.356409 12 6 0 2.870246 -2.134066 0.018270 13 6 0 1.731293 -1.753597 0.801142 14 6 0 1.801161 -1.373101 2.181086 15 6 0 0.658604 -1.302104 2.951906 16 6 0 -0.603399 -1.585734 2.372529 17 6 0 -0.717685 -1.755944 1.005313 18 6 0 0.444830 -1.749351 0.164307 19 17 0 1.051469 2.287576 2.088014 20 17 0 -1.426081 1.627074 3.731306 21 17 0 -4.070668 0.801889 2.358902 22 17 0 -4.325680 0.845319 -0.682877 23 17 0 -3.316977 2.734330 -2.838000 24 17 0 -0.833752 2.642007 -4.616078 25 17 0 1.900258 1.777395 -3.466280 26 17 0 2.242214 1.227070 -0.491986 27 6 0 -0.366713 1.778043 1.253577 28 6 0 -1.499392 1.578530 2.020391 29 6 0 -2.742882 1.300523 1.396445 30 6 0 -2.859433 1.399922 0.025503 31 6 0 -1.740122 1.783939 -0.782477 32 6 0 -1.841953 2.162153 -2.161613 33 6 0 -0.719168 2.211146 -2.962504 34 6 0 0.553463 1.914256 -2.414538 35 6 0 0.701418 1.754861 -1.049657 36 6 0 -0.438034 1.778715 -0.178202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.052385 0.000000 3 Cl 5.341303 3.088890 0.000000 4 Cl 6.217543 5.338540 3.053537 0.000000 5 Cl 6.574249 6.907495 5.584630 3.038366 0.000000 6 Cl 6.948088 8.419384 7.907962 5.571349 3.053314 7 Cl 5.625060 7.933076 8.412856 6.904517 5.340300 8 Cl 3.032018 5.626099 6.964791 6.607413 6.219879 9 C 1.721805 2.699608 3.985872 4.506642 5.124367 10 C 2.649793 1.713197 2.706277 3.980177 5.301610 11 C 3.980368 2.699904 1.714117 2.652887 4.497154 12 C 4.505941 3.979427 2.696505 1.720434 3.188151 13 C 4.027388 4.526221 4.033221 2.755344 2.757263 14 C 5.127239 5.925766 5.218913 3.181072 1.720515 15 C 5.333778 6.751309 6.447979 4.491521 2.651842 16 C 4.529045 6.462776 6.746313 5.301364 3.977479 17 C 3.190955 5.236446 5.947670 5.132752 4.504280 18 C 2.752919 4.036072 4.538514 4.033968 4.030832 19 Cl 5.822411 7.144406 7.316909 6.100066 3.878496 20 Cl 6.509249 8.738066 9.270903 7.779103 5.344813 21 Cl 5.795503 8.683492 10.064695 9.230457 7.523051 22 Cl 4.170246 7.129585 9.317155 9.452414 8.544224 23 Cl 4.618010 6.730908 9.239995 10.033090 9.408622 24 Cl 4.568278 5.152882 7.655284 9.155718 9.213736 25 Cl 4.342627 3.648849 5.135497 6.603451 6.988832 26 Cl 4.340977 4.511271 4.712586 4.603443 4.068696 27 C 4.532624 6.440760 7.272285 6.493751 4.739807 28 C 5.006570 7.340918 8.286587 7.327329 5.391012 29 C 4.654833 7.374753 8.772382 8.138563 6.532608 30 C 3.850406 6.624509 8.434456 8.295794 7.104948 31 C 3.343758 5.703890 7.544152 7.688185 6.718845 32 C 3.455181 5.468032 7.706257 8.367790 7.764672 33 C 3.506285 4.702382 6.936684 7.951405 7.688364 34 C 3.468007 4.098740 5.840108 6.739068 6.541453 35 C 3.550670 4.558965 5.758053 6.007583 5.344556 36 C 3.584349 5.438087 6.740510 6.593293 5.451402 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.090732 0.000000 8 Cl 5.335113 3.040273 0.000000 9 C 5.945505 5.236173 3.197409 0.000000 10 C 6.747920 6.461289 4.536940 1.382131 0.000000 11 C 6.447752 6.748276 5.349865 2.426995 1.418476 12 C 5.216747 5.923355 5.146136 2.803957 2.421005 13 C 4.031575 4.525044 4.039482 2.454820 2.819870 14 C 2.696111 3.982098 4.513673 3.736435 4.232213 15 C 1.712654 2.702540 3.980985 4.249685 5.080403 16 C 2.702925 1.714466 2.648689 3.782928 4.899395 17 C 3.983717 2.698242 1.722121 2.539132 3.783673 18 C 4.537249 4.035231 2.760285 1.433502 2.450179 19 Cl 4.032769 5.167002 5.856139 5.276158 5.895841 20 Cl 3.401169 3.379600 5.165642 6.297949 7.380912 21 Cl 5.555505 3.411342 4.042016 6.298731 7.631355 22 Cl 7.511576 5.339136 3.873732 5.425014 6.640505 23 Cl 9.199255 7.754444 6.038011 6.026435 6.795843 24 Cl 9.981475 9.173661 7.154283 5.647310 5.776686 25 Cl 8.564743 8.606419 6.965162 4.400505 3.989824 26 Cl 5.703585 6.433914 5.755441 3.565551 3.560021 27 C 4.397013 4.380086 4.522998 4.392223 5.296655 28 C 4.190310 3.575253 4.214892 5.043132 6.153472 29 C 5.196363 3.672992 3.708997 5.123808 6.365675 30 C 6.239611 4.650759 3.712071 4.710318 5.893430 31 C 6.485402 5.433431 4.232415 4.151129 5.113488 32 C 7.839913 6.757382 5.119148 4.587406 5.319445 33 C 8.289070 7.559450 5.796825 4.438462 4.816486 34 C 7.543553 7.286002 5.760924 3.825145 3.987126 35 C 6.223088 6.225310 5.185347 3.506211 3.895889 36 C 5.580138 5.208638 4.454235 3.773558 4.587825 11 12 13 14 15 11 C 0.000000 12 C 1.379276 0.000000 13 C 2.446302 1.433477 0.000000 14 C 3.767491 2.529779 1.433145 0.000000 15 C 4.891734 3.766927 2.445464 1.380087 0.000000 16 C 5.080055 4.231951 2.819259 2.421522 1.417312 17 C 4.252525 3.740384 2.457475 2.805993 2.426802 18 C 2.832442 2.460075 1.435466 2.459389 2.831332 19 Cl 5.927126 5.209867 4.295263 3.737815 3.713012 20 Cl 7.641506 6.811111 5.475747 4.671116 3.678785 21 Cl 8.363330 7.891430 6.528390 6.264230 5.210034 22 Cl 7.773211 7.819826 6.756005 7.117714 6.531934 23 Cl 7.996721 8.375039 7.672671 8.261813 8.100683 24 Cl 6.878482 7.616276 7.432837 8.322578 8.663575 25 Cl 4.599765 5.327522 5.541421 6.467472 7.226212 26 Cl 3.588079 3.457170 3.289012 3.755095 4.556856 27 C 5.717778 5.225752 4.132651 3.935691 3.663728 28 C 6.645568 6.073351 4.798642 4.430756 3.717892 29 C 7.107780 6.723315 5.449796 5.330315 4.556669 30 C 6.845679 6.731890 5.623262 5.835867 5.314261 31 C 6.067321 6.103069 5.203146 5.593773 5.405845 32 C 6.421053 6.739006 6.072817 6.680519 6.663478 33 C 5.869687 6.375718 5.990741 6.756879 7.015799 34 C 4.810918 5.260698 5.018070 5.786469 6.257375 35 C 4.493292 4.579087 4.098217 4.629394 5.035810 36 C 5.265905 5.127687 4.259381 4.529258 4.526770 16 17 18 19 20 16 C 0.000000 17 C 1.382502 0.000000 18 C 2.449858 1.434844 0.000000 19 Cl 4.221619 4.544470 4.512809 0.000000 20 Cl 3.584022 4.402008 5.255858 3.045476 0.000000 21 Cl 4.209855 4.429132 5.631589 5.340124 3.091644 22 Cl 5.394525 4.757540 5.496162 6.218655 5.338898 23 Cl 7.292193 6.456775 6.577875 6.599131 6.925121 24 Cl 8.171138 7.138312 6.615956 6.973129 8.429696 25 Cl 7.188229 6.271624 5.266628 5.641890 7.930472 26 Cl 4.920856 4.461086 3.538416 3.032977 5.608261 27 C 3.552896 3.560039 3.779896 1.722542 2.698925 28 C 3.307472 3.572137 4.277831 2.648435 1.713173 29 C 3.722984 3.687330 4.580547 3.981160 2.700403 30 C 4.417281 3.937843 4.566765 4.509661 3.979834 31 C 4.754040 4.095405 4.260816 4.035635 4.527413 32 C 6.011582 5.161869 5.093049 5.142660 5.931759 33 C 6.549220 5.610827 5.178549 5.352451 6.756328 34 C 6.041876 5.175091 4.481546 4.545366 6.463162 35 C 4.957165 4.308424 3.717398 3.201766 5.234520 36 C 4.225292 3.738012 3.652946 2.759220 4.035281 21 22 23 24 25 21 Cl 0.000000 22 Cl 3.052759 0.000000 23 Cl 5.595549 3.038157 0.000000 24 Cl 7.906581 5.558033 3.055568 0.000000 25 Cl 8.398591 6.883198 5.341349 3.089401 0.000000 26 Cl 6.939800 6.581748 6.219343 5.335893 3.044046 27 C 3.986716 4.504802 5.134155 5.951253 5.236049 28 C 2.707253 3.979090 5.314457 6.754020 6.457610 29 C 1.714053 2.652554 4.507318 6.449403 6.740345 30 C 2.696199 1.720251 3.192121 5.214445 5.915209 31 C 4.032881 2.752460 2.759509 4.031661 4.522744 32 C 5.220397 3.176415 1.720634 2.696503 3.981751 33 C 6.444837 4.479856 2.652892 1.712623 2.702467 34 C 6.738374 5.286522 3.978964 2.701994 1.714278 35 C 5.941316 5.121865 4.506110 3.982855 2.697738 36 C 4.537303 4.029853 4.034358 4.538349 4.034733 26 27 28 29 30 26 Cl 0.000000 27 C 3.187014 0.000000 28 C 4.520529 1.382306 0.000000 29 C 5.331299 2.427883 1.418754 0.000000 30 C 5.130739 2.804424 2.420990 1.379474 0.000000 31 C 4.031562 2.455973 2.820676 2.446818 1.432884 32 C 4.510261 3.739973 4.236404 3.770127 2.529770 33 C 3.980157 4.252898 5.083129 4.891328 3.763908 34 C 2.649586 3.784222 4.898522 5.076037 4.226843 35 C 1.721515 2.538962 3.781515 4.248887 3.736524 36 C 2.754360 1.433554 2.449565 2.832050 2.459300 31 32 33 34 35 31 C 0.000000 32 C 1.433678 0.000000 33 C 2.444866 1.380026 0.000000 34 C 2.818002 2.421455 1.417040 0.000000 35 C 2.456287 2.805542 2.425952 1.382098 0.000000 36 C 1.435482 2.460068 2.831673 2.450027 1.434696 36 36 C 0.000000 Stoichiometry C20Cl16 Framework group C1[X(C20Cl16)] Deg. of freedom 102 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 17 0 -0.459217 1.710407 -1.930987 2 17 0 1.889755 3.641361 -1.664906 3 17 0 4.693798 2.624006 -0.862676 4 17 0 5.135456 -0.303054 -0.113446 5 17 0 3.484339 -2.305752 1.466010 6 17 0 1.491640 -4.455032 0.610163 7 17 0 -0.552234 -3.906478 -1.642456 8 17 0 -0.800474 -1.145401 -2.890692 9 6 0 1.094196 1.063528 -1.566201 10 6 0 2.112494 1.972398 -1.348692 11 6 0 3.376401 1.527538 -0.883167 12 6 0 3.537626 0.217969 -0.481372 13 6 0 2.439662 -0.702838 -0.519391 14 6 0 2.441844 -1.976588 0.137467 15 6 0 1.492982 -2.930400 -0.170015 16 6 0 0.489124 -2.645011 -1.128971 17 6 0 0.345589 -1.362059 -1.623688 18 6 0 1.266603 -0.325246 -1.255543 19 17 0 -0.028245 -1.506188 2.903085 20 17 0 -1.684855 -3.662976 1.532378 21 17 0 -3.689065 -2.943949 -0.709141 22 17 0 -4.218217 -0.029714 -1.448447 23 17 0 -4.486993 2.523105 0.176752 24 17 0 -2.465170 4.704818 0.875936 25 17 0 0.432564 3.978476 1.663314 26 17 0 1.281592 1.074040 1.994406 27 6 0 -1.079114 -1.034444 1.622350 28 6 0 -1.885779 -2.020999 1.086839 29 6 0 -2.880651 -1.688017 0.131739 30 6 0 -3.160093 -0.363504 -0.133828 31 6 0 -2.460288 0.686797 0.544625 32 6 0 -2.865957 2.061715 0.523083 33 6 0 -1.996468 3.058107 0.917627 34 6 0 -0.698734 2.722633 1.377352 35 6 0 -0.363020 1.401379 1.604902 36 6 0 -1.276330 0.343646 1.280220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0704489 0.0688703 0.0457245 Standard basis: 6-311+G(d) (5D, 7F) There are 956 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1568 primitive gaussians, 956 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 8560.1389982947 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 920 RedAO= T EigKep= 1.01D-06 NBF= 920 NBsUse= 902 1.00D-06 EigRej= 9.40D-07 NBFU= 902 Lowest energy guess from the checkpoint file: "/home/sounak/G09JOBS/Opt/OCN/Crystal/pi_stack/OCN_pi_dimer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.001633 -0.005949 0.028987 Ang= -3.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998672 0.005372 0.014513 -0.049145 Ang= 5.91 deg. Operation on file out of range. FileIO: IOper= 1 IFilNo(1)= -526 Len= 829840 IPos= 0 Q= 47695055017288 dumping /fiocom/, unit = 1 NFiles = 83 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 64784384 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 Base 13498092 7340544 5923840 13037568 6348800 396288 End 13498368 7583744 5924864 13074432 6354944 397312 End1 13498368 7583744 5924864 13074432 6354944 397312 Wr Pntr 13498092 6508544 5923840 13037568 6348800 396288 Rd Pntr 13498092 6508544 5923840 13037568 6348800 396288 Length 276 243200 1024 36864 6144 1024 Number 0 0 0 0 0 0 Base 183296 384000 6355968 6497280 6493184 3787776 End 183808 387072 6356480 6505472 6496256 4616704 End1 183808 387072 6356480 6505472 6496256 4616704 Wr Pntr 183296 384000 6355968 6501376 6493184 4616696 Rd Pntr 183296 384000 6355968 6501376 6493184 3968096 Length 512 3072 512 8192 3072 828928 Number 0 0 501 502 503 508 Base 16818176 56278240 43520 377856 180224 397312 End 55440432 64784384 44520 383341 180549 397342 End1 55440432 64784384 44544 383488 180736 397824 Wr Pntr 17648016 56278240 43520 377856 180224 397312 Rd Pntr 16998496 56278240 43520 377856 180224 397312 Length 38622256 8506144 1000 5485 325 30 Number 511 514 515 516 517 518 Base 286720 3363840 1669120 397824 5888512 4617216 End 313518 3787500 3363760 1668804 5921632 5888196 End1 313856 3787776 3363840 1669120 5921792 5888512 Wr Pntr 286720 3363840 1669120 397824 5888512 4617216 Rd Pntr 286720 3787500 1669120 397824 5888512 4617216 Length 26798 423660 1694640 1270980 33120 1270980 Number 520 521 522 523 524 526 Base 395776 370688 6508544 5921792 6510592 8431616 End 395786 370723 6509446 5923594 7340432 9260536 End1 396288 371200 6509568 5923840 7340544 9260544 Wr Pntr 395776 370688 6509445 5921792 7340432 8431616 Rd Pntr 395776 370688 6508544 5921792 7340432 8431616 Length 10 35 902 1802 829840 828920 Number 528 530 532 534 536 538 Base 7583744 5924864 8007680 9260544 9684480 10108416 End 8007404 6348524 8431340 9684204 10108140 10532076 End1 8007680 6348800 8431616 9684480 10108416 10532352 Wr Pntr 7583744 5924864 8007680 9260544 10108140 10532076 Rd Pntr 7583744 5924864 8007680 9260544 9684480 10108416 Length 423660 423660 423660 423660 423660 423660 Number 551 552 559 561 562 563 Base 368640 367616 76288 369152 360960 6354944 End 368678 367642 76290 369153 367404 6355864 End1 369152 368128 76800 369664 367616 6355968 Wr Pntr 368640 367616 76288 369152 360960 6354944 Rd Pntr 368678 367616 76288 369152 367404 6354944 Length 38 26 2 1 6444 920 Number 565 571 575 577 579 580 Base 387584 13074432 185344 387072 368128 72192 End 387912 13498092 286227 387124 368164 74068 End1 388096 13498092 286720 387584 368640 74240 Wr Pntr 387584 13074432 185344 387072 368128 72192 Rd Pntr 387584 13074432 185344 387124 368128 72192 Length 328 423660 100883 52 36 1876 Number 581 582 583 584 598 603 Base 74240 6505472 383488 388096 76800 6496256 End 76188 6508232 383525 388312 76802 6496257 End1 76288 6508544 384000 388608 77312 6496768 Wr Pntr 74240 6505472 383488 388096 76800 6496256 Rd Pntr 74240 6505472 383488 388096 76800 6496256 Length 1948 2760 37 216 2 1 Number 605 606 619 634 665 670 Base 6496768 6509568 388608 55440432 180736 371200 End 6496769 6510470 393845 56278240 182810 377548 End1 6497280 6510592 394240 56278240 183296 377856 Wr Pntr 6496768 6510470 388608 55440432 180736 371200 Rd Pntr 6496768 6509568 388608 55440432 180736 377548 Length 1 902 5237 837808 2074 6348 Number 672 674 685 695 698 701 Base 41984 183808 13498368 394240 370176 313856 End 42347 184164 14328208 395384 370392 360953 End1 42496 184320 14328320 395776 370688 360960 Wr Pntr 41984 183808 13498368 394240 370176 313856 Rd Pntr 41984 183808 14328208 394240 370176 313856 Length 363 356 829840 1144 216 47097 Number 729 742 761 783 989 991 Base 10532352 4616704 369664 6356480 44544 65536 End 13037512 4616736 369665 6492771 64544 72098 End1 13037568 4617216 370176 6493184 65024 72192 Wr Pntr 10532352 4616704 369664 6356480 44544 65536 Rd Pntr 10532352 4616704 369664 6356480 44544 72098 Length 2505160 32 1 136291 20000 6562 Number 992 993 994 995 996 997 Base 65024 43008 40448 42496 41472 184320 End 65033 43208 40478 42516 41672 185042 End1 65536 43520 40960 43008 41984 185344 Wr Pntr 65024 43008 40448 42496 41472 184320 Rd Pntr 65033 43208 40478 42516 41672 185042 Length 9 200 30 20 200 722 Number 998 999 2551 2556 9999 Base 40960 77312 14328320 15158272 15988224 End 41160 179816 15158160 15988112 16818064 End1 41472 180224 15158272 15988224 16818176 Wr Pntr 40960 77312 15158160 15988112 16818064 Rd Pntr 41160 79816 15158160 15988112 16818064 Length 200 102504 829840 829840 829840 dumping /fiocom/, unit = 2 NFiles = 48 SizExt = 0 WInBlk = 512 defal = F LstWrd = 6574592 FType=2 FMxFil=10000 Number 0 0 501 502 503 508 Base 3562163 6574569 1727608 1728608 3986578 40448 End 3985859 6574592 1728608 1734093 3986903 40478 End1 3985859 6574592 1728608 1734093 3986903 40478 Wr Pntr 3562163 6574569 1727608 1728608 3986578 40448 Rd Pntr 3562163 6574569 1727608 1728608 3986578 40448 Length 423696 23 1000 5485 325 30 Number 511 520 521 522 524 526 Base 1740441 1798092 1899049 40678 1899084 2728004 End 1767239 1798102 1899084 42480 2728004 3556924 End1 1767239 1798102 1899084 42480 2728004 3556924 Wr Pntr 1740441 1798092 1899049 40678 1899084 2728004 Rd Pntr 1740441 1798092 1899049 42480 1899084 2728004 Length 26798 10 35 1802 828920 828920 Number 528 530 532 534 536 538 Base 4036128 4459788 4883448 5307108 880288 1303948 End 4459788 4883448 5307108 5730768 1303948 1727608 End1 4459788 4883448 5307108 5730768 1303948 1727608 Wr Pntr 4036128 4459788 4883448 5307108 880288 1303948 Rd Pntr 4036128 4459788 4883448 5307108 1303948 1727608 Length 423660 423660 423660 423660 423660 423660 Number 551 552 561 562 563 565 Base 1798128 1798102 1791595 1791596 5730768 5731688 End 1798166 1798128 1791596 1798040 5731688 5732016 End1 1798166 1798128 1791596 1798040 5731688 5732016 Wr Pntr 1798128 1798102 1791595 1791596 5730768 5731688 Rd Pntr 1798128 1798102 1791595 1791596 5730768 5731688 Length 38 26 1 6444 920 328 Number 575 577 579 580 581 582 Base 1798166 1798040 4034216 4034252 5732016 5733964 End 1899049 1798092 4034252 4036128 5733964 5736724 End1 1899049 1798092 4034252 4036128 5733964 5736724 Wr Pntr 1798166 1798040 4034216 4034252 5732016 5733964 Rd Pntr 1798166 1798040 4034216 4034252 5732016 5733964 Length 100883 52 36 1876 1948 2760 Number 583 584 603 605 619 634 Base 5736724 1769313 3562162 3562161 3556924 42480 End 5736761 1769529 3562163 3562162 3562161 880288 End1 5736761 1769529 3562163 3562162 3562161 880288 Wr Pntr 5736724 1769313 3562162 3562161 3556924 42480 Rd Pntr 5736724 1769313 3562162 3562161 3556924 880288 Length 37 216 1 1 5237 837808 Number 665 670 672 674 695 698 Base 1767239 1734093 3985859 3986222 1769529 3986903 End 1769313 1740441 3986222 3986578 1770673 3987119 End1 1769313 1740441 3986222 3986578 1770673 3987119 Wr Pntr 1767239 1734093 3985859 3986222 1769529 3986903 Rd Pntr 1767239 1740441 3985859 3986222 1769529 3986903 Length 2074 6348 363 356 1144 216 Number 701 780 989 993 997 998 Base 3987119 5736761 1770673 1790673 1790873 40478 End 4034216 6574569 1790673 1790873 1791595 40678 End1 4034216 6574569 1790673 1790873 1791595 40678 Wr Pntr 3987119 5736761 1770673 1790673 1790873 40478 Rd Pntr 3987119 6574569 1770673 1790673 1790873 40678 Length 47097 837808 20000 200 722 200 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 40448 End 65536 End1 65536 Wr Pntr 40448 Rd Pntr 40448 Length 25088 Error termination in NtrErr: NtrErr Called from FileIO. Sounak Sarkar, C/O Prof.T.N.Guru Row, Solid State & Structural Chemistry Unit, Indian Institute Of Science, Bangalore-560012 sarkar.sounak009(-)gmail.com From owner-chemistry@ccl.net Tue Jun 16 09:22:00 2015 From: "Igor Filippov info%x%diversitygenie.com" To: CCL Subject: CCL: new release of Diversity Genie Message-Id: <-51450-150616091019-8019-vdhVjJICMahKraD+VYjciA**server.ccl.net> X-Original-From: "Igor Filippov" Date: Tue, 16 Jun 2015 09:10:02 -0400 Sent to CCL by: "Igor Filippov" [info_._diversitygenie.com] Dear Colleagues, We are happy to announce the release of Diversity Genie 2.0. It is a tool to analyse and manipulate SD, SMILES, and InChI files. Diversity Genie allows to visualize molecular space on a Sammon map, quickly sort and filter sets of millions of records, compute many common chemoinformatics properties, and plot graphs. The new features in 2.0 include: - Ability to map up to 5 properties on the molecular map. - New plotting functions: property histogram, ROC plot, property vs. property graph, which also include calculation of the AUC (area under the curve), mean property value, and a correlation coefficient. - Append file can now load a dataset from another tab in addition to external files. - Ability to tag a dataset (add a tag property). To download free trial for Windows, OS X, and Linux please visit http://www.diversitygenie.com/ We hope you will enjoy using Diversity Genie 2.0 and please do not hesitate to contact us with any questions or suggestions. Igor Filippov VIF Innovations, LLC Iwona Weidlich CODDES, LLC From owner-chemistry@ccl.net Tue Jun 16 10:16:01 2015 From: "Frank Oellien frank.oellien|a|gmail.com" To: CCL Subject: CCL: Final Call for Papers European Conference on Comp Chem Message-Id: <-51451-150616033447-11659-TSV2hu6xlMayg7/XHIT1vQ+/-server.ccl.net> X-Original-From: Frank Oellien Content-Type: multipart/alternative; boundary=bcaec52e604f8b774105189d9bae Date: Tue, 16 Jun 2015 09:34:42 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Oellien [frank.oellien(!)gmail.com] --bcaec52e604f8b774105189d9bae Content-Type: text/plain; charset=UTF-8 Dear Colleagues, this is the final call for abstracts for the *10. European Conference on Computational Chemistry* - EuCO-CC 2015 (Fulda, Germany / August 31 - September 3, 2015). Please submit your abstract for * oral contributions until *June 20, 2015* * poster presentations until *June 30, 2015* * research telegrams and application demonstrations until *June 30, 2015* The scientific program will be finalized within the next 2 weeks. I also would like to remind you that the early bird registration will end on June 30, 2015. We are still looking for further software vendors for our exhibition. Please find more information on our conference web page http://www.euco-cc-2015.org Best regards, Frank Oellien --bcaec52e604f8b774105189d9bae Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Colleagues,

this is the final call= for abstracts for the 10. European Conference on Computational Chemi= stry - EuCO-CC 2015 (Fulda, Germany / August 31 - September 3, 2015= ).

Please submit your abstract for=C2=A0
* oral contributions until June 20, 2015
* poster present= ations until June 30, 2015
* research telegrams and applic= ation demonstrations until June 30, 2015

Th= e scientific program will be finalized within the next 2 weeks.
<= br>
I also would like to remind you that the early bird registrat= ion will end on June 30, 2015.

We are still lookin= g for further software vendors for our exhibition.

Please find more information on our conference web page http://www.euco-cc-2015.org=C2=A0

<= /div>
Best regards,
Frank Oellien=C2=A0

<= div>
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