Entering Gaussian System, Link 0=g94 Input=bepyrene.com Output=bepyrene.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-22014.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 22019. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 14-Aug-1900 *************************************** %rwf=/itchy-tmp/bepyrene %int=/itchy-tmp/bepyrene %d2e=/itchy-tmp/bepyrene %chk=/itchy-tmp/bepyrene %nproc=4 This run will use up to 4 processors. Default route: MaxDisk=1800000000 ---------------- # RHF/6-31G* opt ---------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 7//1,2,3,16; 1//3(-5); 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- benzo[e]pyrene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -1.44341 0.12868 -0.5956 C 0 -1.10455 -1.23421 -0.74956 C 0 0.20177 -1.72426 -0.29124 C 0 1.10545 -0.82234 0.32938 C 0 0.75896 0.57007 0.48705 C 0 -0.49004 1.05923 0.02219 C 0 2.36238 -1.27394 0.78905 C 0 3.28221 -0.36093 1.42728 C 0 2.95569 0.95 1.57571 C 0 1.68549 1.44432 1.09706 C 0 1.38284 2.81207 1.24045 C 0 0.17091 3.29718 0.77499 C 0 -0.74999 2.42813 0.17514 C 0 0.61337 -3.05577 -0.44197 C 0 1.86308 -3.50278 0.00679 C 0 2.73608 -2.6216 0.625 C 0 -2.71295 0.56117 -1.04182 C 0 -3.6246 -0.30545 -1.62935 C 0 -3.28967 -1.65356 -1.78159 C 0 -2.05092 -2.10066 -1.34255 H 0 4.25909 -0.7173 1.7935 H 0 3.674 1.63265 2.05879 H 0 2.10002 3.50488 1.70963 H 0 -0.06604 4.36926 0.87654 H 0 -1.6842 2.89311 -0.16965 H 0 -0.01639 -3.81731 -0.92296 H 0 2.15564 -4.55655 -0.13307 H 0 3.71657 -2.98413 0.97403 H 0 -3.04727 1.60361 -0.94492 H 0 -4.60706 0.06024 -1.96959 H 0 -4.00827 -2.3517 -2.24123 H 0 -1.85867 -3.17334 -1.48462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4128 estimate D2E/DX2 ! ! R2 R(3,2) 1.4686 estimate D2E/DX2 ! ! R3 R(4,3) 1.4196 estimate D2E/DX2 ! ! R4 R(5,4) 1.4435 estimate D2E/DX2 ! ! R5 R(6,1) 1.4685 estimate D2E/DX2 ! ! R6 R(6,5) 1.4196 estimate D2E/DX2 ! ! R7 R(7,4) 1.4125 estimate D2E/DX2 ! ! R8 R(8,7) 1.4446 estimate D2E/DX2 ! ! R9 R(9,8) 1.3591 estimate D2E/DX2 ! ! R10 R(10,5) 1.4124 estimate D2E/DX2 ! ! R11 R(10,9) 1.4446 estimate D2E/DX2 ! ! R12 R(11,10) 1.4082 estimate D2E/DX2 ! ! R13 R(12,11) 1.3859 estimate D2E/DX2 ! ! R14 R(13,6) 1.4017 estimate D2E/DX2 ! ! R15 R(13,12) 1.4011 estimate D2E/DX2 ! ! R16 R(14,3) 1.4018 estimate D2E/DX2 ! ! R17 R(15,14) 1.4011 estimate D2E/DX2 ! ! R18 R(16,7) 1.4081 estimate D2E/DX2 ! ! R19 R(16,15) 1.3859 estimate D2E/DX2 ! ! R20 R(17,1) 1.4135 estimate D2E/DX2 ! ! R21 R(18,17) 1.3883 estimate D2E/DX2 ! ! R22 R(19,18) 1.3974 estimate D2E/DX2 ! ! R23 R(20,2) 1.4135 estimate D2E/DX2 ! ! R24 R(20,19) 1.3882 estimate D2E/DX2 ! ! R25 R(21,8) 1.1025 estimate D2E/DX2 ! ! R26 R(22,9) 1.1024 estimate D2E/DX2 ! ! R27 R(23,11) 1.102 estimate D2E/DX2 ! ! R28 R(24,12) 1.1026 estimate D2E/DX2 ! ! R29 R(25,13) 1.099 estimate D2E/DX2 ! ! R30 R(26,14) 1.099 estimate D2E/DX2 ! ! R31 R(27,15) 1.1025 estimate D2E/DX2 ! ! R32 R(28,16) 1.1021 estimate D2E/DX2 ! ! R33 R(29,17) 1.099 estimate D2E/DX2 ! ! R34 R(30,18) 1.1021 estimate D2E/DX2 ! ! R35 R(31,19) 1.1023 estimate D2E/DX2 ! ! R36 R(32,20) 1.099 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.0825 estimate D2E/DX2 ! ! A2 A(2,3,4) 119.3853 estimate D2E/DX2 ! ! A3 A(3,4,5) 120.5166 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0945 estimate D2E/DX2 ! ! A5 A(4,5,6) 120.5169 estimate D2E/DX2 ! ! A6 A(1,6,5) 119.3788 estimate D2E/DX2 ! ! A7 A(3,4,7) 120.3723 estimate D2E/DX2 ! ! A8 A(5,4,7) 119.108 estimate D2E/DX2 ! ! A9 A(4,7,8) 120.5511 estimate D2E/DX2 ! ! A10 A(7,8,9) 120.3227 estimate D2E/DX2 ! ! A11 A(4,5,10) 119.1292 estimate D2E/DX2 ! ! A12 A(6,5,10) 120.3501 estimate D2E/DX2 ! ! A13 A(8,9,10) 120.3387 estimate D2E/DX2 ! ! A14 A(5,10,9) 120.537 estimate D2E/DX2 ! ! A15 A(5,10,11) 120.2791 estimate D2E/DX2 ! ! A16 A(9,10,11) 119.1833 estimate D2E/DX2 ! ! A17 A(10,11,12) 119.5859 estimate D2E/DX2 ! ! A18 A(1,6,13) 122.9798 estimate D2E/DX2 ! ! A19 A(5,6,13) 117.6409 estimate D2E/DX2 ! ! A20 A(11,12,13) 120.0946 estimate D2E/DX2 ! ! A21 A(6,13,12) 122.0429 estimate D2E/DX2 ! ! A22 A(2,3,14) 122.9968 estimate D2E/DX2 ! ! A23 A(4,3,14) 117.6172 estimate D2E/DX2 ! ! A24 A(3,14,15) 122.0403 estimate D2E/DX2 ! ! A25 A(4,7,16) 120.2816 estimate D2E/DX2 ! ! A26 A(8,7,16) 119.1668 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1244 estimate D2E/DX2 ! ! A28 A(7,16,15) 119.5582 estimate D2E/DX2 ! ! A29 A(2,1,17) 118.4369 estimate D2E/DX2 ! ! A30 A(6,1,17) 121.4679 estimate D2E/DX2 ! ! A31 A(1,17,18) 122.1682 estimate D2E/DX2 ! ! A32 A(17,18,19) 119.4018 estimate D2E/DX2 ! ! A33 A(1,2,20) 118.4549 estimate D2E/DX2 ! ! A34 A(3,2,20) 121.4616 estimate D2E/DX2 ! ! A35 A(18,19,20) 119.3485 estimate D2E/DX2 ! ! A36 A(2,20,19) 122.1872 estimate D2E/DX2 ! ! A37 A(7,8,21) 120.4413 estimate D2E/DX2 ! ! A38 A(9,8,21) 119.2348 estimate D2E/DX2 ! ! A39 A(8,9,22) 119.248 estimate D2E/DX2 ! ! A40 A(10,9,22) 120.4118 estimate D2E/DX2 ! ! A41 A(10,11,23) 120.9385 estimate D2E/DX2 ! ! A42 A(12,11,23) 119.4733 estimate D2E/DX2 ! ! A43 A(11,12,24) 119.8226 estimate D2E/DX2 ! ! A44 A(13,12,24) 120.0827 estimate D2E/DX2 ! ! A45 A(6,13,25) 122.4513 estimate D2E/DX2 ! ! A46 A(12,13,25) 115.5052 estimate D2E/DX2 ! ! A47 A(3,14,26) 122.4777 estimate D2E/DX2 ! ! A48 A(15,14,26) 115.4813 estimate D2E/DX2 ! ! A49 A(14,15,27) 120.0655 estimate D2E/DX2 ! ! A50 A(16,15,27) 119.81 estimate D2E/DX2 ! ! A51 A(7,16,28) 120.9337 estimate D2E/DX2 ! ! A52 A(15,16,28) 119.5062 estimate D2E/DX2 ! ! A53 A(1,17,29) 122.3855 estimate D2E/DX2 ! ! A54 A(18,17,29) 115.446 estimate D2E/DX2 ! ! A55 A(17,18,30) 120.5897 estimate D2E/DX2 ! ! A56 A(19,18,30) 120.0077 estimate D2E/DX2 ! ! A57 A(18,19,31) 120.0122 estimate D2E/DX2 ! ! A58 A(20,19,31) 120.6384 estimate D2E/DX2 ! ! A59 A(2,20,32) 122.3726 estimate D2E/DX2 ! ! A60 A(19,20,32) 115.4398 estimate D2E/DX2 ! ! D1 D(3,2,1,6) 0.0455 estimate D2E/DX2 ! ! D2 D(3,2,1,17) -179.6334 estimate D2E/DX2 ! ! D3 D(20,2,1,6) 179.6838 estimate D2E/DX2 ! ! D4 D(20,2,1,17) 0.0049 estimate D2E/DX2 ! ! D5 D(4,3,2,1) 1.2324 estimate D2E/DX2 ! ! D6 D(4,3,2,20) -178.3948 estimate D2E/DX2 ! ! D7 D(14,3,2,1) -178.4555 estimate D2E/DX2 ! ! D8 D(14,3,2,20) 1.9174 estimate D2E/DX2 ! ! D9 D(5,4,3,2) -1.2169 estimate D2E/DX2 ! ! D10 D(5,4,3,14) 178.4876 estimate D2E/DX2 ! ! D11 D(7,4,3,2) 179.4204 estimate D2E/DX2 ! ! D12 D(7,4,3,14) -0.875 estimate D2E/DX2 ! ! D13 D(6,5,4,3) -0.0897 estimate D2E/DX2 ! ! D14 D(6,5,4,7) 179.281 estimate D2E/DX2 ! ! D15 D(10,5,4,3) -179.3881 estimate D2E/DX2 ! ! D16 D(10,5,4,7) -0.0175 estimate D2E/DX2 ! ! D17 D(5,6,1,2) -1.345 estimate D2E/DX2 ! ! D18 D(5,6,1,17) 178.324 estimate D2E/DX2 ! ! D19 D(13,6,1,2) 178.401 estimate D2E/DX2 ! ! D20 D(13,6,1,17) -1.93 estimate D2E/DX2 ! ! D21 D(1,6,5,4) 1.3717 estimate D2E/DX2 ! ! D22 D(1,6,5,10) -179.3384 estimate D2E/DX2 ! ! D23 D(13,6,5,4) -178.3878 estimate D2E/DX2 ! ! D24 D(13,6,5,10) 0.9021 estimate D2E/DX2 ! ! D25 D(8,7,4,3) -179.6836 estimate D2E/DX2 ! ! D26 D(8,7,4,5) 0.9448 estimate D2E/DX2 ! ! D27 D(16,7,4,3) 0.5755 estimate D2E/DX2 ! ! D28 D(16,7,4,5) -178.7961 estimate D2E/DX2 ! ! D29 D(9,8,7,4) -0.9505 estimate D2E/DX2 ! ! D30 D(9,8,7,16) 178.7932 estimate D2E/DX2 ! ! D31 D(21,8,7,4) 179.4489 estimate D2E/DX2 ! ! D32 D(21,8,7,16) -0.8073 estimate D2E/DX2 ! ! D33 D(10,9,8,7) 0.006 estimate D2E/DX2 ! ! D34 D(10,9,8,21) 179.6113 estimate D2E/DX2 ! ! D35 D(22,9,8,7) -179.5577 estimate D2E/DX2 ! ! D36 D(22,9,8,21) 0.0476 estimate D2E/DX2 ! ! D37 D(9,10,5,4) -0.9152 estimate D2E/DX2 ! ! D38 D(9,10,5,6) 179.7851 estimate D2E/DX2 ! ! D39 D(11,10,5,4) 178.8057 estimate D2E/DX2 ! ! D40 D(11,10,5,6) -0.4939 estimate D2E/DX2 ! ! D41 D(5,10,9,8) 0.9321 estimate D2E/DX2 ! ! D42 D(5,10,9,22) -179.5092 estimate D2E/DX2 ! ! D43 D(11,10,9,8) -178.7918 estimate D2E/DX2 ! ! D44 D(11,10,9,22) 0.7668 estimate D2E/DX2 ! ! D45 D(12,11,10,5) -0.2148 estimate D2E/DX2 ! ! D46 D(12,11,10,9) 179.5099 estimate D2E/DX2 ! ! D47 D(23,11,10,5) -179.6572 estimate D2E/DX2 ! ! D48 D(23,11,10,9) 0.0675 estimate D2E/DX2 ! ! D49 D(13,12,11,10) 0.4874 estimate D2E/DX2 ! ! D50 D(13,12,11,23) 179.938 estimate D2E/DX2 ! ! D51 D(24,12,11,10) -179.4152 estimate D2E/DX2 ! ! D52 D(24,12,11,23) 0.0355 estimate D2E/DX2 ! ! D53 D(12,13,6,1) 179.6102 estimate D2E/DX2 ! ! D54 D(12,13,6,5) -0.6396 estimate D2E/DX2 ! ! D55 D(25,13,6,1) -0.6715 estimate D2E/DX2 ! ! D56 D(25,13,6,5) 179.0786 estimate D2E/DX2 ! ! D57 D(6,13,12,11) -0.0521 estimate D2E/DX2 ! ! D58 D(6,13,12,24) 179.8502 estimate D2E/DX2 ! ! D59 D(25,13,12,11) -179.7887 estimate D2E/DX2 ! ! D60 D(25,13,12,24) 0.1136 estimate D2E/DX2 ! ! D61 D(15,14,3,2) -179.792 estimate D2E/DX2 ! ! D62 D(15,14,3,4) 0.515 estimate D2E/DX2 ! ! D63 D(26,14,3,2) 0.543 estimate D2E/DX2 ! ! D64 D(26,14,3,4) -179.15 estimate D2E/DX2 ! ! D65 D(16,15,14,3) 0.165 estimate D2E/DX2 ! ! D66 D(16,15,14,26) 179.852 estimate D2E/DX2 ! ! D67 D(27,15,14,3) -179.6976 estimate D2E/DX2 ! ! D68 D(27,15,14,26) -0.0107 estimate D2E/DX2 ! ! D69 D(15,16,7,4) 0.1194 estimate D2E/DX2 ! ! D70 D(15,16,7,8) -179.6251 estimate D2E/DX2 ! ! D71 D(28,16,7,4) 179.6232 estimate D2E/DX2 ! ! D72 D(28,16,7,8) -0.1212 estimate D2E/DX2 ! ! D73 D(7,16,15,14) -0.4872 estimate D2E/DX2 ! ! D74 D(7,16,15,27) 179.3759 estimate D2E/DX2 ! ! D75 D(28,16,15,14) 179.9982 estimate D2E/DX2 ! ! D76 D(28,16,15,27) -0.1352 estimate D2E/DX2 ! ! D77 D(18,17,1,2) -0.4137 estimate D2E/DX2 ! ! D78 D(18,17,1,6) 179.912 estimate D2E/DX2 ! ! D79 D(29,17,1,2) 179.3785 estimate D2E/DX2 ! ! D80 D(29,17,1,6) -0.2957 estimate D2E/DX2 ! ! D81 D(19,18,17,1) 0.4245 estimate D2E/DX2 ! ! D82 D(19,18,17,29) -179.3812 estimate D2E/DX2 ! ! D83 D(30,18,17,1) -179.8938 estimate D2E/DX2 ! ! D84 D(30,18,17,29) 0.3005 estimate D2E/DX2 ! ! D85 D(20,19,18,17) -0.0189 estimate D2E/DX2 ! ! D86 D(20,19,18,30) -179.7025 estimate D2E/DX2 ! ! D87 D(31,19,18,17) 179.6337 estimate D2E/DX2 ! ! D88 D(31,19,18,30) -0.05 estimate D2E/DX2 ! ! D89 D(19,20,2,1) 0.3965 estimate D2E/DX2 ! ! D90 D(19,20,2,3) 179.9704 estimate D2E/DX2 ! ! D91 D(32,20,2,1) -179.397 estimate D2E/DX2 ! ! D92 D(32,20,2,3) 0.2361 estimate D2E/DX2 ! ! D93 D(2,20,19,18) -0.393 estimate D2E/DX2 ! ! D94 D(2,20,19,31) 179.9567 estimate D2E/DX2 ! ! D95 D(32,20,19,18) 179.4138 estimate D2E/DX2 ! ! D96 D(32,20,19,31) -0.2365 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 192 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.443405 0.128677 -0.595596 2 6 -1.104553 -1.234207 -0.749557 3 6 0.201767 -1.724258 -0.291245 4 6 1.105453 -0.822342 0.329376 5 6 0.758957 0.570068 0.487045 6 6 -0.490036 1.059235 0.022186 7 6 2.362381 -1.273941 0.789047 8 6 3.282211 -0.360931 1.427277 9 6 2.955688 0.949997 1.575714 10 6 1.685486 1.444321 1.097061 11 6 1.382843 2.812073 1.240448 12 6 0.170914 3.297180 0.774994 13 6 -0.749985 2.428131 0.175140 14 6 0.613373 -3.055771 -0.441971 15 6 1.863083 -3.502777 0.006790 16 6 2.736084 -2.621597 0.625000 17 6 -2.712952 0.561172 -1.041824 18 6 -3.624603 -0.305450 -1.629349 19 6 -3.289673 -1.653564 -1.781586 20 6 -2.050919 -2.100662 -1.342545 21 1 4.259094 -0.717300 1.793503 22 1 3.673996 1.632645 2.058792 23 1 2.100021 3.504883 1.709625 24 1 -0.066040 4.369263 0.876541 25 1 -1.684204 2.893112 -0.169647 26 1 -0.016388 -3.817307 -0.922958 27 1 2.155640 -4.556549 -0.133072 28 1 3.716568 -2.984131 0.974030 29 1 -3.047272 1.603607 -0.944916 30 1 -4.607056 0.060242 -1.969589 31 1 -4.008270 -2.351700 -2.241226 32 1 -1.858673 -3.173340 -1.484619 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412791 0.000000 3 C 2.496515 1.468561 0.000000 4 C 2.873445 2.493563 1.419603 0.000000 5 C 2.493459 2.873545 2.485986 1.443511 0.000000 6 C 1.468504 2.496617 2.885249 2.486017 1.419634 7 C 4.285858 3.793219 2.457248 1.412483 2.462223 8 C 5.163640 4.974426 3.781681 2.481242 2.849141 9 C 4.974050 5.163641 4.268636 2.849195 2.480962 10 C 3.792884 4.285887 3.764134 2.462426 1.412407 11 C 4.308056 5.149722 4.931463 3.757123 2.446106 12 C 3.811031 4.948186 5.133484 4.247635 2.804612 13 C 2.522371 3.793877 4.285520 3.745933 2.413833 14 C 3.794028 2.522692 1.401808 2.413571 3.745794 15 C 4.948049 3.811212 2.451923 2.804068 4.247094 16 C 5.149950 4.308683 2.840332 2.446154 3.756965 17 C 1.413478 2.428117 3.779173 4.286551 3.793636 18 C 2.452496 2.826177 4.294723 5.145601 4.945832 19 C 2.826953 2.452691 3.796876 4.946132 5.146128 20 C 2.428365 1.413502 2.514261 3.793693 4.286677 21 H 6.240350 5.958444 4.671407 3.478527 3.951596 22 H 5.957809 6.240208 5.371019 3.951614 3.478061 23 H 5.410053 6.227025 5.911917 4.649638 3.450550 24 H 4.695412 5.926346 6.210189 5.350191 3.907200 25 H 2.807404 4.207975 4.989166 4.672880 3.434649 26 H 4.208840 2.808305 2.197159 3.434630 4.673150 27 H 5.926078 4.695409 3.444490 3.906540 5.349530 28 H 6.227248 5.410748 3.942338 3.450628 4.649403 29 H 2.206770 3.444635 4.696619 4.975357 4.195962 30 H 3.449816 3.928308 5.396856 6.220688 5.923603 31 H 3.929237 3.450426 4.681936 5.924280 6.221466 32 H 3.444724 2.206638 2.787363 4.195690 4.975193 6 7 8 9 10 6 C 0.000000 7 C 3.764050 0.000000 8 C 4.268606 1.444649 0.000000 9 C 3.781322 2.432439 1.359111 0.000000 10 C 2.456938 2.818157 2.432593 1.444603 0.000000 11 C 2.839767 4.225964 3.702764 2.460401 1.408154 12 C 2.451932 5.069307 4.846382 3.728993 2.414693 13 C 1.401729 4.875350 5.060170 4.228298 2.783764 14 C 4.285584 2.783766 4.228350 5.060007 4.875333 15 C 5.133163 2.414319 3.728660 4.845875 5.068926 16 C 4.931507 1.408099 2.460186 3.702481 4.225907 17 C 2.514267 5.699012 6.548947 6.255891 4.970014 18 C 3.796767 6.529211 7.553153 7.426224 6.220294 19 C 4.295444 6.220770 7.426800 7.553445 6.529602 20 C 3.779391 4.970349 6.256265 6.548959 5.699062 21 H 5.371022 2.217273 1.102461 2.127482 3.432360 22 H 4.670731 3.432321 2.127593 1.102424 2.216882 23 H 3.941705 4.873752 4.052383 2.697692 2.189290 24 H 3.444703 6.144155 5.821411 4.616391 3.416395 25 H 2.196803 5.887128 6.148515 5.324526 3.880510 26 H 4.989820 3.880491 5.324556 6.148478 5.887409 27 H 6.209729 3.415927 4.615957 5.820831 6.143673 28 H 5.911881 2.189244 2.697272 4.051953 4.873563 29 H 2.787666 6.367987 7.039110 6.543417 5.156941 30 H 4.681347 7.613355 8.599803 8.399758 7.135552 31 H 5.397729 7.136478 8.400725 8.600404 7.613987 32 H 4.696629 5.156992 6.543506 7.038865 6.367804 11 12 13 14 15 11 C 0.000000 12 C 1.385911 0.000000 13 C 2.414798 1.401116 0.000000 14 C 6.152578 6.483576 5.684431 0.000000 15 C 6.452122 7.049325 6.483220 1.401062 0.000000 16 C 5.633366 6.452481 6.152626 2.415127 1.385927 17 C 5.201044 4.370727 2.969811 4.950408 6.209297 18 C 6.559665 5.758972 4.357990 5.189853 6.558548 19 C 7.134915 6.559088 5.190282 4.358270 5.759234 20 C 6.526679 6.209445 4.950330 2.970138 4.371046 21 H 4.586411 5.819504 6.132186 4.874123 4.085596 22 H 2.703723 4.085388 4.873659 6.132086 5.819165 23 H 1.102024 2.153632 3.411242 7.062696 7.215475 24 H 2.157900 1.102643 2.174336 7.571737 8.151503 25 H 3.376642 2.120632 1.099023 6.382964 7.315858 26 H 7.112443 7.316697 6.383532 1.099038 2.120323 27 H 7.535275 8.151367 7.571222 2.174015 1.102536 28 H 6.254057 7.215687 7.062641 3.411746 2.154055 29 H 5.085482 4.022810 2.685497 5.946686 7.147901 30 H 7.331835 6.390579 5.008369 6.268655 7.646167 31 H 8.237154 7.646764 6.269133 5.009253 6.391505 32 H 7.332025 7.147916 5.946467 2.685507 4.022971 16 17 18 19 20 16 C 0.000000 17 C 6.526892 0.000000 18 C 7.134772 1.388282 0.000000 19 C 6.560373 2.405184 1.397414 0.000000 20 C 5.201731 2.759362 2.404480 1.388224 0.000000 21 H 2.703943 7.634330 8.604546 8.404864 7.180860 22 H 4.586285 7.180180 8.404055 8.604671 7.634221 23 H 6.254178 6.276991 7.644521 8.236925 7.613684 24 H 7.535735 5.018747 6.387159 7.330204 7.122080 25 H 7.112132 2.693874 4.015803 5.084107 5.142757 26 H 3.376685 5.143604 5.084422 4.016643 2.694854 27 H 2.157690 7.121804 7.329522 6.387202 5.018899 28 H 1.102090 7.613906 8.236850 7.645341 6.277814 29 H 7.332407 1.099014 2.108615 3.371637 3.856480 30 H 8.236860 2.167789 1.102138 2.169787 3.405367 31 H 7.333103 3.406059 2.169961 1.102291 2.168380 32 H 5.085932 3.856480 3.371090 2.108476 1.098991 21 22 23 24 25 21 H 0.000000 22 H 2.436177 0.000000 23 H 4.742938 2.470747 0.000000 24 H 6.739490 4.782747 2.476490 0.000000 25 H 7.225775 5.938436 4.269225 2.427341 0.000000 26 H 5.938767 7.225769 8.063755 8.382159 6.955488 27 H 4.782891 6.739124 8.269541 9.253394 8.381121 28 H 2.470707 4.742693 6.727676 8.269827 8.063394 29 H 8.140549 7.361966 6.095577 4.455817 2.030226 30 H 9.663025 9.342169 8.389699 6.876696 4.450619 31 H 9.343426 9.663455 9.339165 8.392437 6.099244 32 H 7.362424 8.140251 8.394827 8.104287 6.209785 26 27 28 29 30 26 H 0.000000 27 H 2.426542 0.000000 28 H 4.269392 2.476826 0.000000 29 H 6.210720 8.104129 8.395191 0.000000 30 H 6.099595 8.391759 9.338941 2.421747 0.000000 31 H 4.452073 6.877460 8.391124 4.271813 2.499959 32 H 2.030805 4.455856 6.096234 4.952097 4.271400 31 32 31 H 0.000000 32 H 2.422460 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.629469 0.706421 0.000104 2 6 1.629647 -0.706370 0.000031 3 6 0.359012 -1.442641 0.007999 4 6 -0.863844 -0.721851 -0.010864 5 6 -0.863917 0.721660 -0.011244 6 6 0.358858 1.442608 0.009156 7 6 -2.097889 -1.409028 -0.015973 8 6 -3.344528 -0.679492 -0.042022 9 6 -3.344326 0.679619 -0.042494 10 6 -2.097711 1.409128 -0.017088 11 6 -2.126287 2.816773 0.007758 12 6 -0.935416 3.524845 0.042540 13 6 0.288127 2.842154 0.042540 14 6 0.287905 -2.842277 0.040066 15 6 -0.935846 -3.524480 0.042800 16 6 -2.126896 -2.816592 0.009821 17 6 2.872215 1.379663 -0.015644 18 6 4.081847 0.698437 -0.022554 19 6 4.082221 -0.698977 -0.022775 20 6 2.872373 -1.379700 -0.015679 21 1 -4.306553 -1.217784 -0.055110 22 1 -4.306044 1.218393 -0.055155 23 1 -3.082782 3.364106 0.009142 24 1 -0.953394 4.626952 0.071842 25 1 1.184435 3.477315 0.074969 26 1 1.183795 -3.478171 0.070123 27 1 -0.953859 -4.626442 0.073495 28 1 -3.083667 -3.363569 0.012342 29 1 2.947650 2.476030 -0.026614 30 1 5.036046 1.249891 -0.033104 31 1 5.036794 -1.250068 -0.034334 32 1 2.947494 -2.476067 -0.026451 ---------------------------------------------------------- Rotational constants (GHZ): 0.5146281 0.3833659 0.2197381 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1367.7870857840 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.183D-04 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 SCF Done: E(RHF) = -764.409580233 A.U. after 16 cycles Convg = 0.6872D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.25226 -11.25143 -11.25090 -11.25065 -11.24701 Alpha occ. eigenvalues -- -11.24635 -11.24548 -11.24525 -11.24026 -11.23993 Alpha occ. eigenvalues -- -11.23980 -11.23941 -11.23940 -11.23882 -11.23849 Alpha occ. eigenvalues -- -11.23847 -11.23845 -11.23749 -11.23742 -11.23741 Alpha occ. eigenvalues -- -1.19896 -1.15306 -1.14396 -1.09251 -1.06639 Alpha occ. eigenvalues -- -1.04946 -1.01072 -1.00297 -0.98009 -0.96437 Alpha occ. eigenvalues -- -0.85921 -0.85245 -0.85010 -0.84323 -0.79229 Alpha occ. eigenvalues -- -0.75682 -0.73046 -0.72127 -0.68567 -0.67234 Alpha occ. eigenvalues -- -0.64827 -0.64352 -0.63521 -0.61243 -0.59930 Alpha occ. eigenvalues -- -0.58536 -0.58341 -0.58112 -0.56363 -0.56026 Alpha occ. eigenvalues -- -0.54867 -0.52571 -0.51054 -0.51030 -0.50409 Alpha occ. eigenvalues -- -0.49964 -0.49238 -0.46179 -0.46130 -0.42787 Alpha occ. eigenvalues -- -0.39030 -0.37692 -0.33013 -0.32138 -0.28383 Alpha occ. eigenvalues -- -0.25861 Alpha virt. eigenvalues -- 0.07259 0.09534 0.12072 0.13274 0.19308 Alpha virt. eigenvalues -- 0.21488 0.22937 0.23777 0.24321 0.25574 Alpha virt. eigenvalues -- 0.26757 0.27626 0.29466 0.29708 0.31595 Alpha virt. eigenvalues -- 0.31883 0.34597 0.35565 0.37201 0.37810 Alpha virt. eigenvalues -- 0.38911 0.40820 0.41306 0.42752 0.44368 Alpha virt. eigenvalues -- 0.45666 0.46888 0.47700 0.48645 0.49037 Alpha virt. eigenvalues -- 0.49482 0.52276 0.52675 0.54715 0.57541 Alpha virt. eigenvalues -- 0.60281 0.64917 0.66727 0.68129 0.70897 Alpha virt. eigenvalues -- 0.71473 0.71945 0.72699 0.73137 0.75035 Alpha virt. eigenvalues -- 0.75191 0.75670 0.75847 0.76628 0.77453 Alpha virt. eigenvalues -- 0.78030 0.78612 0.79292 0.80081 0.80414 Alpha virt. eigenvalues -- 0.80558 0.81317 0.82079 0.82711 0.83427 Alpha virt. eigenvalues -- 0.83863 0.84100 0.84130 0.84569 0.84658 Alpha virt. eigenvalues -- 0.84978 0.85195 0.85951 0.86800 0.87926 Alpha virt. eigenvalues -- 0.88290 0.90250 0.91142 0.93023 0.93895 Alpha virt. eigenvalues -- 0.94507 0.95877 1.00533 1.00552 1.02036 Alpha virt. eigenvalues -- 1.05161 1.06166 1.07845 1.08537 1.08653 Alpha virt. eigenvalues -- 1.09805 1.10187 1.10766 1.11650 1.11945 Alpha virt. eigenvalues -- 1.12164 1.13744 1.13834 1.16525 1.17502 Alpha virt. eigenvalues -- 1.18683 1.20551 1.20755 1.20923 1.21805 Alpha virt. eigenvalues -- 1.22566 1.22764 1.24229 1.24598 1.26261 Alpha virt. eigenvalues -- 1.27178 1.29491 1.32238 1.34294 1.34955 Alpha virt. eigenvalues -- 1.37601 1.38129 1.40798 1.41315 1.42992 Alpha virt. eigenvalues -- 1.44580 1.46741 1.47311 1.48154 1.48667 Alpha virt. eigenvalues -- 1.50528 1.51430 1.51701 1.54367 1.54654 Alpha virt. eigenvalues -- 1.57315 1.61050 1.62728 1.65464 1.66967 Alpha virt. eigenvalues -- 1.68113 1.69444 1.72123 1.73375 1.74261 Alpha virt. eigenvalues -- 1.74792 1.75124 1.75803 1.76951 1.76962 Alpha virt. eigenvalues -- 1.77378 1.77427 1.78479 1.78671 1.80071 Alpha virt. eigenvalues -- 1.82758 1.84893 1.88770 1.97213 2.00818 Alpha virt. eigenvalues -- 2.02516 2.02865 2.03608 2.07782 2.07995 Alpha virt. eigenvalues -- 2.08757 2.11324 2.11789 2.14054 2.14532 Alpha virt. eigenvalues -- 2.14767 2.16042 2.20029 2.20331 2.22597 Alpha virt. eigenvalues -- 2.23236 2.24580 2.25380 2.25415 2.26456 Alpha virt. eigenvalues -- 2.27665 2.29069 2.30764 2.31016 2.31855 Alpha virt. eigenvalues -- 2.38803 2.39200 2.40191 2.42789 2.44427 Alpha virt. eigenvalues -- 2.44991 2.46395 2.47664 2.49622 2.53121 Alpha virt. eigenvalues -- 2.54243 2.55169 2.55609 2.55893 2.58068 Alpha virt. eigenvalues -- 2.60082 2.60161 2.60947 2.61006 2.63144 Alpha virt. eigenvalues -- 2.64102 2.65445 2.67225 2.68720 2.69541 Alpha virt. eigenvalues -- 2.72002 2.72430 2.73930 2.75131 2.84270 Alpha virt. eigenvalues -- 2.86549 2.87172 2.94184 2.95563 2.96176 Alpha virt. eigenvalues -- 2.98567 2.99300 3.00280 3.00472 3.01709 Alpha virt. eigenvalues -- 3.06008 3.06135 3.07118 3.08068 3.09643 Alpha virt. eigenvalues -- 3.13479 3.15139 3.18589 3.20722 3.22840 Alpha virt. eigenvalues -- 3.25509 3.26957 3.28717 3.31065 3.32690 Alpha virt. eigenvalues -- 3.36851 3.48494 3.51760 3.63086 3.72726 Alpha virt. eigenvalues -- 3.73912 3.89472 3.97934 4.49403 4.51124 Alpha virt. eigenvalues -- 4.51618 4.52423 4.52761 4.53594 4.56610 Alpha virt. eigenvalues -- 4.56996 4.58703 4.59292 4.67193 4.71267 Alpha virt. eigenvalues -- 4.76734 4.77244 4.85250 4.85432 4.91338 Alpha virt. eigenvalues -- 5.08974 5.12830 5.39199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760904 0.550948 -0.027769 -0.028850 -0.020851 0.394986 2 C 0.550948 4.760876 0.395021 -0.020893 -0.028836 -0.027789 3 C -0.027769 0.395021 4.742504 0.521255 -0.039950 -0.026080 4 C -0.028850 -0.020893 0.521255 4.804796 0.433426 -0.039961 5 C -0.020851 -0.028836 -0.039950 0.433426 4.804805 0.521180 6 C 0.394986 -0.027789 -0.026080 -0.039961 0.521180 4.742602 7 C -0.000415 0.005894 -0.038718 0.561538 -0.044527 0.004894 8 C 0.000028 -0.000144 0.005940 -0.020723 -0.034448 -0.000865 9 C -0.000145 0.000028 -0.000867 -0.034435 -0.020708 0.005946 10 C 0.005903 -0.000414 0.004893 -0.044596 0.561596 -0.038711 11 C -0.000429 0.000069 -0.000169 0.007638 -0.023573 -0.038329 12 C 0.003537 -0.000200 0.000065 -0.001292 -0.033708 -0.024040 13 C -0.057720 0.004425 -0.000389 0.007979 -0.036397 0.550824 14 C 0.004425 -0.057695 0.550690 -0.036368 0.007983 -0.000388 15 C -0.000200 0.003533 -0.024061 -0.033726 -0.001291 0.000065 16 C 0.000069 -0.000430 -0.038304 -0.023544 0.007640 -0.000169 17 C 0.529912 -0.036076 0.006862 -0.000508 0.004633 -0.053578 18 C -0.028985 -0.029752 -0.000595 0.000091 -0.000247 0.003790 19 C -0.029726 -0.028945 0.003791 -0.000247 0.000091 -0.000596 20 C -0.036062 0.529919 -0.053562 0.004631 -0.000509 0.006859 21 H 0.000000 0.000001 -0.000101 0.000482 0.000680 0.000014 22 H 0.000001 0.000000 0.000014 0.000680 0.000489 -0.000101 23 H 0.000010 0.000000 0.000002 -0.000114 0.000399 0.000525 24 H -0.000111 0.000002 0.000000 0.000014 0.000791 0.000183 25 H -0.001594 -0.000022 0.000010 -0.000126 0.000756 -0.023323 26 H -0.000022 -0.001580 -0.023291 0.000754 -0.000126 0.000010 27 H 0.000002 -0.000111 0.000186 0.000792 0.000014 0.000000 28 H 0.000000 0.000010 0.000524 0.000397 -0.000114 0.000002 29 H -0.024334 0.001140 -0.000103 0.000011 -0.000056 -0.002421 30 H 0.000479 0.000468 0.000008 0.000000 0.000002 -0.000098 31 H 0.000468 0.000470 -0.000097 0.000002 0.000000 0.000008 32 H 0.001141 -0.024346 -0.002428 -0.000056 0.000011 -0.000103 7 8 9 10 11 12 1 C -0.000415 0.000028 -0.000145 0.005903 -0.000429 0.003537 2 C 0.005894 -0.000144 0.000028 -0.000414 0.000069 -0.000200 3 C -0.038718 0.005940 -0.000867 0.004893 -0.000169 0.000065 4 C 0.561538 -0.020723 -0.034435 -0.044596 0.007638 -0.001292 5 C -0.044527 -0.034448 -0.020708 0.561596 -0.023573 -0.033708 6 C 0.004894 -0.000865 0.005946 -0.038711 -0.038329 -0.024040 7 C 4.717322 0.435266 -0.039918 -0.019326 -0.000030 0.000049 8 C 0.435266 4.957367 0.596569 -0.039928 0.004068 -0.000251 9 C -0.039918 0.596569 4.957357 0.435293 -0.058024 0.004036 10 C -0.019326 -0.039928 0.435293 4.717302 0.518159 -0.035208 11 C -0.000030 0.004068 -0.058024 0.518159 4.966836 0.538907 12 C 0.000049 -0.000251 0.004036 -0.035208 0.538907 4.915013 13 C -0.000169 0.000088 -0.000237 -0.038626 -0.040554 0.512384 14 C -0.038614 -0.000237 0.000088 -0.000169 -0.000001 0.000001 15 C -0.035287 0.004040 -0.000251 0.000049 0.000001 0.000000 16 C 0.518195 -0.058038 0.004066 -0.000027 -0.000008 0.000001 17 C -0.000005 0.000000 0.000001 -0.000061 -0.000010 0.000394 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000061 0.000001 0.000000 -0.000005 0.000000 0.000000 21 H -0.029827 0.374709 -0.023494 0.001025 -0.000129 0.000002 22 H 0.001028 -0.023493 0.374710 -0.029864 0.000032 0.000133 23 H 0.000001 0.000166 0.000154 -0.030481 0.376089 -0.026194 24 H 0.000000 0.000002 -0.000124 0.000967 -0.024674 0.377864 25 H 0.000002 0.000000 0.000007 0.000602 0.002153 -0.030344 26 H 0.000602 0.000007 0.000000 0.000002 0.000000 0.000000 27 H 0.000973 -0.000124 0.000002 0.000000 0.000000 0.000000 28 H -0.030483 0.000154 0.000167 0.000001 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000004 -0.000002 0.000150 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.057720 0.004425 -0.000200 0.000069 0.529912 -0.028985 2 C 0.004425 -0.057695 0.003533 -0.000430 -0.036076 -0.029752 3 C -0.000389 0.550690 -0.024061 -0.038304 0.006862 -0.000595 4 C 0.007979 -0.036368 -0.033726 -0.023544 -0.000508 0.000091 5 C -0.036397 0.007983 -0.001291 0.007640 0.004633 -0.000247 6 C 0.550824 -0.000388 0.000065 -0.000169 -0.053578 0.003790 7 C -0.000169 -0.038614 -0.035287 0.518195 -0.000005 0.000000 8 C 0.000088 -0.000237 0.004040 -0.058038 0.000000 0.000000 9 C -0.000237 0.000088 -0.000251 0.004066 0.000001 0.000000 10 C -0.038626 -0.000169 0.000049 -0.000027 -0.000061 0.000000 11 C -0.040554 -0.000001 0.000001 -0.000008 -0.000010 0.000000 12 C 0.512384 0.000001 0.000000 0.000001 0.000394 -0.000003 13 C 4.995854 -0.000003 0.000001 -0.000001 -0.012670 0.000422 14 C -0.000003 4.995902 0.512455 -0.040492 -0.000071 -0.000009 15 C 0.000001 0.512455 4.914995 0.538886 0.000000 0.000000 16 C -0.000001 -0.040492 0.538886 4.966801 0.000000 0.000000 17 C -0.012670 -0.000071 0.000000 0.000000 4.963232 0.548572 18 C 0.000422 -0.000009 0.000000 0.000000 0.548572 4.910043 19 C -0.000009 0.000422 -0.000003 0.000000 -0.042031 0.522475 20 C -0.000071 -0.012660 0.000393 -0.000010 -0.046673 -0.042127 21 H 0.000000 -0.000004 0.000133 0.000029 0.000000 0.000000 22 H -0.000004 0.000000 0.000002 -0.000129 0.000000 0.000000 23 H 0.002051 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.026283 0.000000 0.000000 0.000000 -0.000002 0.000000 25 H 0.370641 0.000000 0.000000 0.000000 0.001021 0.000127 26 H 0.000000 0.370649 -0.030372 0.002152 -0.000004 -0.000001 27 H 0.000000 -0.026320 0.377889 -0.024693 0.000000 0.000000 28 H 0.000000 0.002046 -0.026156 0.376083 0.000000 0.000000 29 H 0.001212 0.000001 0.000000 0.000000 0.371906 -0.031703 30 H -0.000004 0.000000 0.000000 0.000000 -0.027107 0.379341 31 H 0.000000 -0.000004 0.000000 0.000000 0.002164 -0.027488 32 H 0.000001 0.001219 0.000150 -0.000002 0.000319 0.002561 19 20 21 22 23 24 1 C -0.029726 -0.036062 0.000000 0.000001 0.000010 -0.000111 2 C -0.028945 0.529919 0.000001 0.000000 0.000000 0.000002 3 C 0.003791 -0.053562 -0.000101 0.000014 0.000002 0.000000 4 C -0.000247 0.004631 0.000482 0.000680 -0.000114 0.000014 5 C 0.000091 -0.000509 0.000680 0.000489 0.000399 0.000791 6 C -0.000596 0.006859 0.000014 -0.000101 0.000525 0.000183 7 C 0.000000 -0.000061 -0.029827 0.001028 0.000001 0.000000 8 C 0.000000 0.000001 0.374709 -0.023493 0.000166 0.000002 9 C 0.000000 0.000000 -0.023494 0.374710 0.000154 -0.000124 10 C 0.000000 -0.000005 0.001025 -0.029864 -0.030481 0.000967 11 C 0.000000 0.000000 -0.000129 0.000032 0.376089 -0.024674 12 C 0.000000 0.000000 0.000002 0.000133 -0.026194 0.377864 13 C -0.000009 -0.000071 0.000000 -0.000004 0.002051 -0.026283 14 C 0.000422 -0.012660 -0.000004 0.000000 0.000000 0.000000 15 C -0.000003 0.000393 0.000133 0.000002 0.000000 0.000000 16 C 0.000000 -0.000010 0.000029 -0.000129 0.000000 0.000000 17 C -0.042031 -0.046673 0.000000 0.000000 0.000000 -0.000002 18 C 0.522475 -0.042127 0.000000 0.000000 0.000000 0.000000 19 C 4.910013 0.548536 0.000000 0.000000 0.000000 0.000000 20 C 0.548536 4.963161 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.462743 -0.000949 -0.000008 0.000000 22 H 0.000000 0.000000 -0.000949 0.462825 0.002893 -0.000006 23 H 0.000000 0.000000 -0.000008 0.002893 0.465641 -0.000835 24 H 0.000000 0.000000 0.000000 -0.000006 -0.000835 0.466972 25 H -0.000001 -0.000004 0.000000 0.000000 -0.000130 -0.000698 26 H 0.000126 0.001012 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000002 -0.000006 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.002890 -0.000008 0.000000 0.000000 29 H 0.002554 0.000318 0.000000 0.000000 0.000000 -0.000004 30 H -0.027514 0.002173 0.000000 0.000000 0.000000 0.000000 31 H 0.379307 -0.027047 0.000000 0.000000 0.000000 0.000000 32 H -0.031715 0.371896 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.001594 -0.000022 0.000002 0.000000 -0.024334 0.000479 2 C -0.000022 -0.001580 -0.000111 0.000010 0.001140 0.000468 3 C 0.000010 -0.023291 0.000186 0.000524 -0.000103 0.000008 4 C -0.000126 0.000754 0.000792 0.000397 0.000011 0.000000 5 C 0.000756 -0.000126 0.000014 -0.000114 -0.000056 0.000002 6 C -0.023323 0.000010 0.000000 0.000002 -0.002421 -0.000098 7 C 0.000002 0.000602 0.000973 -0.030483 0.000000 0.000000 8 C 0.000000 0.000007 -0.000124 0.000154 0.000000 0.000000 9 C 0.000007 0.000000 0.000002 0.000167 0.000000 0.000000 10 C 0.000602 0.000002 0.000000 0.000001 -0.000004 0.000000 11 C 0.002153 0.000000 0.000000 0.000000 -0.000002 0.000000 12 C -0.030344 0.000000 0.000000 0.000000 0.000150 0.000000 13 C 0.370641 0.000000 0.000000 0.000000 0.001212 -0.000004 14 C 0.000000 0.370649 -0.026320 0.002046 0.000001 0.000000 15 C 0.000000 -0.030372 0.377889 -0.026156 0.000000 0.000000 16 C 0.000000 0.002152 -0.024693 0.376083 0.000000 0.000000 17 C 0.001021 -0.000004 0.000000 0.000000 0.371906 -0.027107 18 C 0.000127 -0.000001 0.000000 0.000000 -0.031703 0.379341 19 C -0.000001 0.000126 0.000000 0.000000 0.002554 -0.027514 20 C -0.000004 0.001012 -0.000002 0.000000 0.000318 0.002173 21 H 0.000000 0.000000 -0.000006 0.002890 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000000 23 H -0.000130 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000698 0.000000 0.000000 0.000000 -0.000004 0.000000 25 H 0.466693 0.000000 0.000000 0.000000 0.002828 -0.000004 26 H 0.000000 0.466674 -0.000704 -0.000130 0.000000 0.000000 27 H 0.000000 -0.000704 0.467082 -0.000835 0.000000 0.000000 28 H 0.000000 -0.000130 -0.000835 0.465566 0.000000 0.000000 29 H 0.002828 0.000000 0.000000 0.000000 0.466890 -0.001037 30 H -0.000004 0.000000 0.000000 0.000000 -0.001037 0.468725 31 H 0.000000 -0.000004 0.000000 0.000000 -0.000125 -0.000880 32 H 0.000000 0.002831 -0.000004 0.000000 0.000011 -0.000125 31 32 1 C 0.000468 0.001141 2 C 0.000470 -0.024346 3 C -0.000097 -0.002428 4 C 0.000002 -0.000056 5 C 0.000000 0.000011 6 C 0.000008 -0.000103 7 C 0.000000 -0.000004 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 C 0.000000 0.000001 14 C -0.000004 0.001219 15 C 0.000000 0.000150 16 C 0.000000 -0.000002 17 C 0.002164 0.000319 18 C -0.027488 0.002561 19 C 0.379307 -0.031715 20 C -0.027047 0.371896 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000004 0.002831 27 H 0.000000 -0.000004 28 H 0.000000 0.000000 29 H -0.000125 0.000011 30 H -0.000880 -0.000125 31 H 0.468525 -0.001031 32 H -0.001031 0.466951 Total atomic charges: 1 1 C 0.004403 2 C 0.004434 3 C 0.044718 4 C -0.059048 5 C -0.059156 6 C 0.044663 7 C 0.031620 8 C -0.200151 9 C -0.200219 10 C 0.031627 11 C -0.228019 12 C -0.201295 13 C -0.232745 14 C -0.232842 15 C -0.201244 16 C -0.228074 17 C -0.210220 18 C -0.206513 19 C -0.206530 20 C -0.210107 21 H 0.211809 22 H 0.211748 23 H 0.209831 24 H 0.205942 25 H 0.211405 26 H 0.211416 27 H 0.205859 28 H 0.209886 29 H 0.212769 30 H 0.205573 31 H 0.205732 32 H 0.212726 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004403 2 C 0.004434 3 C 0.044718 4 C -0.059048 5 C -0.059156 6 C 0.044663 7 C 0.031620 8 C 0.011659 9 C 0.011529 10 C 0.031627 11 C -0.018188 12 C 0.004647 13 C -0.021339 14 C -0.021426 15 C 0.004615 16 C -0.018188 17 C 0.002549 18 C -0.000940 19 C -0.000797 20 C 0.002619 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4764.2220 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0607 Y= 0.0005 Z= 0.0288 Tot= 0.0672 Quadrupole moment (Debye-Ang): XX= -97.2075 YY= -97.8532 ZZ= -124.6531 XY= -0.0013 XZ= 0.0171 YZ= -0.0010 Octapole moment (Debye-Ang**2): XXX= 3.5034 YYY= 0.0313 ZZZ= 0.0203 XYY= -0.4331 XXY= -0.0254 XXZ= -1.1595 XZZ= -0.2186 YZZ= 0.0007 YYZ= 1.8800 XYZ= 0.0364 Hexadecapole moment (Debye-Ang**3): XXXX= -3279.8658 YYYY= -2500.6253 ZZZZ= -135.7799 XXXY= -0.0387 XXXZ= -0.7088 YYYX= -0.0371 YYYZ= -0.0869 ZZZX= -0.0002 ZZZY= -0.0016 XXYY= -962.0901 XXZZ= -722.7188 YYZZ= -553.6222 XXYZ= -0.0014 YYXZ= -0.7949 ZZXY= 0.0031 N-N= 1.367787085784D+03 E-N=-4.514692170954D+03 KE= 7.626927667028D+02 Requested number of processors reduced to: 2 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009584516 -0.004624063 -0.004976732 2 6 -0.010857895 0.000547618 -0.004221030 3 6 0.011803275 -0.012548397 0.001514582 4 6 -0.001373605 0.000071589 -0.000419974 5 6 -0.001260119 -0.000483204 -0.000671253 6 6 0.004657937 0.015828098 0.004828604 7 6 0.012348226 -0.014063984 0.002470792 8 6 0.005121267 0.022841696 0.007207044 9 6 0.015531090 -0.018674494 0.002516393 10 6 0.004521235 0.017257456 0.005936557 11 6 -0.002795379 0.006231492 -0.000416966 12 6 0.002054359 0.002838276 0.001526699 13 6 -0.007423963 0.009549426 -0.001447339 14 6 -0.002181836 -0.011287902 -0.003901761 15 6 0.003314221 -0.001890994 0.000981270 16 6 0.000272220 -0.006531146 -0.001821955 17 6 -0.014881787 0.005824807 -0.005277876 18 6 -0.001954480 0.005527445 0.000637560 19 6 0.000900453 -0.005604974 -0.000564163 20 6 -0.010700735 -0.010959335 -0.007127124 21 1 -0.018294156 0.002335008 -0.007798903 22 1 -0.015483022 -0.008882349 -0.008976280 23 1 -0.010452627 -0.014484646 -0.007502077 24 1 0.002763738 -0.019378191 -0.002420848 25 1 0.014630307 -0.012908215 0.004455240 26 1 0.007183189 0.017015032 0.007754563 27 1 -0.006678896 0.018370278 0.001942295 28 1 -0.016405620 0.009176684 -0.004874191 29 1 0.011373693 -0.016880751 0.000837892 30 1 0.017650829 -0.004756092 0.006536662 31 1 0.013899772 0.010948482 0.008289165 32 1 0.002302826 0.019595354 0.004983154 ------------------------------------------------------------------- Cartesian Forces: Max 0.022841696 RMS 0.009437781 Internal Forces: Max 0.021718057 RMS 0.006564367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01453 0.01546 0.01671 0.01688 0.01704 Eigenvalues --- 0.01708 0.01766 0.01791 0.01811 0.01851 Eigenvalues --- 0.01902 0.01949 0.02011 0.02023 0.02041 Eigenvalues --- 0.02049 0.02067 0.02069 0.02070 0.02104 Eigenvalues --- 0.02107 0.02136 0.02140 0.02174 0.02175 Eigenvalues --- 0.02189 0.02190 0.02206 0.02228 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22090 0.22190 0.22546 Eigenvalues --- 0.22576 0.23477 0.23594 0.24490 0.24561 Eigenvalues --- 0.24908 0.24975 0.24993 0.24997 0.32226 Eigenvalues --- 0.33392 0.33403 0.33411 0.33415 0.33430 Eigenvalues --- 0.33447 0.33452 0.33459 0.33789 0.33790 Eigenvalues --- 0.33791 0.33794 0.34107 0.36000 0.36165 Eigenvalues --- 0.38646 0.38879 0.39513 0.40001 0.40051 Eigenvalues --- 0.40626 0.40644 0.43084 0.43139 0.43381 Eigenvalues --- 0.44682 0.44733 0.44979 0.44985 0.45203 Eigenvalues --- 0.46276 0.47163 0.47210 0.47344 0.51555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.23917377D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03397614 RMS(Int)= 0.00030313 Iteration 2 RMS(Cart)= 0.00044044 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00001986 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001985 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66979 -0.00824 0.00000 -0.01837 -0.01837 2.65141 R2 2.77518 0.00129 0.00000 0.00285 0.00286 2.77803 R3 2.68266 -0.00638 0.00000 -0.01237 -0.01240 2.67026 R4 2.72784 -0.00327 0.00000 -0.00429 -0.00433 2.72351 R5 2.77507 0.00135 0.00000 0.00301 0.00302 2.77809 R6 2.68272 -0.00638 0.00000 -0.01237 -0.01239 2.67033 R7 2.66921 -0.00525 0.00000 -0.00889 -0.00892 2.66028 R8 2.72999 -0.00368 0.00000 -0.01028 -0.01027 2.71972 R9 2.56835 -0.02172 0.00000 -0.04120 -0.04117 2.52718 R10 2.66906 -0.00519 0.00000 -0.00876 -0.00879 2.66027 R11 2.72990 -0.00366 0.00000 -0.01022 -0.01020 2.71970 R12 2.66103 -0.01233 0.00000 -0.02647 -0.02647 2.63455 R13 2.61899 -0.01148 0.00000 -0.02411 -0.02409 2.59491 R14 2.64888 -0.01537 0.00000 -0.03237 -0.03237 2.61651 R15 2.64773 -0.01255 0.00000 -0.02767 -0.02766 2.62007 R16 2.64903 -0.01541 0.00000 -0.03247 -0.03248 2.61656 R17 2.64762 -0.01254 0.00000 -0.02763 -0.02762 2.62001 R18 2.66092 -0.01226 0.00000 -0.02631 -0.02631 2.63461 R19 2.61902 -0.01149 0.00000 -0.02411 -0.02409 2.59493 R20 2.67109 -0.01211 0.00000 -0.02626 -0.02626 2.64482 R21 2.62347 -0.01694 0.00000 -0.03420 -0.03419 2.58928 R22 2.64073 -0.00616 0.00000 -0.01324 -0.01323 2.62750 R23 2.67113 -0.01217 0.00000 -0.02640 -0.02641 2.64473 R24 2.62336 -0.01686 0.00000 -0.03404 -0.03404 2.58932 R25 2.08335 -0.01956 0.00000 -0.05485 -0.05485 2.02850 R26 2.08328 -0.01952 0.00000 -0.05475 -0.05475 2.02853 R27 2.08252 -0.01910 0.00000 -0.05351 -0.05351 2.02901 R28 2.08369 -0.01966 0.00000 -0.05517 -0.05517 2.02852 R29 2.07685 -0.01930 0.00000 -0.05355 -0.05355 2.02330 R30 2.07688 -0.01930 0.00000 -0.05357 -0.05357 2.02331 R31 2.08349 -0.01958 0.00000 -0.05492 -0.05492 2.02857 R32 2.08265 -0.01916 0.00000 -0.05368 -0.05368 2.02897 R33 2.07684 -0.01940 0.00000 -0.05384 -0.05384 2.02300 R34 2.08274 -0.01933 0.00000 -0.05417 -0.05417 2.02857 R35 2.08303 -0.01945 0.00000 -0.05453 -0.05453 2.02849 R36 2.07679 -0.01937 0.00000 -0.05375 -0.05375 2.02304 A1 2.09583 0.00022 0.00000 0.00105 0.00104 2.09688 A2 2.08367 -0.00100 0.00000 -0.00219 -0.00221 2.08146 A3 2.10341 0.00081 0.00000 0.00127 0.00129 2.10470 A4 2.09604 0.00015 0.00000 0.00079 0.00078 2.09683 A5 2.10342 0.00080 0.00000 0.00125 0.00127 2.10469 A6 2.08355 -0.00098 0.00000 -0.00210 -0.00211 2.08144 A7 2.10089 -0.00139 0.00000 -0.00586 -0.00586 2.09503 A8 2.07883 0.00059 0.00000 0.00461 0.00459 2.08342 A9 2.10401 -0.00473 0.00000 -0.01714 -0.01715 2.08686 A10 2.10003 0.00420 0.00000 0.01277 0.01280 2.11283 A11 2.07920 0.00050 0.00000 0.00431 0.00428 2.08348 A12 2.10051 -0.00131 0.00000 -0.00553 -0.00553 2.09498 A13 2.10031 0.00412 0.00000 0.01247 0.01250 2.11280 A14 2.10377 -0.00468 0.00000 -0.01691 -0.01692 2.08685 A15 2.09927 -0.00352 0.00000 -0.01005 -0.01006 2.08920 A16 2.08014 0.00820 0.00000 0.02696 0.02698 2.10712 A17 2.08717 0.00211 0.00000 0.00782 0.00783 2.09499 A18 2.14640 -0.00144 0.00000 -0.00899 -0.00895 2.13745 A19 2.05322 0.00242 0.00000 0.01110 0.01107 2.06429 A20 2.09605 0.00236 0.00000 0.00615 0.00617 2.10222 A21 2.13005 -0.00206 0.00000 -0.00943 -0.00944 2.12062 A22 2.14670 -0.00152 0.00000 -0.00926 -0.00923 2.13747 A23 2.05281 0.00252 0.00000 0.01147 0.01145 2.06426 A24 2.13000 -0.00204 0.00000 -0.00937 -0.00937 2.12063 A25 2.09931 -0.00354 0.00000 -0.01011 -0.01012 2.08919 A26 2.07985 0.00827 0.00000 0.02725 0.02728 2.10713 A27 2.09657 0.00224 0.00000 0.00567 0.00569 2.10226 A28 2.08668 0.00221 0.00000 0.00825 0.00826 2.09494 A29 2.06711 0.00072 0.00000 0.00373 0.00372 2.07084 A30 2.12001 -0.00086 0.00000 -0.00453 -0.00451 2.11550 A31 2.13224 -0.00200 0.00000 -0.00791 -0.00792 2.12432 A32 2.08395 0.00125 0.00000 0.00404 0.00405 2.08800 A33 2.06743 0.00066 0.00000 0.00355 0.00354 2.07097 A34 2.11990 -0.00089 0.00000 -0.00460 -0.00458 2.11532 A35 2.08302 0.00145 0.00000 0.00487 0.00488 2.08790 A36 2.13257 -0.00208 0.00000 -0.00824 -0.00825 2.12432 A37 2.10210 -0.00658 0.00000 -0.03095 -0.03097 2.07113 A38 2.08104 0.00238 0.00000 0.01820 0.01819 2.09923 A39 2.08127 0.00237 0.00000 0.01806 0.01805 2.09932 A40 2.10158 -0.00649 0.00000 -0.03051 -0.03052 2.07106 A41 2.11077 -0.00441 0.00000 -0.02230 -0.02231 2.08846 A42 2.08520 0.00230 0.00000 0.01452 0.01451 2.09971 A43 2.09130 0.00049 0.00000 0.00608 0.00606 2.09736 A44 2.09584 -0.00285 0.00000 -0.01222 -0.01223 2.08360 A45 2.13718 -0.00448 0.00000 -0.02550 -0.02550 2.11168 A46 2.01595 0.00654 0.00000 0.03494 0.03494 2.05089 A47 2.13764 -0.00455 0.00000 -0.02583 -0.02583 2.11180 A48 2.01553 0.00659 0.00000 0.03522 0.03522 2.05075 A49 2.09554 -0.00279 0.00000 -0.01200 -0.01201 2.08353 A50 2.09108 0.00055 0.00000 0.00633 0.00632 2.09740 A51 2.11069 -0.00441 0.00000 -0.02222 -0.02223 2.08846 A52 2.08578 0.00220 0.00000 0.01400 0.01399 2.09977 A53 2.13603 -0.00546 0.00000 -0.03148 -0.03148 2.10455 A54 2.01491 0.00746 0.00000 0.03939 0.03939 2.05430 A55 2.10469 -0.00250 0.00000 -0.01231 -0.01231 2.09238 A56 2.09453 0.00125 0.00000 0.00828 0.00827 2.10280 A57 2.09461 0.00119 0.00000 0.00809 0.00809 2.10270 A58 2.10554 -0.00264 0.00000 -0.01295 -0.01296 2.09258 A59 2.13581 -0.00544 0.00000 -0.03143 -0.03143 2.10437 A60 2.01481 0.00752 0.00000 0.03967 0.03967 2.05448 D1 0.00079 -0.00001 0.00000 -0.00033 -0.00033 0.00047 D2 -3.13519 0.00002 0.00000 0.00026 0.00025 -3.13495 D3 3.13607 -0.00003 0.00000 -0.00049 -0.00047 3.13560 D4 0.00009 0.00000 0.00000 0.00010 0.00010 0.00018 D5 0.02151 -0.00006 0.00000 -0.00130 -0.00130 0.02021 D6 -3.11358 -0.00004 0.00000 -0.00117 -0.00117 -3.11475 D7 -3.11464 -0.00026 0.00000 -0.00614 -0.00610 -3.12073 D8 0.03346 -0.00024 0.00000 -0.00601 -0.00597 0.02749 D9 -0.02124 0.00004 0.00000 0.00108 0.00108 -0.02016 D10 3.11520 0.00022 0.00000 0.00560 0.00561 3.12081 D11 3.13148 -0.00005 0.00000 -0.00114 -0.00113 3.13035 D12 -0.01527 0.00013 0.00000 0.00338 0.00340 -0.01187 D13 -0.00157 0.00003 0.00000 0.00078 0.00078 -0.00078 D14 3.12904 0.00010 0.00000 0.00291 0.00291 3.13195 D15 -3.13091 -0.00007 0.00000 -0.00201 -0.00200 -3.13292 D16 -0.00030 0.00000 0.00000 0.00012 0.00012 -0.00018 D17 -0.02347 0.00009 0.00000 0.00218 0.00217 -0.02131 D18 3.11234 0.00006 0.00000 0.00160 0.00161 3.11395 D19 3.11369 0.00027 0.00000 0.00640 0.00636 3.12005 D20 -0.03369 0.00023 0.00000 0.00583 0.00580 -0.02788 D21 0.02394 -0.00009 0.00000 -0.00240 -0.00239 0.02155 D22 -3.13005 0.00002 0.00000 0.00049 0.00048 -3.12957 D23 -3.11345 -0.00025 0.00000 -0.00635 -0.00636 -3.11981 D24 0.01574 -0.00014 0.00000 -0.00346 -0.00349 0.01226 D25 -3.13607 -0.00010 0.00000 -0.00220 -0.00220 -3.13827 D26 0.01649 -0.00019 0.00000 -0.00437 -0.00436 0.01213 D27 0.01004 -0.00015 0.00000 -0.00305 -0.00304 0.00700 D28 -3.12058 -0.00023 0.00000 -0.00522 -0.00520 -3.12578 D29 -0.01659 0.00016 0.00000 0.00435 0.00436 -0.01223 D30 3.12053 0.00017 0.00000 0.00509 0.00511 3.12564 D31 3.13197 -0.00001 0.00000 0.00029 0.00033 3.13230 D32 -0.01409 0.00000 0.00000 0.00103 0.00108 -0.01301 D33 0.00011 -0.00001 0.00000 -0.00013 -0.00014 -0.00003 D34 3.13481 0.00012 0.00000 0.00368 0.00377 3.13858 D35 -3.13387 -0.00015 0.00000 -0.00426 -0.00435 -3.13822 D36 0.00083 -0.00002 0.00000 -0.00044 -0.00045 0.00038 D37 -0.01597 0.00018 0.00000 0.00411 0.00410 -0.01187 D38 3.13784 0.00006 0.00000 0.00128 0.00129 3.13913 D39 3.12075 0.00023 0.00000 0.00512 0.00510 3.12585 D40 -0.00862 0.00012 0.00000 0.00229 0.00228 -0.00634 D41 0.01627 -0.00014 0.00000 -0.00408 -0.00409 0.01218 D42 -3.13303 0.00004 0.00000 0.00032 0.00027 -3.13275 D43 -3.12051 -0.00016 0.00000 -0.00497 -0.00499 -3.12549 D44 0.01338 0.00002 0.00000 -0.00058 -0.00063 0.01275 D45 -0.00375 0.00004 0.00000 0.00075 0.00074 -0.00301 D46 3.13304 0.00005 0.00000 0.00162 0.00163 3.13467 D47 -3.13561 -0.00015 0.00000 -0.00345 -0.00342 -3.13903 D48 0.00118 -0.00013 0.00000 -0.00258 -0.00254 -0.00136 D49 0.00851 -0.00009 0.00000 -0.00223 -0.00225 0.00625 D50 3.14051 0.00006 0.00000 0.00170 0.00173 3.14225 D51 -3.13139 -0.00013 0.00000 -0.00328 -0.00331 -3.13470 D52 0.00062 0.00002 0.00000 0.00065 0.00067 0.00129 D53 3.13479 -0.00009 0.00000 -0.00217 -0.00215 3.13264 D54 -0.01116 0.00007 0.00000 0.00196 0.00197 -0.00919 D55 -0.01172 0.00003 0.00000 0.00031 0.00029 -0.01143 D56 3.12551 0.00019 0.00000 0.00444 0.00441 3.12992 D57 -0.00091 0.00004 0.00000 0.00089 0.00089 -0.00002 D58 3.13898 0.00009 0.00000 0.00195 0.00196 3.14094 D59 -3.13790 -0.00004 0.00000 -0.00128 -0.00131 -3.13921 D60 0.00198 0.00000 0.00000 -0.00022 -0.00024 0.00174 D61 -3.13796 0.00016 0.00000 0.00379 0.00376 -3.13420 D62 0.00899 -0.00002 0.00000 -0.00093 -0.00095 0.00804 D63 0.00948 -0.00001 0.00000 0.00033 0.00037 0.00985 D64 -3.12676 -0.00019 0.00000 -0.00439 -0.00435 -3.13111 D65 0.00288 -0.00009 0.00000 -0.00200 -0.00201 0.00088 D66 3.13901 0.00003 0.00000 0.00105 0.00109 3.14010 D67 -3.13632 -0.00015 0.00000 -0.00335 -0.00336 -3.13968 D68 -0.00019 -0.00003 0.00000 -0.00031 -0.00027 -0.00046 D69 0.00208 -0.00001 0.00000 -0.00007 -0.00006 0.00202 D70 -3.13505 -0.00002 0.00000 -0.00079 -0.00080 -3.13585 D71 3.13502 0.00015 0.00000 0.00361 0.00359 3.13861 D72 -0.00212 0.00014 0.00000 0.00289 0.00286 0.00074 D73 -0.00850 0.00010 0.00000 0.00246 0.00249 -0.00602 D74 3.13070 0.00015 0.00000 0.00379 0.00383 3.13453 D75 3.14156 -0.00003 0.00000 -0.00098 -0.00095 3.14061 D76 -0.00236 0.00002 0.00000 0.00035 0.00034 -0.00202 D77 -0.00722 0.00010 0.00000 0.00241 0.00241 -0.00481 D78 3.14006 0.00014 0.00000 0.00298 0.00297 3.14303 D79 3.13075 0.00007 0.00000 0.00151 0.00152 3.13227 D80 -0.00516 0.00010 0.00000 0.00208 0.00208 -0.00308 D81 0.00741 -0.00011 0.00000 -0.00263 -0.00263 0.00477 D82 -3.13079 -0.00006 0.00000 -0.00166 -0.00164 -3.13243 D83 -3.13974 -0.00005 0.00000 -0.00116 -0.00117 -3.14091 D84 0.00525 0.00000 0.00000 -0.00018 -0.00018 0.00507 D85 -0.00033 0.00001 0.00000 0.00031 0.00031 -0.00002 D86 -3.13640 -0.00003 0.00000 -0.00109 -0.00110 -3.13750 D87 3.13520 0.00007 0.00000 0.00183 0.00184 3.13704 D88 -0.00087 0.00002 0.00000 0.00043 0.00043 -0.00044 D89 0.00692 -0.00010 0.00000 -0.00240 -0.00240 0.00452 D90 3.14108 -0.00012 0.00000 -0.00254 -0.00150 3.13958 D91 -3.13107 -0.00008 0.00000 -0.00167 -0.00169 -3.13276 D92 0.00412 -0.00009 0.00000 -0.00182 -0.00182 0.00230 D93 -0.00686 0.00009 0.00000 0.00221 0.00221 -0.00465 D94 3.14084 0.00002 0.00000 0.00060 0.00061 3.14145 D95 3.13136 0.00004 0.00000 0.00140 0.00138 3.13275 D96 -0.00413 -0.00002 0.00000 -0.00021 -0.00021 -0.00434 Item Value Threshold Converged? Maximum Force 0.021718 0.000450 NO RMS Force 0.006564 0.000300 NO Maximum Displacement 0.127446 0.001800 NO RMS Displacement 0.033876 0.001200 NO Predicted change in Energy=-1.045421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.604491 0.398552 -0.623766 2 6 -1.267711 -0.954890 -0.776650 3 6 0.039614 -1.446635 -0.318172 4 6 0.938417 -0.547179 0.298124 5 6 0.592444 0.843038 0.455344 6 6 -0.651248 1.331057 -0.004930 7 6 2.189164 -1.003434 0.755570 8 6 3.095165 -0.079490 1.385517 9 6 2.774066 1.210478 1.531504 10 6 1.511547 1.718842 1.063618 11 6 1.191666 3.068706 1.202137 12 6 -0.013697 3.539996 0.743261 13 6 -0.923342 2.680125 0.147026 14 6 0.431207 -2.766371 -0.466936 15 6 1.665894 -3.210586 -0.019207 16 6 2.538650 -2.342893 0.589907 17 6 -2.860567 0.831373 -1.063952 18 6 -3.757564 -0.029051 -1.640566 19 6 -3.423762 -1.370260 -1.792155 20 6 -2.201407 -1.816753 -1.363237 21 1 4.041491 -0.444744 1.736682 22 1 3.460592 1.889457 2.000509 23 1 1.894155 3.736536 1.664046 24 1 -0.259598 4.580120 0.843083 25 1 -1.847556 3.098128 -0.195704 26 1 -0.211473 -3.482684 -0.936230 27 1 1.935308 -4.240952 -0.153757 28 1 3.493871 -2.689558 0.936572 29 1 -3.152862 1.855411 -0.954715 30 1 -4.712864 0.334741 -1.968292 31 1 -4.117808 -2.056964 -2.238243 32 1 -1.979614 -2.856684 -1.487432 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403068 0.000000 3 C 2.490218 1.470073 0.000000 4 C 2.865426 2.487643 1.413042 0.000000 5 C 2.487683 2.865402 2.479224 1.441221 0.000000 6 C 1.470101 2.490207 2.879407 2.479243 1.413076 7 C 4.273166 3.781539 2.443341 1.407762 2.459494 8 C 5.133469 4.947320 3.756066 2.460227 2.824870 9 C 4.947340 5.133455 4.237781 2.824924 2.460205 10 C 3.781549 4.273137 3.754487 2.459534 1.407757 11 C 4.275761 5.114045 4.901721 3.735773 2.422884 12 C 3.777309 4.907818 5.098625 4.220151 2.779189 13 C 2.502730 3.766311 4.263079 3.728870 2.401574 14 C 3.766351 2.502740 1.384622 2.401539 3.728864 15 C 4.907829 3.777291 2.417786 2.779147 4.220114 16 C 5.114112 4.275794 2.805898 2.422905 3.735770 17 C 1.399580 2.410491 3.762520 4.264731 3.772490 18 C 2.419184 2.793367 4.263430 5.106781 4.906724 19 C 2.793489 2.419161 3.764762 4.906662 5.106843 20 C 2.410540 1.399529 2.500265 3.772324 4.264660 21 H 6.177375 5.896160 4.608821 3.421843 3.898222 22 H 5.896158 6.177359 5.311204 3.898292 3.421813 23 H 5.349462 6.161482 5.850963 4.596672 3.395253 24 H 4.630971 5.854584 6.144902 5.293526 3.852545 25 H 2.744090 4.135296 4.922528 4.614518 3.385690 26 H 4.135472 2.744239 2.142553 3.385715 4.614610 27 H 5.854578 4.630932 3.380665 3.852524 5.293509 28 H 6.161523 5.349473 3.879579 3.395254 4.596639 29 H 2.151609 3.388701 4.636874 4.907200 4.128012 30 H 3.387301 3.866812 5.336876 6.152349 5.854798 31 H 3.866893 3.387311 4.619885 5.854743 6.152389 32 H 3.388687 2.151474 2.726296 4.127581 4.906914 6 7 8 9 10 6 C 0.000000 7 C 3.754484 0.000000 8 C 4.237758 1.439216 0.000000 9 C 3.756054 2.417766 1.337324 0.000000 10 C 2.443328 2.822206 2.417739 1.439203 0.000000 11 C 2.805844 4.216248 3.683486 2.462820 1.394146 12 C 2.417783 5.049308 4.814374 3.717473 2.396998 13 C 1.384597 4.860723 5.029685 4.212775 2.773606 14 C 4.263107 2.773604 4.212788 5.029720 4.860747 15 C 5.098615 2.397000 3.717503 4.814412 5.049316 16 C 4.901753 1.394178 2.462863 3.683541 4.216281 17 C 2.500461 5.672474 6.503869 6.215240 4.942624 18 C 3.764891 6.484941 7.491303 7.366183 6.175052 19 C 4.263582 6.174982 7.366145 7.491328 6.485003 20 C 3.762539 4.942463 6.215095 6.503767 5.672396 21 H 5.311165 2.169293 1.073434 2.094809 3.396282 22 H 4.608776 3.396355 2.094876 1.073450 2.169252 23 H 3.879547 4.835254 4.010244 2.678204 2.139625 24 H 3.380669 6.097555 5.767203 4.586014 3.372314 25 H 2.142449 5.832911 6.085064 5.282600 3.843422 26 H 4.922685 3.843426 5.282622 6.085140 5.833014 27 H 6.144893 3.372364 4.586109 5.767297 6.097599 28 H 5.850964 2.139634 2.678241 4.010280 4.835260 29 H 2.726741 6.295659 6.946825 6.459544 5.084194 30 H 4.619974 7.539769 8.507933 8.310813 7.060559 31 H 5.336986 7.060505 8.310777 8.507944 7.539803 32 H 4.636761 5.083729 6.459104 6.946457 6.295355 11 12 13 14 15 11 C 0.000000 12 C 1.373165 0.000000 13 C 2.395311 1.386481 0.000000 14 C 6.116553 6.436831 5.645890 0.000000 15 C 6.414521 6.998053 6.436789 1.386449 0.000000 16 C 5.610222 6.414544 6.116555 2.395322 1.373177 17 C 5.153776 4.325197 2.938910 4.912837 6.157741 18 C 6.493992 5.695373 4.309052 5.139663 6.493449 19 C 7.069114 6.493651 5.139858 4.308842 5.695151 20 C 6.477792 6.157773 4.912866 2.938671 4.324952 21 H 4.555389 5.771446 6.077942 4.824939 4.046787 22 H 2.678815 4.046682 4.824877 6.078009 5.771537 23 H 1.073708 2.127527 3.369814 6.997792 7.151779 24 H 2.125902 1.073447 2.129561 7.494284 8.071317 25 H 3.345399 2.107117 1.070683 6.297514 7.223252 26 H 7.032931 7.223423 6.297652 1.070691 2.107006 27 H 7.471449 8.071333 7.494242 2.129505 1.073472 28 H 6.207115 7.151765 6.997760 3.369814 2.127553 29 H 4.999902 3.946557 2.620066 5.868931 7.054071 30 H 7.238070 6.301457 4.933140 6.191319 7.553597 31 H 8.142433 7.553745 6.191456 4.932984 6.301284 32 H 7.238856 7.053960 5.868852 2.619471 3.945968 16 17 18 19 20 16 C 0.000000 17 C 6.477866 0.000000 18 C 7.069030 1.370189 0.000000 19 C 6.493889 2.386348 1.390412 0.000000 20 C 5.153614 2.745293 2.386297 1.370211 0.000000 21 H 2.678916 7.557144 8.509046 8.308987 7.103920 22 H 4.555498 7.104049 8.309024 8.509077 7.557051 23 H 6.207141 6.203976 7.552617 8.142784 7.535057 24 H 7.471439 4.945192 6.296724 7.236258 7.039776 25 H 7.032830 2.630252 3.938909 4.999958 5.064030 26 H 3.345354 5.064099 4.999844 3.938749 2.630114 27 H 2.125955 7.039698 7.235987 6.296416 4.944896 28 H 1.073685 7.535113 8.142681 7.552493 6.203798 29 H 7.239125 1.070525 2.094577 3.343598 3.815356 30 H 8.142393 2.120254 1.073474 2.144723 3.361909 31 H 7.237999 3.361860 2.144627 1.073432 2.120361 32 H 4.999403 3.815387 3.343661 2.094725 1.070548 21 22 23 24 25 21 H 0.000000 22 H 2.419823 0.000000 23 H 4.701003 2.445124 0.000000 24 H 6.674364 4.734883 2.454438 0.000000 25 H 7.139113 5.870321 4.226894 2.407693 0.000000 26 H 5.870369 7.139216 7.956899 8.256941 6.821454 27 H 4.735077 6.674524 8.182079 9.144540 8.256750 28 H 2.445251 4.701112 6.662056 8.182022 7.956771 29 H 8.018294 7.243776 5.989067 4.362006 1.955574 30 H 9.537985 9.218129 8.271565 6.764514 4.357564 31 H 9.218104 9.537998 9.216084 8.272317 5.991743 32 H 7.243347 8.017945 8.270940 7.980965 6.094735 26 27 28 29 30 26 H 0.000000 27 H 2.407468 0.000000 28 H 4.226820 2.454538 0.000000 29 H 6.094864 7.981018 8.271201 0.000000 30 H 5.991695 8.272103 9.216025 2.402786 0.000000 31 H 4.357450 6.764252 8.271474 4.229095 2.479358 32 H 1.955000 4.361365 5.988553 4.885094 4.229311 31 32 31 H 0.000000 32 H 2.403153 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.622178 -0.701672 0.002811 2 6 -1.622246 0.701396 0.002832 3 6 -0.351014 1.439651 0.010663 4 6 0.865303 0.720655 -0.006784 5 6 0.865414 -0.720566 -0.006984 6 6 -0.350817 -1.439756 0.011217 7 6 2.092044 1.411205 -0.013317 8 6 3.324820 0.668827 -0.035265 9 6 3.324902 -0.668497 -0.035575 10 6 2.092211 -1.411001 -0.013934 11 6 2.100477 -2.804996 0.004893 12 6 0.915946 -3.498998 0.033660 13 6 -0.294555 -2.822974 0.036738 14 6 -0.294917 2.822916 0.035398 15 6 0.915486 3.499055 0.033629 16 6 2.100159 2.805226 0.005977 17 6 -2.850264 -1.372776 -0.012915 18 6 -4.041221 -0.695320 -0.022536 19 6 -4.041267 0.695092 -0.022412 20 6 -2.850268 1.372517 -0.012649 21 1 4.251703 1.210091 -0.048746 22 1 4.251822 -1.209733 -0.048952 23 1 3.036582 -3.330872 0.001966 24 1 0.919859 -4.572234 0.054593 25 1 -1.189132 -3.410732 0.061933 26 1 -1.189516 3.410722 0.058920 27 1 0.919183 4.572306 0.055077 28 1 3.036195 3.331184 0.003761 29 1 -2.886207 -2.442659 -0.021984 30 1 -4.966246 -1.239880 -0.033910 31 1 -4.966343 1.239477 -0.034097 32 1 -2.885989 2.442434 -0.021229 ---------------------------------------------------------- Rotational constants (GHZ): 0.5212992 0.3900526 0.2231393 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1379.0947884408 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.095D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 SCF Done: E(RHF) = -764.420334026 A.U. after 17 cycles Convg = 0.5240D-08 -V/T = 2.0007 S**2 = 0.0000 Requested number of processors reduced to: 2 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001821823 -0.002593483 0.000268921 2 6 0.000420503 0.003017737 0.000976673 3 6 0.001759374 0.001431548 0.000917189 4 6 -0.002030652 0.001254907 -0.000583929 5 6 -0.001252841 -0.001867015 -0.001015410 6 6 0.002237959 -0.000658442 0.000742328 7 6 0.001398202 -0.002698617 0.000040747 8 6 -0.000239513 0.003191361 0.000550518 9 6 0.001297174 -0.002963851 -0.000152808 10 6 -0.000001648 0.002930502 0.000652948 11 6 -0.000702501 -0.000184714 -0.000411558 12 6 0.000494993 0.000398513 0.000307447 13 6 -0.000788966 0.002790541 0.000371467 14 6 0.000605599 -0.002833630 -0.000286752 15 6 0.000681809 -0.000194993 0.000228243 16 6 -0.000772496 -0.000048106 -0.000373251 17 6 -0.003547113 0.000565894 -0.001502224 18 6 -0.000400276 -0.000031328 -0.000124638 19 6 -0.000351450 -0.000107629 -0.000096650 20 6 -0.003005245 -0.001846427 -0.001795002 21 1 0.001242265 -0.001524044 0.000180158 22 1 0.000390430 0.001826099 0.000583033 23 1 0.001240004 0.000563232 0.000770187 24 1 -0.000294864 0.001412033 0.000212183 25 1 -0.000651199 -0.000397129 -0.000318414 26 1 -0.000763574 0.000131021 -0.000289774 27 1 0.000389917 -0.001388035 -0.000061571 28 1 0.001415922 -0.000078305 0.000692346 29 1 0.000703910 0.000803440 0.000362458 30 1 -0.001265565 0.000281294 -0.000457136 31 1 -0.001006431 -0.000760116 -0.000612464 32 1 0.000974452 -0.000422256 0.000224736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547113 RMS 0.001286759 Internal Forces: Max 0.004528570 RMS 0.000970216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.03D+00 RLast= 2.57D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01454 0.01546 0.01672 0.01690 0.01704 Eigenvalues --- 0.01710 0.01765 0.01792 0.01810 0.01853 Eigenvalues --- 0.01903 0.01950 0.02019 0.02032 0.02042 Eigenvalues --- 0.02056 0.02070 0.02070 0.02073 0.02107 Eigenvalues --- 0.02110 0.02137 0.02141 0.02173 0.02174 Eigenvalues --- 0.02190 0.02191 0.02206 0.02239 0.15681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.22000 0.22089 0.22191 0.22533 Eigenvalues --- 0.22606 0.23514 0.23589 0.24465 0.24492 Eigenvalues --- 0.24908 0.24987 0.24995 0.24998 0.32161 Eigenvalues --- 0.33394 0.33404 0.33413 0.33421 0.33438 Eigenvalues --- 0.33449 0.33457 0.33608 0.33789 0.33791 Eigenvalues --- 0.33793 0.34092 0.34187 0.36174 0.36495 Eigenvalues --- 0.38815 0.38831 0.39462 0.40033 0.40056 Eigenvalues --- 0.40606 0.40658 0.43077 0.43093 0.43421 Eigenvalues --- 0.44673 0.44941 0.44975 0.45096 0.46273 Eigenvalues --- 0.46484 0.47206 0.47241 0.49960 0.52273 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.93889261D-04. Quartic linear search produced a step of -0.05420. Iteration 1 RMS(Cart)= 0.00947763 RMS(Int)= 0.00002342 Iteration 2 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000440 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65141 0.00015 0.00100 -0.00089 0.00011 2.65152 R2 2.77803 0.00374 -0.00015 0.01009 0.00993 2.78797 R3 2.67026 0.00062 0.00067 0.00051 0.00118 2.67144 R4 2.72351 0.00111 0.00023 0.00241 0.00264 2.72616 R5 2.77809 0.00369 -0.00016 0.00997 0.00981 2.78790 R6 2.67033 0.00059 0.00067 0.00043 0.00111 2.67143 R7 2.66028 0.00288 0.00048 0.00558 0.00606 2.66634 R8 2.71972 0.00224 0.00056 0.00459 0.00514 2.72487 R9 2.52718 0.00043 0.00223 -0.00234 -0.00011 2.52706 R10 2.66027 0.00287 0.00048 0.00557 0.00605 2.66633 R11 2.71970 0.00225 0.00055 0.00462 0.00518 2.72488 R12 2.63455 0.00102 0.00143 0.00009 0.00153 2.63608 R13 2.59491 0.00109 0.00131 0.00030 0.00161 2.59651 R14 2.61651 0.00369 0.00175 0.00543 0.00718 2.62369 R15 2.62007 0.00183 0.00150 0.00182 0.00332 2.62339 R16 2.61656 0.00368 0.00176 0.00540 0.00716 2.62371 R17 2.62001 0.00186 0.00150 0.00188 0.00338 2.62339 R18 2.63461 0.00099 0.00143 0.00002 0.00145 2.63606 R19 2.59493 0.00108 0.00131 0.00027 0.00158 2.59651 R20 2.64482 0.00447 0.00142 0.00781 0.00923 2.65405 R21 2.58928 0.00182 0.00185 0.00106 0.00291 2.59219 R22 2.62750 0.00129 0.00072 0.00161 0.00232 2.62982 R23 2.64473 0.00453 0.00143 0.00793 0.00936 2.65409 R24 2.58932 0.00179 0.00184 0.00101 0.00286 2.59218 R25 2.02850 0.00167 0.00297 0.00058 0.00355 2.03205 R26 2.02853 0.00166 0.00297 0.00055 0.00352 2.03205 R27 2.02901 0.00149 0.00290 0.00017 0.00307 2.03208 R28 2.02852 0.00146 0.00299 -0.00005 0.00294 2.03146 R29 2.02330 0.00051 0.00290 -0.00262 0.00028 2.02358 R30 2.02331 0.00050 0.00290 -0.00266 0.00025 2.02356 R31 2.02857 0.00144 0.00298 -0.00009 0.00289 2.03146 R32 2.02897 0.00151 0.00291 0.00020 0.00311 2.03208 R33 2.02300 0.00061 0.00292 -0.00235 0.00057 2.02356 R34 2.02857 0.00136 0.00294 -0.00025 0.00268 2.03126 R35 2.02849 0.00139 0.00296 -0.00019 0.00276 2.03126 R36 2.02304 0.00059 0.00291 -0.00242 0.00049 2.02353 A1 2.09688 -0.00009 -0.00006 0.00003 -0.00003 2.09685 A2 2.08146 -0.00032 0.00012 -0.00142 -0.00131 2.08015 A3 2.10470 0.00039 -0.00007 0.00143 0.00136 2.10605 A4 2.09683 -0.00006 -0.00004 0.00010 0.00005 2.09688 A5 2.10469 0.00040 -0.00007 0.00144 0.00137 2.10605 A6 2.08144 -0.00031 0.00011 -0.00139 -0.00128 2.08017 A7 2.09503 -0.00057 0.00032 -0.00263 -0.00231 2.09272 A8 2.08342 0.00018 -0.00025 0.00123 0.00098 2.08439 A9 2.08686 -0.00060 0.00093 -0.00352 -0.00260 2.08427 A10 2.11283 0.00042 -0.00069 0.00237 0.00167 2.11450 A11 2.08348 0.00017 -0.00023 0.00118 0.00095 2.08443 A12 2.09498 -0.00056 0.00030 -0.00259 -0.00229 2.09269 A13 2.11280 0.00043 -0.00068 0.00237 0.00169 2.11449 A14 2.08685 -0.00060 0.00092 -0.00351 -0.00260 2.08425 A15 2.08920 0.00060 0.00055 0.00120 0.00175 2.09095 A16 2.10712 0.00000 -0.00146 0.00232 0.00086 2.10798 A17 2.09499 0.00032 -0.00042 0.00159 0.00116 2.09616 A18 2.13745 0.00041 0.00049 0.00056 0.00104 2.13849 A19 2.06429 -0.00009 -0.00060 0.00083 0.00023 2.06452 A20 2.10222 -0.00044 -0.00033 -0.00141 -0.00175 2.10047 A21 2.12062 0.00018 0.00051 0.00043 0.00094 2.12155 A22 2.13747 0.00043 0.00050 0.00059 0.00109 2.13856 A23 2.06426 -0.00010 -0.00062 0.00083 0.00021 2.06447 A24 2.12063 0.00018 0.00051 0.00044 0.00094 2.12157 A25 2.08919 0.00060 0.00055 0.00122 0.00177 2.09095 A26 2.10713 -0.00001 -0.00148 0.00231 0.00083 2.10796 A27 2.10226 -0.00044 -0.00031 -0.00146 -0.00177 2.10049 A28 2.09494 0.00033 -0.00045 0.00165 0.00120 2.09614 A29 2.07084 -0.00046 -0.00020 -0.00145 -0.00165 2.06918 A30 2.11550 0.00052 0.00024 0.00136 0.00161 2.11711 A31 2.12432 0.00067 0.00043 0.00224 0.00267 2.12699 A32 2.08800 -0.00020 -0.00022 -0.00076 -0.00098 2.08702 A33 2.07097 -0.00050 -0.00019 -0.00162 -0.00181 2.06916 A34 2.11532 0.00059 0.00025 0.00160 0.00185 2.11717 A35 2.08790 -0.00018 -0.00026 -0.00062 -0.00089 2.08701 A36 2.12432 0.00067 0.00045 0.00223 0.00268 2.12700 A37 2.07113 -0.00128 0.00168 -0.00950 -0.00782 2.06331 A38 2.09923 0.00085 -0.00099 0.00713 0.00615 2.10537 A39 2.09932 0.00084 -0.00098 0.00703 0.00606 2.10538 A40 2.07106 -0.00126 0.00165 -0.00940 -0.00774 2.06332 A41 2.08846 -0.00063 0.00121 -0.00508 -0.00387 2.08459 A42 2.09971 0.00031 -0.00079 0.00351 0.00272 2.10244 A43 2.09736 0.00015 -0.00033 0.00106 0.00073 2.09809 A44 2.08360 0.00029 0.00066 0.00035 0.00102 2.08462 A45 2.11168 -0.00075 0.00138 -0.00659 -0.00521 2.10647 A46 2.05089 0.00057 -0.00189 0.00617 0.00428 2.05517 A47 2.11180 -0.00076 0.00140 -0.00669 -0.00529 2.10651 A48 2.05075 0.00058 -0.00191 0.00626 0.00435 2.05510 A49 2.08353 0.00030 0.00065 0.00043 0.00108 2.08460 A50 2.09740 0.00014 -0.00034 0.00103 0.00069 2.09809 A51 2.08846 -0.00063 0.00120 -0.00507 -0.00386 2.08460 A52 2.09977 0.00030 -0.00076 0.00343 0.00267 2.10245 A53 2.10455 -0.00129 0.00171 -0.00967 -0.00797 2.09659 A54 2.05430 0.00061 -0.00213 0.00743 0.00530 2.05960 A55 2.09238 0.00029 0.00067 0.00067 0.00134 2.09372 A56 2.10280 -0.00010 -0.00045 0.00009 -0.00036 2.10244 A57 2.10270 -0.00008 -0.00044 0.00017 -0.00027 2.10243 A58 2.09258 0.00026 0.00070 0.00046 0.00117 2.09374 A59 2.10437 -0.00126 0.00170 -0.00949 -0.00779 2.09659 A60 2.05448 0.00058 -0.00215 0.00726 0.00511 2.05959 D1 0.00047 -0.00001 0.00002 -0.00039 -0.00037 0.00010 D2 -3.13495 -0.00001 -0.00001 -0.00125 -0.00126 -3.13621 D3 3.13560 0.00001 0.00003 0.00092 0.00095 3.13654 D4 0.00018 0.00000 -0.00001 0.00006 0.00005 0.00023 D5 0.02021 -0.00007 0.00007 -0.00453 -0.00446 0.01575 D6 -3.11475 -0.00008 0.00006 -0.00586 -0.00579 -3.12054 D7 -3.12073 -0.00013 0.00033 -0.00863 -0.00830 -3.12903 D8 0.02749 -0.00014 0.00032 -0.00996 -0.00963 0.01786 D9 -0.02016 0.00006 -0.00006 0.00427 0.00421 -0.01595 D10 3.12081 0.00012 -0.00030 0.00820 0.00789 3.12870 D11 3.13035 0.00002 0.00006 0.00087 0.00094 3.13129 D12 -0.01187 0.00008 -0.00018 0.00480 0.00461 -0.00725 D13 -0.00078 0.00002 -0.00004 0.00094 0.00090 0.00012 D14 3.13195 0.00005 -0.00016 0.00430 0.00414 3.13610 D15 -3.13292 -0.00003 0.00011 -0.00318 -0.00307 -3.13599 D16 -0.00018 0.00000 -0.00001 0.00018 0.00017 -0.00001 D17 -0.02131 0.00009 -0.00012 0.00558 0.00545 -0.01585 D18 3.11395 0.00009 -0.00009 0.00646 0.00636 3.12031 D19 3.12005 0.00014 -0.00034 0.00897 0.00862 3.12866 D20 -0.02788 0.00014 -0.00031 0.00984 0.00952 -0.01836 D21 0.02155 -0.00009 0.00013 -0.00585 -0.00572 0.01583 D22 -3.12957 -0.00003 -0.00003 -0.00168 -0.00171 -3.13128 D23 -3.11981 -0.00014 0.00034 -0.00910 -0.00875 -3.12856 D24 0.01226 -0.00008 0.00019 -0.00493 -0.00474 0.00752 D25 -3.13827 -0.00005 0.00012 -0.00254 -0.00242 -3.14069 D26 0.01213 -0.00009 0.00024 -0.00590 -0.00566 0.00647 D27 0.00700 -0.00007 0.00016 -0.00403 -0.00387 0.00313 D28 -3.12578 -0.00011 0.00028 -0.00739 -0.00711 -3.13289 D29 -0.01223 0.00009 -0.00024 0.00593 0.00570 -0.00653 D30 3.12564 0.00011 -0.00028 0.00744 0.00717 3.13281 D31 3.13230 0.00004 -0.00002 0.00304 0.00302 3.13532 D32 -0.01301 0.00006 -0.00006 0.00454 0.00449 -0.00852 D33 -0.00003 0.00000 0.00001 -0.00007 -0.00006 -0.00009 D34 3.13858 0.00004 -0.00020 0.00285 0.00266 3.14123 D35 -3.13822 -0.00005 0.00024 -0.00341 -0.00319 -3.14142 D36 0.00038 -0.00001 0.00002 -0.00050 -0.00047 -0.00009 D37 -0.01187 0.00008 -0.00022 0.00560 0.00538 -0.00649 D38 3.13913 0.00003 -0.00007 0.00148 0.00141 3.14054 D39 3.12585 0.00011 -0.00028 0.00727 0.00699 3.13284 D40 -0.00634 0.00005 -0.00012 0.00315 0.00303 -0.00331 D41 0.01218 -0.00008 0.00022 -0.00574 -0.00552 0.00666 D42 -3.13275 -0.00003 -0.00001 -0.00242 -0.00244 -3.13519 D43 -3.12549 -0.00011 0.00027 -0.00742 -0.00715 -3.13265 D44 0.01275 -0.00005 0.00003 -0.00410 -0.00407 0.00868 D45 -0.00301 0.00001 -0.00004 0.00067 0.00063 -0.00237 D46 3.13467 0.00003 -0.00009 0.00235 0.00226 3.13693 D47 -3.13903 -0.00006 0.00019 -0.00346 -0.00327 -3.14230 D48 -0.00136 -0.00004 0.00014 -0.00178 -0.00164 -0.00300 D49 0.00625 -0.00005 0.00012 -0.00266 -0.00254 0.00372 D50 3.14225 0.00002 -0.00009 0.00147 0.00139 3.14363 D51 -3.13470 -0.00006 0.00018 -0.00346 -0.00328 -3.13798 D52 0.00129 0.00001 -0.00004 0.00067 0.00064 0.00193 D53 3.13264 -0.00001 0.00012 -0.00037 -0.00025 3.13239 D54 -0.00919 0.00004 -0.00011 0.00299 0.00289 -0.00631 D55 -0.01143 0.00002 -0.00002 0.00101 0.00099 -0.01044 D56 3.12992 0.00007 -0.00024 0.00436 0.00413 3.13405 D57 -0.00002 0.00002 -0.00005 0.00078 0.00073 0.00072 D58 3.14094 0.00003 -0.00011 0.00158 0.00148 3.14242 D59 -3.13921 -0.00001 0.00007 -0.00053 -0.00046 -3.13967 D60 0.00174 0.00000 0.00001 0.00027 0.00029 0.00203 D61 -3.13420 0.00004 -0.00020 0.00217 0.00196 -3.13223 D62 0.00804 -0.00002 0.00005 -0.00189 -0.00184 0.00620 D63 0.00985 0.00000 -0.00002 0.00021 0.00019 0.01004 D64 -3.13111 -0.00006 0.00024 -0.00384 -0.00361 -3.13472 D65 0.00088 -0.00004 0.00011 -0.00184 -0.00173 -0.00086 D66 3.14010 0.00000 -0.00006 0.00003 -0.00003 3.14007 D67 -3.13968 -0.00006 0.00018 -0.00306 -0.00288 -3.14256 D68 -0.00046 -0.00002 0.00001 -0.00119 -0.00118 -0.00163 D69 0.00202 0.00001 0.00000 0.00028 0.00028 0.00230 D70 -3.13585 -0.00001 0.00004 -0.00122 -0.00118 -3.13703 D71 3.13861 0.00007 -0.00019 0.00379 0.00359 3.14221 D72 0.00074 0.00005 -0.00015 0.00229 0.00213 0.00287 D73 -0.00602 0.00005 -0.00013 0.00266 0.00253 -0.00349 D74 3.13453 0.00007 -0.00021 0.00389 0.00369 3.13822 D75 3.14061 -0.00001 0.00005 -0.00085 -0.00080 3.13981 D76 -0.00202 0.00001 -0.00002 0.00038 0.00036 -0.00167 D77 -0.00481 0.00005 -0.00013 0.00281 0.00268 -0.00213 D78 3.14303 0.00004 -0.00016 0.00194 0.00179 3.14481 D79 3.13227 0.00006 -0.00008 0.00303 0.00295 3.13522 D80 -0.00308 0.00005 -0.00011 0.00216 0.00205 -0.00103 D81 0.00477 -0.00005 0.00014 -0.00297 -0.00283 0.00194 D82 -3.13243 -0.00006 0.00009 -0.00314 -0.00306 -3.13549 D83 -3.14091 -0.00002 0.00006 -0.00118 -0.00112 -3.14203 D84 0.00507 -0.00003 0.00001 -0.00136 -0.00135 0.00372 D85 -0.00002 0.00000 -0.00002 0.00021 0.00019 0.00017 D86 -3.13750 -0.00003 0.00006 -0.00159 -0.00153 -3.13903 D87 3.13704 0.00004 -0.00010 0.00234 0.00224 3.13928 D88 -0.00044 0.00001 -0.00002 0.00054 0.00052 0.00008 D89 0.00452 -0.00005 0.00013 -0.00279 -0.00267 0.00186 D90 3.13958 -0.00004 0.00008 -0.00147 -0.00135 3.13823 D91 -3.13276 -0.00006 0.00009 -0.00305 -0.00295 -3.13571 D92 0.00230 -0.00005 0.00010 -0.00173 -0.00163 0.00067 D93 -0.00465 0.00004 -0.00012 0.00268 0.00257 -0.00208 D94 3.14145 0.00001 -0.00003 0.00056 0.00053 3.14199 D95 3.13275 0.00005 -0.00008 0.00289 0.00282 3.13557 D96 -0.00434 0.00001 0.00001 0.00078 0.00079 -0.00355 Item Value Threshold Converged? Maximum Force 0.004529 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.041771 0.001800 NO RMS Displacement 0.009477 0.001200 NO Predicted change in Energy=-2.313373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.607389 0.398033 -0.626218 2 6 -1.270580 -0.955447 -0.779215 3 6 0.040936 -1.449185 -0.317972 4 6 0.940550 -0.547032 0.294621 5 6 0.594288 0.844569 0.451790 6 6 -0.651521 1.333501 -0.003562 7 6 2.193856 -1.005555 0.752673 8 6 3.102939 -0.076578 1.376975 9 6 2.781931 1.213378 1.522716 10 6 1.514768 1.723494 1.060896 11 6 1.192269 3.072732 1.207351 12 6 -0.016996 3.544995 0.757283 13 6 -0.927198 2.684552 0.158639 14 6 0.431142 -2.774274 -0.457823 15 6 1.666163 -3.219481 -0.006470 16 6 2.540987 -2.347417 0.595274 17 6 -2.867281 0.830776 -1.071108 18 6 -3.766346 -0.029623 -1.648197 19 6 -3.432212 -1.371980 -1.800177 20 6 -2.208091 -1.817821 -1.370785 21 1 4.050467 -0.447956 1.724208 22 1 3.466402 1.898920 1.989437 23 1 1.897884 3.737262 1.673016 24 1 -0.265996 4.585069 0.866239 25 1 -1.856066 3.097170 -0.178452 26 1 -0.217384 -3.489016 -0.921740 27 1 1.933089 -4.253283 -0.131486 28 1 3.497427 -2.690680 0.947029 29 1 -3.152644 1.857030 -0.961396 30 1 -4.722561 0.334568 -1.977462 31 1 -4.126740 -2.059010 -2.248529 32 1 -1.979418 -2.856534 -1.494936 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403124 0.000000 3 C 2.494836 1.475329 0.000000 4 C 2.869335 2.491791 1.413667 0.000000 5 C 2.491761 2.869349 2.481942 1.442620 0.000000 6 C 1.475291 2.494826 2.884733 2.481935 1.413661 7 C 4.280288 3.788338 2.445026 1.410968 2.464165 8 C 5.140548 4.954718 3.759356 2.463482 2.828040 9 C 4.954678 5.140578 4.241513 2.828064 2.463471 10 C 3.788280 4.280292 3.760233 2.464182 1.410959 11 C 4.284165 5.122333 4.909165 3.741541 2.427584 12 C 3.787716 4.917955 5.108949 4.227959 2.785551 13 C 2.511340 3.774530 4.272262 3.734985 2.405493 14 C 3.774586 2.511431 1.388410 2.405468 3.734975 15 C 4.917991 3.787801 2.423292 2.785526 4.227933 16 C 5.122359 4.284255 2.809109 2.427587 3.741524 17 C 1.404465 2.413556 3.771361 4.273541 3.781781 18 C 2.426608 2.800201 4.275517 5.118312 4.918260 19 C 2.800198 2.426627 3.776990 4.918310 5.118315 20 C 2.413552 1.404482 2.510464 3.781854 4.273573 21 H 6.184783 5.902391 4.609696 3.424196 3.903184 22 H 5.902345 6.184808 5.316743 3.903205 3.424187 23 H 5.359466 6.170424 5.857604 4.601265 3.399770 24 H 4.643063 5.866348 6.157011 5.302920 3.860466 25 H 2.747303 4.138529 4.928227 4.617907 3.387573 26 H 4.138671 2.747454 2.142936 3.387568 4.617938 27 H 5.866386 4.643142 3.387918 3.860441 5.302895 28 H 6.170446 5.359556 3.884439 3.399777 4.601246 29 H 2.151471 3.389009 4.641552 4.910329 4.130577 30 H 3.396201 3.875062 5.350382 6.165258 5.867729 31 H 3.875059 3.396231 4.633407 5.867804 6.165273 32 H 3.388995 2.151474 2.729049 4.130681 4.910383 6 7 8 9 10 6 C 0.000000 7 C 3.760218 0.000000 8 C 4.241482 1.441937 0.000000 9 C 3.759328 2.421252 1.337264 0.000000 10 C 2.444989 2.829111 2.421250 1.441943 0.000000 11 C 2.809056 4.224018 3.687491 2.466511 1.394954 12 C 2.423265 5.059189 4.820146 3.722408 2.399239 13 C 1.388398 4.869368 5.034897 4.216954 2.775049 14 C 4.272274 2.775037 4.216936 5.034890 4.869361 15 C 5.108943 2.399214 3.722376 4.820124 5.059169 16 C 4.909161 1.394944 2.466487 3.687474 4.224009 17 C 2.510375 5.684488 6.516129 6.227994 4.954265 18 C 3.776913 6.499279 7.506061 7.381035 6.188923 19 C 4.275476 6.189019 7.381095 7.506083 6.499255 20 C 3.771344 4.954391 6.228094 6.516198 5.684511 21 H 5.316715 2.168364 1.075314 2.099955 3.403667 22 H 4.609667 3.403665 2.099954 1.075312 2.168372 23 H 3.884385 4.840345 4.010633 2.678454 2.139329 24 H 3.387902 6.108915 5.774212 4.592289 3.376036 25 H 2.142906 5.839624 6.089644 5.287122 3.845190 26 H 4.928305 3.845168 5.287094 6.089644 5.839645 27 H 6.157006 3.376015 4.592262 5.774194 6.108898 28 H 5.857595 2.139327 2.678433 4.010614 4.840334 29 H 2.728946 6.302181 6.952635 6.465623 5.088441 30 H 4.633305 7.555554 8.524068 8.327122 7.075663 31 H 5.350342 7.075798 8.327219 8.524116 7.555544 32 H 4.641541 5.088623 6.465785 6.952759 6.302243 11 12 13 14 15 11 C 0.000000 12 C 1.374014 0.000000 13 C 2.396376 1.388238 0.000000 14 C 6.126957 6.450619 5.658967 0.000000 15 C 6.425720 7.012452 6.450611 1.388237 0.000000 16 C 5.618870 6.425733 6.126963 2.396386 1.374012 17 C 5.166980 4.339830 2.951726 4.924643 6.171722 18 C 6.508965 5.711555 4.323444 5.154513 6.510192 19 C 7.084244 6.510065 5.154368 4.323639 5.711749 20 C 6.490511 6.171658 4.924550 2.951924 4.340028 21 H 4.564174 5.781250 6.086112 4.824161 4.044936 22 H 2.676038 4.044976 4.824185 6.086102 5.781223 23 H 1.075332 2.131268 3.373815 7.006562 7.160352 24 H 2.128393 1.075001 2.133038 7.509932 8.087389 25 H 3.348640 2.111474 1.070831 6.307395 7.234345 26 H 7.041071 7.234403 6.307456 1.070822 2.111425 27 H 7.484103 8.087391 7.509925 2.133027 1.075001 28 H 6.212764 7.160364 7.006567 3.373825 2.131272 29 H 5.005962 3.954159 2.625239 5.877592 7.064258 30 H 7.254363 6.318862 4.948751 6.207645 7.571780 31 H 8.159028 7.571643 6.207489 4.948992 6.319117 32 H 7.246940 7.064217 5.877509 2.625485 3.954430 16 17 18 19 20 16 C 0.000000 17 C 6.490540 0.000000 18 C 7.084333 1.371727 0.000000 19 C 6.509131 2.388059 1.391641 0.000000 20 C 5.167166 2.745798 2.388046 1.371724 0.000000 21 H 2.676000 7.569953 8.523537 8.322596 7.115129 22 H 4.564150 7.115014 8.322518 8.523547 7.570015 23 H 6.212763 6.219701 7.569900 8.159495 7.548689 24 H 7.484113 4.961322 6.314288 7.254043 7.054999 25 H 7.041041 2.637410 3.947931 5.008746 5.069785 26 H 3.348610 5.069997 5.009018 3.948242 2.637697 27 H 2.128391 7.055077 7.254190 6.314499 4.961523 28 H 1.075331 7.548711 8.159584 7.570074 6.219894 29 H 7.246933 1.070824 2.099473 3.347867 3.816321 30 H 8.159114 2.123620 1.074894 2.146796 3.365025 31 H 7.254583 3.365029 2.146787 1.074895 2.123634 32 H 5.006220 3.816306 3.347839 2.099449 1.070808 21 22 23 24 25 21 H 0.000000 22 H 2.432962 0.000000 23 H 4.706621 2.437185 0.000000 24 H 6.685754 4.733684 2.460090 0.000000 25 H 7.146689 5.870623 4.234359 2.415273 0.000000 26 H 5.870574 7.146683 7.964057 8.269829 6.827562 27 H 4.733647 6.685729 8.191843 9.162309 8.269768 28 H 2.437145 4.706592 6.663635 8.191850 7.964032 29 H 8.025599 7.247134 5.998603 4.372092 1.957566 30 H 9.554095 9.232692 8.290634 6.783390 4.368662 31 H 9.232814 9.554129 9.234251 8.291618 6.002281 32 H 7.247320 8.025718 8.279344 7.993024 6.098766 26 27 28 29 30 26 H 0.000000 27 H 2.415189 0.000000 28 H 4.234319 2.460097 0.000000 29 H 6.098977 7.993082 8.279323 0.000000 30 H 6.002579 8.291784 9.234336 2.411415 0.000000 31 H 4.369022 6.783674 8.290870 4.235675 2.481470 32 H 1.957894 4.372369 5.998877 4.886595 4.235658 31 32 31 H 0.000000 32 H 2.411419 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.625335 0.701467 0.004288 2 6 1.625291 -0.701657 0.004414 3 6 0.349423 -1.442411 0.010882 4 6 -0.866413 -0.721288 -0.002523 5 6 -0.866338 0.721331 -0.002516 6 6 0.349570 1.442323 0.010755 7 6 -2.095361 -1.414451 -0.009181 8 6 -3.329235 -0.668450 -0.023984 9 6 -3.329155 0.668814 -0.024038 10 6 -2.095181 1.414660 -0.009182 11 6 -2.104286 2.809545 0.001370 12 6 -0.920178 3.506263 0.021025 13 6 0.291881 2.829437 0.026064 14 6 0.291509 -2.829530 0.026002 15 6 -0.920642 -3.506188 0.020779 16 6 -2.104665 -2.809325 0.001292 17 6 2.858907 1.372776 -0.008607 18 6 4.051829 0.695668 -0.018479 19 6 4.051807 -0.695973 -0.018103 20 6 2.858857 -1.373022 -0.008073 21 1 -4.254495 -1.216244 -0.034790 22 1 -4.254346 1.216718 -0.034973 23 1 -3.044155 3.331991 -0.004454 24 1 -0.925152 4.581191 0.032534 25 1 1.189146 3.413641 0.043391 26 1 1.188651 -3.413921 0.042806 27 1 -0.925745 -4.581118 0.032010 28 1 -3.044605 -3.331644 -0.004433 29 1 2.888226 2.443181 -0.014912 30 1 4.978313 1.240573 -0.028651 31 1 4.978284 -1.240898 -0.027910 32 1 2.888142 -2.443414 -0.013724 ---------------------------------------------------------- Rotational constants (GHZ): 0.5195031 0.3884202 0.2222624 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1376.7265186896 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.124D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 SCF Done: E(RHF) = -764.420566691 A.U. after 17 cycles Convg = 0.7626D-08 -V/T = 2.0009 S**2 = 0.0000 Requested number of processors reduced to: 2 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634949 -0.000893975 0.000051653 2 6 0.000166510 0.001045776 0.000252266 3 6 0.000291427 0.000284300 0.000362487 4 6 -0.000569471 0.000022889 -0.000358233 5 6 -0.000525510 -0.000207612 -0.000365992 6 6 0.000419863 -0.000183137 0.000296053 7 6 -0.000147501 -0.000618514 -0.000313256 8 6 -0.000082246 0.000734572 0.000248265 9 6 0.000277183 -0.000719331 0.000079143 10 6 -0.000430759 0.000533679 -0.000172836 11 6 0.000269248 -0.000852005 0.000048838 12 6 -0.000592597 -0.000398760 -0.000387283 13 6 0.000453688 0.000192824 0.000294184 14 6 0.000482417 -0.000019057 0.000306594 15 6 -0.000724649 0.000151145 -0.000334953 16 6 -0.000152747 0.000845125 0.000231606 17 6 -0.000752962 -0.000524338 -0.000412016 18 6 0.000740879 0.001000978 0.000497071 19 6 0.001136950 -0.000617198 0.000325056 20 6 -0.000905746 0.000200688 -0.000334286 21 1 0.000236129 -0.000153174 -0.000008464 22 1 0.000141562 0.000245859 0.000030051 23 1 0.000206035 0.000147192 0.000072686 24 1 -0.000050500 0.000194708 0.000023290 25 1 -0.000402542 0.000062387 -0.000110506 26 1 -0.000339401 -0.000212545 -0.000167375 27 1 0.000048233 -0.000195178 -0.000024315 28 1 0.000250628 -0.000048647 0.000058450 29 1 0.000028250 0.000444987 0.000019302 30 1 -0.000199219 0.000068444 -0.000059680 31 1 -0.000145588 -0.000140902 -0.000081117 32 1 0.000237487 -0.000391180 -0.000066684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136950 RMS 0.000414431 Internal Forces: Max 0.000853997 RMS 0.000210768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.01D+00 RLast= 5.21D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01391 0.01546 0.01672 0.01690 0.01704 Eigenvalues --- 0.01715 0.01765 0.01789 0.01810 0.01848 Eigenvalues --- 0.01899 0.01950 0.02021 0.02038 0.02041 Eigenvalues --- 0.02057 0.02068 0.02070 0.02075 0.02107 Eigenvalues --- 0.02113 0.02137 0.02140 0.02173 0.02174 Eigenvalues --- 0.02190 0.02190 0.02206 0.02242 0.14685 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16037 0.22000 0.22089 0.22200 0.22531 Eigenvalues --- 0.22813 0.23577 0.23589 0.24377 0.24492 Eigenvalues --- 0.24910 0.24956 0.24997 0.24999 0.32102 Eigenvalues --- 0.33393 0.33402 0.33413 0.33423 0.33439 Eigenvalues --- 0.33448 0.33457 0.33748 0.33789 0.33790 Eigenvalues --- 0.33793 0.34102 0.34932 0.36187 0.36751 Eigenvalues --- 0.38011 0.38841 0.39519 0.40032 0.40113 Eigenvalues --- 0.40603 0.40920 0.41567 0.43081 0.43212 Eigenvalues --- 0.44674 0.44933 0.44976 0.45131 0.46101 Eigenvalues --- 0.46274 0.47102 0.47207 0.50999 0.58253 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.14620419D-05. Quartic linear search produced a step of 0.00678. Iteration 1 RMS(Cart)= 0.00601463 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000143 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65152 -0.00085 0.00000 -0.00201 -0.00201 2.64951 R2 2.78797 -0.00050 0.00007 -0.00075 -0.00068 2.78729 R3 2.67144 -0.00071 0.00001 -0.00168 -0.00168 2.66977 R4 2.72616 -0.00037 0.00002 -0.00084 -0.00082 2.72533 R5 2.78790 -0.00046 0.00007 -0.00063 -0.00057 2.78733 R6 2.67143 -0.00070 0.00001 -0.00166 -0.00166 2.66978 R7 2.66634 -0.00007 0.00004 0.00016 0.00020 2.66654 R8 2.72487 0.00036 0.00003 0.00127 0.00131 2.72618 R9 2.52706 -0.00042 0.00000 -0.00082 -0.00082 2.52624 R10 2.66633 -0.00006 0.00004 0.00018 0.00022 2.66654 R11 2.72488 0.00036 0.00004 0.00127 0.00130 2.72618 R12 2.63608 -0.00053 0.00001 -0.00113 -0.00112 2.63496 R13 2.59651 0.00044 0.00001 0.00105 0.00106 2.59757 R14 2.62369 -0.00009 0.00005 0.00022 0.00027 2.62396 R15 2.62339 -0.00051 0.00002 -0.00091 -0.00088 2.62251 R16 2.62371 -0.00011 0.00005 0.00017 0.00022 2.62394 R17 2.62339 -0.00051 0.00002 -0.00091 -0.00088 2.62251 R18 2.63606 -0.00052 0.00001 -0.00110 -0.00109 2.63497 R19 2.59651 0.00045 0.00001 0.00106 0.00107 2.59758 R20 2.65405 0.00011 0.00006 0.00081 0.00087 2.65493 R21 2.59219 -0.00085 0.00002 -0.00164 -0.00162 2.59056 R22 2.62982 0.00072 0.00002 0.00174 0.00176 2.63158 R23 2.65409 0.00009 0.00006 0.00076 0.00083 2.65491 R24 2.59218 -0.00085 0.00002 -0.00164 -0.00162 2.59056 R25 2.03205 0.00026 0.00002 0.00094 0.00096 2.03301 R26 2.03205 0.00026 0.00002 0.00094 0.00096 2.03301 R27 2.03208 0.00026 0.00002 0.00090 0.00093 2.03301 R28 2.03146 0.00020 0.00002 0.00073 0.00075 2.03221 R29 2.02358 0.00041 0.00000 0.00116 0.00116 2.02474 R30 2.02356 0.00042 0.00000 0.00120 0.00120 2.02476 R31 2.03146 0.00020 0.00002 0.00073 0.00075 2.03220 R32 2.03208 0.00026 0.00002 0.00091 0.00093 2.03301 R33 2.02356 0.00042 0.00000 0.00122 0.00122 2.02479 R34 2.03126 0.00022 0.00002 0.00076 0.00078 2.03204 R35 2.03126 0.00022 0.00002 0.00076 0.00078 2.03204 R36 2.02353 0.00044 0.00000 0.00127 0.00127 2.02480 A1 2.09685 0.00010 0.00000 0.00037 0.00037 2.09721 A2 2.08015 -0.00012 -0.00001 -0.00059 -0.00060 2.07955 A3 2.10605 0.00004 0.00001 0.00033 0.00034 2.10639 A4 2.09688 0.00008 0.00000 0.00033 0.00032 2.09720 A5 2.10605 0.00004 0.00001 0.00033 0.00034 2.10639 A6 2.08017 -0.00013 -0.00001 -0.00061 -0.00063 2.07954 A7 2.09272 -0.00005 -0.00002 -0.00041 -0.00043 2.09230 A8 2.08439 0.00000 0.00001 0.00009 0.00010 2.08449 A9 2.08427 0.00008 -0.00002 0.00012 0.00010 2.08437 A10 2.11450 -0.00008 0.00001 -0.00019 -0.00018 2.11432 A11 2.08443 0.00000 0.00001 0.00004 0.00005 2.08448 A12 2.09269 -0.00004 -0.00002 -0.00037 -0.00038 2.09231 A13 2.11449 -0.00008 0.00001 -0.00018 -0.00017 2.11432 A14 2.08425 0.00009 -0.00002 0.00014 0.00012 2.08437 A15 2.09095 -0.00003 0.00001 -0.00007 -0.00006 2.09089 A16 2.10798 -0.00005 0.00001 -0.00007 -0.00006 2.10792 A17 2.09616 0.00001 0.00001 0.00026 0.00026 2.09642 A18 2.13849 -0.00015 0.00001 -0.00045 -0.00044 2.13805 A19 2.06452 0.00028 0.00000 0.00107 0.00107 2.06559 A20 2.10047 -0.00006 -0.00001 -0.00021 -0.00022 2.10025 A21 2.12155 -0.00016 0.00001 -0.00067 -0.00067 2.12089 A22 2.13856 -0.00018 0.00001 -0.00056 -0.00055 2.13801 A23 2.06447 0.00031 0.00000 0.00115 0.00115 2.06562 A24 2.12157 -0.00017 0.00001 -0.00071 -0.00070 2.12087 A25 2.09095 -0.00004 0.00001 -0.00008 -0.00007 2.09089 A26 2.10796 -0.00005 0.00001 -0.00004 -0.00004 2.10793 A27 2.10049 -0.00007 -0.00001 -0.00023 -0.00024 2.10025 A28 2.09614 0.00001 0.00001 0.00028 0.00029 2.09643 A29 2.06918 0.00018 -0.00001 0.00059 0.00058 2.06976 A30 2.11711 -0.00026 0.00001 -0.00091 -0.00089 2.11622 A31 2.12699 -0.00025 0.00002 -0.00094 -0.00092 2.12607 A32 2.08702 0.00006 -0.00001 0.00033 0.00032 2.08734 A33 2.06916 0.00020 -0.00001 0.00065 0.00064 2.06980 A34 2.11717 -0.00030 0.00001 -0.00101 -0.00100 2.11617 A35 2.08701 0.00006 -0.00001 0.00034 0.00033 2.08734 A36 2.12700 -0.00025 0.00002 -0.00096 -0.00095 2.12606 A37 2.06331 -0.00005 -0.00005 -0.00094 -0.00100 2.06231 A38 2.10537 0.00013 0.00004 0.00113 0.00117 2.10655 A39 2.10538 0.00013 0.00004 0.00113 0.00117 2.10654 A40 2.06332 -0.00005 -0.00005 -0.00094 -0.00100 2.06232 A41 2.08459 -0.00003 -0.00003 -0.00055 -0.00057 2.08402 A42 2.10244 0.00002 0.00002 0.00029 0.00031 2.10274 A43 2.09809 0.00003 0.00000 0.00012 0.00013 2.09822 A44 2.08462 0.00003 0.00001 0.00009 0.00009 2.08471 A45 2.10647 -0.00001 -0.00004 -0.00061 -0.00065 2.10582 A46 2.05517 0.00018 0.00003 0.00128 0.00131 2.05648 A47 2.10651 -0.00002 -0.00004 -0.00067 -0.00071 2.10581 A48 2.05510 0.00019 0.00003 0.00138 0.00141 2.05650 A49 2.08460 0.00003 0.00001 0.00010 0.00011 2.08471 A50 2.09809 0.00004 0.00000 0.00013 0.00013 2.09822 A51 2.08460 -0.00003 -0.00003 -0.00056 -0.00058 2.08402 A52 2.10245 0.00002 0.00002 0.00027 0.00029 2.10274 A53 2.09659 0.00000 -0.00005 -0.00079 -0.00084 2.09575 A54 2.05960 0.00025 0.00004 0.00173 0.00177 2.06137 A55 2.09372 -0.00002 0.00001 -0.00010 -0.00009 2.09363 A56 2.10244 -0.00003 0.00000 -0.00023 -0.00023 2.10221 A57 2.10243 -0.00003 0.00000 -0.00021 -0.00021 2.10222 A58 2.09374 -0.00003 0.00001 -0.00013 -0.00012 2.09362 A59 2.09659 0.00000 -0.00005 -0.00080 -0.00085 2.09574 A60 2.05959 0.00025 0.00003 0.00177 0.00180 2.06139 D1 0.00010 0.00000 0.00000 0.00009 0.00009 0.00020 D2 -3.13621 -0.00003 -0.00001 -0.00221 -0.00222 -3.13842 D3 3.13654 0.00003 0.00001 0.00218 0.00218 3.13873 D4 0.00023 0.00000 0.00000 -0.00013 -0.00013 0.00011 D5 0.01575 -0.00009 -0.00003 -0.00612 -0.00615 0.00960 D6 -3.12054 -0.00012 -0.00004 -0.00827 -0.00831 -3.12885 D7 -3.12903 -0.00004 -0.00006 -0.00323 -0.00329 -3.13232 D8 0.01786 -0.00006 -0.00007 -0.00537 -0.00544 0.01242 D9 -0.01595 0.00009 0.00003 0.00615 0.00618 -0.00977 D10 3.12870 0.00004 0.00005 0.00338 0.00344 3.13213 D11 3.13129 0.00008 0.00001 0.00465 0.00466 3.13594 D12 -0.00725 0.00003 0.00003 0.00188 0.00191 -0.00534 D13 0.00012 0.00000 0.00001 -0.00009 -0.00008 0.00004 D14 3.13610 0.00001 0.00003 0.00140 0.00143 3.13753 D15 -3.13599 -0.00001 -0.00002 -0.00144 -0.00146 -3.13745 D16 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D17 -0.01585 0.00009 0.00004 0.00594 0.00598 -0.00987 D18 3.12031 0.00012 0.00004 0.00831 0.00835 3.12866 D19 3.12866 0.00004 0.00006 0.00327 0.00333 3.13199 D20 -0.01836 0.00007 0.00006 0.00564 0.00571 -0.01266 D21 0.01583 -0.00009 -0.00004 -0.00598 -0.00602 0.00981 D22 -3.13128 -0.00008 -0.00001 -0.00462 -0.00463 -3.13590 D23 -3.12856 -0.00004 -0.00006 -0.00342 -0.00348 -3.13205 D24 0.00752 -0.00003 -0.00003 -0.00206 -0.00209 0.00543 D25 -3.14069 -0.00001 -0.00002 -0.00045 -0.00046 -3.14115 D26 0.00647 -0.00002 -0.00004 -0.00193 -0.00197 0.00450 D27 0.00313 -0.00001 -0.00003 -0.00101 -0.00104 0.00209 D28 -3.13289 -0.00003 -0.00005 -0.00249 -0.00254 -3.13543 D29 -0.00653 0.00002 0.00004 0.00188 0.00192 -0.00461 D30 3.13281 0.00002 0.00005 0.00245 0.00250 3.13531 D31 3.13532 0.00005 0.00002 0.00316 0.00318 3.13850 D32 -0.00852 0.00005 0.00003 0.00373 0.00376 -0.00476 D33 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00002 D34 3.14123 -0.00003 0.00002 -0.00119 -0.00118 3.14005 D35 -3.14142 0.00003 -0.00002 0.00136 0.00134 -3.14007 D36 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D37 -0.00649 0.00002 0.00004 0.00191 0.00194 -0.00455 D38 3.14054 0.00001 0.00001 0.00056 0.00057 3.14111 D39 3.13284 0.00003 0.00005 0.00248 0.00252 3.13537 D40 -0.00331 0.00002 0.00002 0.00113 0.00115 -0.00216 D41 0.00666 -0.00002 -0.00004 -0.00203 -0.00206 0.00460 D42 -3.13519 -0.00005 -0.00002 -0.00325 -0.00326 -3.13846 D43 -3.13265 -0.00003 -0.00005 -0.00260 -0.00265 -3.13530 D44 0.00868 -0.00006 -0.00003 -0.00382 -0.00385 0.00483 D45 -0.00237 0.00001 0.00000 0.00034 0.00035 -0.00202 D46 3.13693 0.00001 0.00002 0.00092 0.00094 3.13787 D47 -3.14230 0.00002 -0.00002 0.00056 0.00054 -3.14176 D48 -0.00300 0.00002 -0.00001 0.00114 0.00113 -0.00187 D49 0.00372 -0.00001 -0.00002 -0.00085 -0.00087 0.00285 D50 3.14363 -0.00002 0.00001 -0.00107 -0.00106 3.14257 D51 -3.13798 -0.00001 -0.00002 -0.00048 -0.00050 -3.13849 D52 0.00193 -0.00002 0.00000 -0.00070 -0.00070 0.00123 D53 3.13239 0.00007 0.00000 0.00423 0.00423 3.13662 D54 -0.00631 0.00003 0.00002 0.00159 0.00161 -0.00470 D55 -0.01044 0.00007 0.00001 0.00384 0.00385 -0.00659 D56 3.13405 0.00002 0.00003 0.00120 0.00122 3.13527 D57 0.00072 0.00000 0.00000 -0.00014 -0.00014 0.00058 D58 3.14242 -0.00001 0.00001 -0.00051 -0.00050 3.14192 D59 -3.13967 0.00000 0.00000 0.00024 0.00024 -3.13943 D60 0.00203 -0.00001 0.00000 -0.00013 -0.00012 0.00191 D61 -3.13223 -0.00008 0.00001 -0.00443 -0.00442 -3.13666 D62 0.00620 -0.00003 -0.00001 -0.00157 -0.00158 0.00462 D63 0.01004 -0.00006 0.00000 -0.00340 -0.00340 0.00664 D64 -3.13472 -0.00001 -0.00002 -0.00053 -0.00056 -3.13527 D65 -0.00086 0.00001 -0.00001 0.00034 0.00033 -0.00053 D66 3.14007 -0.00001 0.00000 -0.00066 -0.00067 3.13941 D67 -3.14256 0.00002 -0.00002 0.00065 0.00063 -3.14194 D68 -0.00163 0.00000 -0.00001 -0.00036 -0.00037 -0.00200 D69 0.00230 0.00000 0.00000 -0.00025 -0.00024 0.00206 D70 -3.13703 -0.00001 -0.00001 -0.00082 -0.00082 -3.13785 D71 3.14221 -0.00002 0.00002 -0.00047 -0.00044 3.14176 D72 0.00287 -0.00002 0.00001 -0.00104 -0.00103 0.00185 D73 -0.00349 0.00001 0.00002 0.00059 0.00061 -0.00288 D74 3.13822 0.00000 0.00003 0.00029 0.00031 3.13853 D75 3.13981 0.00002 -0.00001 0.00082 0.00081 3.14063 D76 -0.00167 0.00001 0.00000 0.00051 0.00051 -0.00115 D77 -0.00213 0.00000 0.00002 0.00052 0.00054 -0.00159 D78 3.14481 -0.00003 0.00001 -0.00181 -0.00180 3.14301 D79 3.13522 0.00005 0.00002 0.00277 0.00279 3.13801 D80 -0.00103 0.00002 0.00001 0.00044 0.00045 -0.00057 D81 0.00194 0.00000 -0.00002 -0.00038 -0.00040 0.00154 D82 -3.13549 -0.00004 -0.00002 -0.00259 -0.00261 -3.13810 D83 -3.14203 0.00001 -0.00001 0.00029 0.00028 -3.14175 D84 0.00372 -0.00004 -0.00001 -0.00192 -0.00193 0.00180 D85 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D86 -3.13903 -0.00001 -0.00001 -0.00083 -0.00084 -3.13987 D87 3.13928 0.00001 0.00002 0.00068 0.00070 3.13997 D88 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D89 0.00186 0.00000 -0.00002 -0.00041 -0.00042 0.00143 D90 3.13823 0.00003 -0.00001 0.00171 0.00170 3.13993 D91 -3.13571 -0.00004 -0.00002 -0.00243 -0.00245 -3.13816 D92 0.00067 -0.00002 -0.00001 -0.00032 -0.00033 0.00033 D93 -0.00208 0.00000 0.00002 0.00055 0.00057 -0.00151 D94 3.14199 -0.00001 0.00000 -0.00028 -0.00028 3.14171 D95 3.13557 0.00004 0.00002 0.00253 0.00255 3.13812 D96 -0.00355 0.00003 0.00001 0.00170 0.00171 -0.00184 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.022793 0.001800 NO RMS Displacement 0.006017 0.001200 NO Predicted change in Energy=-1.573081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.607997 0.396911 -0.622184 2 6 -1.271403 -0.955533 -0.775057 3 6 0.038592 -1.450158 -0.311602 4 6 0.939324 -0.547226 0.296132 5 6 0.593171 0.843954 0.453256 6 6 -0.653703 1.332050 0.002666 7 6 2.193944 -1.005282 0.751365 8 6 3.105921 -0.074931 1.370983 9 6 2.785074 1.214630 1.516599 10 6 1.514961 1.723643 1.059538 11 6 1.191223 3.071691 1.208566 12 6 -0.021127 3.543063 0.764186 13 6 -0.931980 2.682328 0.168042 14 6 0.426218 -2.776443 -0.448437 15 6 1.661852 -3.221119 0.000316 16 6 2.539486 -2.347264 0.596641 17 6 -2.866040 0.831584 -1.071856 18 6 -3.762412 -0.027751 -1.652667 19 6 -3.428049 -1.371023 -1.804572 20 6 -2.206568 -1.817849 -1.371445 21 1 4.055737 -0.446584 1.713213 22 1 3.471258 1.902516 1.978506 23 1 1.898672 3.736733 1.671843 24 1 -0.271353 4.582982 0.875700 25 1 -1.863787 3.092898 -0.165376 26 1 -0.225567 -3.491337 -0.909004 27 1 1.927783 -4.255863 -0.122401 28 1 3.497594 -2.689696 0.946160 29 1 -3.149228 1.859299 -0.963885 30 1 -4.717386 0.337156 -1.986062 31 1 -4.121314 -2.057358 -2.256918 32 1 -1.975373 -2.856508 -1.497160 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402059 0.000000 3 C 2.493869 1.474969 0.000000 4 C 2.867672 2.490277 1.412779 0.000000 5 C 2.490293 2.867672 2.481032 1.442183 0.000000 6 C 1.474991 2.493880 2.884219 2.481035 1.412785 7 C 4.278731 3.786961 2.444045 1.411072 2.463944 8 C 5.139686 4.953980 3.759102 2.464246 2.828513 9 C 4.954002 5.139679 4.241059 2.828510 2.464252 10 C 3.786987 4.278732 3.759349 2.463938 1.411073 11 C 4.282724 5.120333 4.907808 3.740661 2.427131 12 C 3.786615 4.916281 5.108145 4.227530 2.785539 13 C 2.510893 3.773416 4.271944 3.734729 2.405628 14 C 3.773380 2.510839 1.388528 2.405633 3.734729 15 C 4.916255 3.786564 2.422512 2.785544 4.227535 16 C 5.120317 4.282680 2.807877 2.427130 3.740665 17 C 1.404927 2.413450 3.771104 4.272389 3.780511 18 C 2.425641 2.799304 4.274264 5.116053 4.915881 19 C 2.799325 2.425624 3.775291 4.915847 5.116065 20 C 2.413470 1.404920 2.509822 3.780467 4.272384 21 H 6.184128 5.901605 4.609174 3.424948 3.904144 22 H 5.901633 6.184124 5.316786 3.904140 3.424957 23 H 5.358517 6.168797 5.856432 4.600569 3.399626 24 H 4.642570 5.865172 6.156665 5.302892 3.860853 25 H 2.746352 4.136716 4.927452 4.617458 3.387786 26 H 4.136647 2.746274 2.143147 3.387789 4.617449 27 H 5.865137 4.642514 3.387746 3.860857 5.302897 28 H 6.168785 5.358474 3.883698 3.399626 4.600578 29 H 2.151913 3.388976 4.641140 4.908692 4.128530 30 H 3.395885 3.874581 5.349546 6.163515 5.865930 31 H 3.874604 3.395869 4.632253 5.865887 6.163524 32 H 3.388994 2.151909 2.727531 4.128455 4.908662 6 7 8 9 10 6 C 0.000000 7 C 3.759357 0.000000 8 C 4.241068 1.442630 0.000000 9 C 3.759118 2.421369 1.336831 0.000000 10 C 2.444059 2.828961 2.421368 1.442631 0.000000 11 C 2.807899 4.223291 3.686961 2.466560 1.394363 12 C 2.422529 5.059066 4.820427 3.723237 2.399394 13 C 1.388538 4.869305 5.035294 4.217728 2.775133 14 C 4.271936 2.775139 4.217733 5.035299 4.869304 15 C 5.108145 2.399402 3.723246 4.820437 5.059071 16 C 4.907811 1.394365 2.466566 3.686967 4.223293 17 C 2.509881 5.683455 6.515640 6.227513 4.952957 18 C 3.775349 6.497162 7.504578 7.379521 6.186607 19 C 4.274308 6.186549 7.379483 7.504577 6.497186 20 C 3.771131 4.952887 6.227456 6.515613 5.683451 21 H 5.316797 2.168771 1.075823 2.100684 3.404807 22 H 4.609195 3.404805 2.100679 1.075822 2.168778 23 H 3.883719 4.839543 4.009583 2.677837 2.138851 24 H 3.387763 6.109160 5.774724 4.593287 3.376468 25 H 2.143159 5.839578 6.090447 5.288557 3.845934 26 H 4.927423 3.845950 5.288571 6.090455 5.839573 27 H 6.156662 3.376476 4.593299 5.774735 6.109165 28 H 5.856440 2.138855 2.677850 4.009595 4.839551 29 H 2.727610 6.300587 6.951240 6.464080 5.085991 30 H 4.632319 7.553948 8.523128 8.326194 7.073908 31 H 5.349592 7.073834 8.326141 8.523118 7.553969 32 H 4.641153 5.085873 6.463974 6.951170 6.300549 11 12 13 14 15 11 C 0.000000 12 C 1.374576 0.000000 13 C 2.396306 1.387770 0.000000 14 C 6.126301 6.450328 5.658880 0.000000 15 C 6.425015 7.012138 6.450331 1.387771 0.000000 16 C 5.617591 6.425011 6.126301 2.396307 1.374579 17 C 5.165248 4.337822 2.950117 4.923969 6.170556 18 C 6.506280 5.708686 4.320978 5.152679 6.507887 19 C 7.081975 6.507986 5.152787 4.320842 5.708552 20 C 6.489147 6.170611 4.924041 2.949984 4.337691 21 H 4.564906 5.782625 6.087278 4.824353 4.045089 22 H 2.675507 4.045087 4.824354 6.087281 5.782631 23 H 1.075822 2.132365 3.374282 7.006081 7.159734 24 H 2.129302 1.075397 2.133001 7.510065 8.087494 25 H 3.349813 2.112375 1.071448 6.306616 7.233560 26 H 7.040222 7.233543 6.306598 1.071456 2.112399 27 H 7.483785 8.087493 7.510066 2.132999 1.075395 28 H 6.211424 7.159735 7.006085 3.374282 2.132365 29 H 5.002894 3.950481 2.621988 5.877040 7.063060 30 H 7.252240 6.316372 4.946645 6.206082 7.569789 31 H 8.157191 7.569896 6.206199 4.946487 6.316206 32 H 7.245124 7.063092 5.877096 2.621806 3.950288 16 17 18 19 20 16 C 0.000000 17 C 6.489119 0.000000 18 C 7.081910 1.370868 0.000000 19 C 6.506177 2.388347 1.392571 0.000000 20 C 5.165140 2.746661 2.388344 1.370864 0.000000 21 H 2.675506 7.569763 8.522207 8.320844 7.114207 22 H 4.564907 7.114279 8.320897 8.522217 7.569742 23 H 6.211419 6.218542 7.567799 8.157732 7.547713 24 H 7.483782 4.959674 6.311813 7.252500 7.054456 25 H 7.040230 2.634343 3.944016 5.006044 5.068287 26 H 3.349834 5.068162 5.005870 3.943813 2.634156 27 H 2.129308 7.054384 7.252377 6.311651 4.959525 28 H 1.075823 7.547691 8.157668 7.567691 6.218430 29 H 7.245127 1.071472 2.100327 3.349549 3.817869 30 H 8.157123 2.123138 1.075307 2.147838 3.365414 31 H 7.252110 3.365423 2.147845 1.075309 2.123130 32 H 5.002727 3.817878 3.349561 2.100341 1.071480 21 22 23 24 25 21 H 0.000000 22 H 2.435213 0.000000 23 H 4.706886 2.435451 0.000000 24 H 6.687425 4.733732 2.461501 0.000000 25 H 7.148271 5.871622 4.236271 2.416616 0.000000 26 H 5.871636 7.148278 7.963552 8.269334 6.825606 27 H 4.733738 6.687433 8.191566 9.162837 8.269350 28 H 2.435457 4.706894 6.661994 8.191567 7.963561 29 H 8.024678 7.245024 5.996091 4.368602 1.952368 30 H 9.553354 9.231579 8.289127 6.781145 4.364864 31 H 9.231506 9.553355 9.232925 8.290333 5.999677 32 H 7.244895 8.024609 8.277779 7.992506 6.097666 26 27 28 29 30 26 H 0.000000 27 H 2.416643 0.000000 28 H 4.236294 2.461505 0.000000 29 H 6.097550 7.992456 8.277794 0.000000 30 H 5.999488 8.290196 9.232858 2.412651 0.000000 31 H 4.364632 6.780942 8.288988 4.237581 2.482411 32 H 1.952116 4.368385 5.995915 4.888880 4.237588 31 32 31 H 0.000000 32 H 2.412662 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.624422 -0.701102 0.001780 2 6 -1.624465 0.700958 0.001923 3 6 -0.349215 1.442077 0.005673 4 6 0.865726 0.721110 -0.002743 5 6 0.865786 -0.721073 -0.002744 6 6 -0.349101 -1.442141 0.005628 7 6 2.094645 1.414557 -0.006217 8 6 3.329379 0.668546 -0.015368 9 6 3.329441 -0.668284 -0.015333 10 6 2.094772 -1.414404 -0.006172 11 6 2.103804 -2.808718 0.001337 12 6 0.919312 -3.506044 0.014454 13 6 -0.292361 -2.829474 0.016903 14 6 -0.292626 2.829406 0.016840 15 6 0.918983 3.506093 0.014338 16 6 2.103542 2.808873 0.001212 17 6 -2.858015 -1.373419 -0.005753 18 6 -4.050025 -0.696394 -0.011046 19 6 -4.050051 0.696178 -0.010822 20 6 -2.858069 1.373243 -0.005339 21 1 4.254422 1.217784 -0.020808 22 1 4.254537 -1.217430 -0.020781 23 1 3.044410 -3.330873 -0.001491 24 1 0.924368 -4.581394 0.023148 25 1 -1.190955 -3.412890 0.029334 26 1 -1.191298 3.412716 0.029297 27 1 0.923932 4.581443 0.022932 28 1 3.044097 3.331121 -0.001650 29 1 -2.885804 -2.444524 -0.009353 30 1 -4.977010 -1.241325 -0.016913 31 1 -4.977053 1.241086 -0.016435 32 1 -2.885878 2.444356 -0.008575 ---------------------------------------------------------- Rotational constants (GHZ): 0.5195934 0.3886574 0.2223491 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1376.9162653361 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.121D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 SCF Done: E(RHF) = -764.420585550 A.U. after 17 cycles Convg = 0.6617D-08 -V/T = 2.0009 S**2 = 0.0000 Requested number of processors reduced to: 2 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353216 -0.000213385 0.000113383 2 6 0.000216005 0.000325401 0.000181243 3 6 -0.000093088 0.000307003 -0.000019055 4 6 -0.000087799 -0.000172155 -0.000095997 5 6 -0.000163810 0.000125528 -0.000065499 6 6 0.000054169 -0.000302601 -0.000085494 7 6 -0.000027930 -0.000231741 -0.000052908 8 6 0.000146782 0.000011915 0.000051968 9 6 0.000134536 0.000042434 0.000059404 10 6 -0.000132207 0.000199453 -0.000007586 11 6 0.000359763 -0.000312343 0.000115424 12 6 -0.000435983 -0.000046138 -0.000214526 13 6 0.000124356 0.000314908 0.000140861 14 6 0.000273919 -0.000250870 0.000067249 15 6 -0.000422765 -0.000117137 -0.000214017 16 6 0.000182126 0.000410104 0.000190695 17 6 -0.000379864 -0.000059073 -0.000219397 18 6 0.000098696 0.000530265 0.000173565 19 6 0.000342219 -0.000448503 0.000051292 20 6 -0.000381597 -0.000081738 -0.000219370 21 1 -0.000105910 0.000073529 -0.000029059 22 1 -0.000060675 -0.000104474 -0.000051673 23 1 -0.000110839 -0.000012337 -0.000068544 24 1 0.000053619 -0.000091755 0.000018395 25 1 0.000122673 0.000010670 0.000141160 26 1 0.000129499 0.000019552 0.000150871 27 1 0.000008378 0.000099602 0.000038302 28 1 -0.000108409 -0.000025790 -0.000069195 29 1 -0.000037492 -0.000172418 -0.000076787 30 1 0.000061200 -0.000090959 0.000005215 31 1 0.000010704 0.000107123 0.000030736 32 1 -0.000123493 0.000155929 -0.000040657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530265 RMS 0.000187340 Internal Forces: Max 0.000388150 RMS 0.000090902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.20D+00 RLast= 2.74D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00971 0.01546 0.01671 0.01690 0.01704 Eigenvalues --- 0.01729 0.01765 0.01776 0.01811 0.01848 Eigenvalues --- 0.01896 0.01950 0.02021 0.02029 0.02043 Eigenvalues --- 0.02058 0.02062 0.02070 0.02095 0.02107 Eigenvalues --- 0.02120 0.02137 0.02142 0.02173 0.02174 Eigenvalues --- 0.02188 0.02191 0.02206 0.02242 0.15541 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16720 0.22000 0.22089 0.22203 0.22531 Eigenvalues --- 0.22887 0.23590 0.24076 0.24493 0.24717 Eigenvalues --- 0.24901 0.24960 0.24999 0.25034 0.31831 Eigenvalues --- 0.33224 0.33396 0.33413 0.33422 0.33424 Eigenvalues --- 0.33440 0.33454 0.33459 0.33789 0.33791 Eigenvalues --- 0.33793 0.34049 0.34122 0.36186 0.36870 Eigenvalues --- 0.37759 0.38841 0.39473 0.40031 0.40066 Eigenvalues --- 0.40282 0.40606 0.43073 0.43098 0.44192 Eigenvalues --- 0.44674 0.44948 0.44979 0.45802 0.46274 Eigenvalues --- 0.46828 0.47207 0.47915 0.51020 0.56115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01892129D-05. Quartic linear search produced a step of 0.24843. Iteration 1 RMS(Cart)= 0.00609053 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000155 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64951 -0.00018 -0.00050 -0.00067 -0.00117 2.64833 R2 2.78729 -0.00006 -0.00017 0.00013 -0.00003 2.78725 R3 2.66977 -0.00016 -0.00042 -0.00052 -0.00094 2.66883 R4 2.72533 -0.00001 -0.00020 0.00003 -0.00018 2.72515 R5 2.78733 -0.00008 -0.00014 0.00004 -0.00010 2.78723 R6 2.66978 -0.00016 -0.00041 -0.00055 -0.00096 2.66882 R7 2.66654 0.00002 0.00005 0.00033 0.00037 2.66691 R8 2.72618 0.00002 0.00033 0.00036 0.00069 2.72687 R9 2.52624 -0.00013 -0.00020 -0.00041 -0.00061 2.52563 R10 2.66654 0.00002 0.00005 0.00032 0.00037 2.66691 R11 2.72618 0.00002 0.00032 0.00036 0.00068 2.72686 R12 2.63496 -0.00031 -0.00028 -0.00093 -0.00120 2.63376 R13 2.59757 0.00013 0.00026 0.00045 0.00071 2.59829 R14 2.62396 0.00017 0.00007 0.00075 0.00082 2.62478 R15 2.62251 -0.00035 -0.00022 -0.00092 -0.00114 2.62137 R16 2.62394 0.00018 0.00006 0.00079 0.00085 2.62479 R17 2.62251 -0.00035 -0.00022 -0.00092 -0.00114 2.62137 R18 2.63497 -0.00031 -0.00027 -0.00094 -0.00121 2.63376 R19 2.59758 0.00012 0.00027 0.00043 0.00070 2.59828 R20 2.65493 0.00026 0.00022 0.00119 0.00141 2.65633 R21 2.59056 -0.00039 -0.00040 -0.00106 -0.00147 2.58910 R22 2.63158 0.00014 0.00044 0.00057 0.00101 2.63258 R23 2.65491 0.00028 0.00021 0.00122 0.00143 2.65634 R24 2.59056 -0.00038 -0.00040 -0.00105 -0.00145 2.58911 R25 2.03301 -0.00013 0.00024 -0.00029 -0.00005 2.03296 R26 2.03301 -0.00013 0.00024 -0.00029 -0.00005 2.03296 R27 2.03301 -0.00011 0.00023 -0.00025 -0.00002 2.03299 R28 2.03221 -0.00010 0.00019 -0.00023 -0.00004 2.03216 R29 2.02474 -0.00015 0.00029 -0.00047 -0.00018 2.02456 R30 2.02476 -0.00016 0.00030 -0.00050 -0.00021 2.02455 R31 2.03220 -0.00010 0.00019 -0.00022 -0.00004 2.03216 R32 2.03301 -0.00011 0.00023 -0.00025 -0.00002 2.03299 R33 2.02479 -0.00016 0.00030 -0.00051 -0.00021 2.02458 R34 2.03204 -0.00009 0.00019 -0.00019 0.00001 2.03204 R35 2.03204 -0.00009 0.00019 -0.00019 0.00001 2.03205 R36 2.02480 -0.00017 0.00032 -0.00055 -0.00023 2.02457 A1 2.09721 0.00001 0.00009 0.00006 0.00014 2.09736 A2 2.07955 -0.00001 -0.00015 -0.00011 -0.00027 2.07928 A3 2.10639 -0.00001 0.00008 0.00006 0.00014 2.10653 A4 2.09720 0.00001 0.00008 0.00009 0.00016 2.09736 A5 2.10639 -0.00001 0.00008 0.00006 0.00014 2.10653 A6 2.07954 0.00000 -0.00016 -0.00009 -0.00025 2.07929 A7 2.09230 0.00005 -0.00011 0.00012 0.00002 2.09231 A8 2.08449 -0.00005 0.00002 -0.00017 -0.00015 2.08434 A9 2.08437 0.00006 0.00003 0.00025 0.00028 2.08465 A10 2.11432 -0.00002 -0.00004 -0.00008 -0.00013 2.11420 A11 2.08448 -0.00004 0.00001 -0.00015 -0.00014 2.08434 A12 2.09231 0.00005 -0.00009 0.00010 0.00000 2.09231 A13 2.11432 -0.00002 -0.00004 -0.00008 -0.00012 2.11420 A14 2.08437 0.00006 0.00003 0.00024 0.00027 2.08465 A15 2.09089 0.00001 -0.00001 0.00014 0.00012 2.09101 A16 2.10792 -0.00008 -0.00001 -0.00038 -0.00039 2.10753 A17 2.09642 -0.00002 0.00007 -0.00006 0.00001 2.09643 A18 2.13805 0.00010 -0.00011 0.00043 0.00033 2.13838 A19 2.06559 -0.00010 0.00027 -0.00035 -0.00008 2.06551 A20 2.10025 0.00002 -0.00005 0.00000 -0.00006 2.10020 A21 2.12089 0.00003 -0.00017 0.00019 0.00002 2.12091 A22 2.13801 0.00012 -0.00014 0.00051 0.00039 2.13840 A23 2.06562 -0.00011 0.00029 -0.00040 -0.00012 2.06550 A24 2.12087 0.00004 -0.00017 0.00022 0.00004 2.12091 A25 2.09089 0.00002 -0.00002 0.00014 0.00012 2.09101 A26 2.10793 -0.00008 -0.00001 -0.00039 -0.00040 2.10753 A27 2.10025 0.00002 -0.00006 0.00000 -0.00006 2.10019 A28 2.09643 -0.00002 0.00007 -0.00006 0.00001 2.09644 A29 2.06976 -0.00005 0.00014 -0.00020 -0.00006 2.06970 A30 2.11622 0.00003 -0.00022 0.00012 -0.00010 2.11612 A31 2.12607 0.00005 -0.00023 0.00028 0.00005 2.12611 A32 2.08734 0.00001 0.00008 -0.00005 0.00003 2.08738 A33 2.06980 -0.00007 0.00016 -0.00029 -0.00013 2.06967 A34 2.11617 0.00006 -0.00025 0.00023 -0.00001 2.11616 A35 2.08734 0.00001 0.00008 -0.00004 0.00005 2.08739 A36 2.12606 0.00005 -0.00024 0.00030 0.00006 2.12612 A37 2.06231 0.00004 -0.00025 -0.00006 -0.00031 2.06200 A38 2.10655 -0.00002 0.00029 0.00015 0.00044 2.10699 A39 2.10654 -0.00002 0.00029 0.00015 0.00044 2.10698 A40 2.06232 0.00004 -0.00025 -0.00007 -0.00032 2.06200 A41 2.08402 0.00008 -0.00014 0.00041 0.00027 2.08429 A42 2.10274 -0.00006 0.00008 -0.00036 -0.00028 2.10246 A43 2.09822 -0.00005 0.00003 -0.00032 -0.00029 2.09793 A44 2.08471 0.00003 0.00002 0.00032 0.00035 2.08506 A45 2.10582 0.00007 -0.00016 0.00035 0.00019 2.10601 A46 2.05648 -0.00011 0.00033 -0.00054 -0.00021 2.05627 A47 2.10581 0.00008 -0.00018 0.00038 0.00020 2.10601 A48 2.05650 -0.00012 0.00035 -0.00059 -0.00024 2.05627 A49 2.08471 0.00003 0.00003 0.00033 0.00036 2.08507 A50 2.09822 -0.00005 0.00003 -0.00034 -0.00030 2.09792 A51 2.08402 0.00008 -0.00014 0.00042 0.00027 2.08429 A52 2.10274 -0.00006 0.00007 -0.00035 -0.00028 2.10246 A53 2.09575 0.00008 -0.00021 0.00029 0.00008 2.09582 A54 2.06137 -0.00012 0.00044 -0.00056 -0.00012 2.06125 A55 2.09363 0.00006 -0.00002 0.00059 0.00057 2.09420 A56 2.10221 -0.00007 -0.00006 -0.00054 -0.00060 2.10161 A57 2.10222 -0.00008 -0.00005 -0.00056 -0.00061 2.10161 A58 2.09362 0.00006 -0.00003 0.00059 0.00056 2.09418 A59 2.09574 0.00008 -0.00021 0.00032 0.00011 2.09584 A60 2.06139 -0.00013 0.00045 -0.00061 -0.00017 2.06122 D1 0.00020 0.00000 0.00002 -0.00015 -0.00013 0.00006 D2 -3.13842 0.00000 -0.00055 -0.00093 -0.00148 -3.13990 D3 3.13873 0.00000 0.00054 0.00073 0.00127 3.14000 D4 0.00011 0.00000 -0.00003 -0.00005 -0.00008 0.00003 D5 0.00960 -0.00004 -0.00153 -0.00373 -0.00526 0.00434 D6 -3.12885 -0.00004 -0.00206 -0.00464 -0.00670 -3.13555 D7 -3.13232 -0.00005 -0.00082 -0.00472 -0.00553 -3.13785 D8 0.01242 -0.00006 -0.00135 -0.00562 -0.00698 0.00544 D9 -0.00977 0.00004 0.00154 0.00382 0.00536 -0.00441 D10 3.13213 0.00005 0.00085 0.00477 0.00562 3.13775 D11 3.13594 0.00002 0.00116 0.00172 0.00288 3.13882 D12 -0.00534 0.00003 0.00048 0.00266 0.00314 -0.00220 D13 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00003 D14 3.13753 0.00002 0.00036 0.00211 0.00247 3.13999 D15 -3.13745 -0.00002 -0.00036 -0.00210 -0.00246 -3.13991 D16 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D17 -0.00987 0.00004 0.00148 0.00397 0.00545 -0.00442 D18 3.12866 0.00004 0.00207 0.00477 0.00684 3.13550 D19 3.13199 0.00006 0.00083 0.00493 0.00575 3.13775 D20 -0.01266 0.00006 0.00142 0.00572 0.00714 -0.00551 D21 0.00981 -0.00004 -0.00149 -0.00392 -0.00541 0.00440 D22 -3.13590 -0.00002 -0.00115 -0.00180 -0.00295 -3.13885 D23 -3.13205 -0.00005 -0.00087 -0.00484 -0.00570 -3.13775 D24 0.00543 -0.00003 -0.00052 -0.00272 -0.00324 0.00219 D25 -3.14115 0.00000 -0.00011 -0.00023 -0.00035 -3.14150 D26 0.00450 -0.00002 -0.00049 -0.00231 -0.00280 0.00171 D27 0.00209 -0.00001 -0.00026 -0.00097 -0.00123 0.00087 D28 -3.13543 -0.00003 -0.00063 -0.00305 -0.00368 -3.13911 D29 -0.00461 0.00002 0.00048 0.00236 0.00284 -0.00178 D30 3.13531 0.00003 0.00062 0.00311 0.00373 3.13903 D31 3.13850 0.00001 0.00079 0.00110 0.00189 3.14039 D32 -0.00476 0.00001 0.00093 0.00185 0.00278 -0.00198 D33 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 D34 3.14005 0.00002 -0.00029 0.00127 0.00098 3.14103 D35 -3.14007 -0.00002 0.00033 -0.00124 -0.00091 -3.14098 D36 -0.00004 0.00000 0.00001 0.00004 0.00006 0.00002 D37 -0.00455 0.00002 0.00048 0.00230 0.00278 -0.00177 D38 3.14111 0.00000 0.00014 0.00021 0.00035 3.14146 D39 3.13537 0.00003 0.00063 0.00308 0.00371 3.13907 D40 -0.00216 0.00001 0.00029 0.00099 0.00127 -0.00089 D41 0.00460 -0.00002 -0.00051 -0.00233 -0.00284 0.00176 D42 -3.13846 -0.00001 -0.00081 -0.00114 -0.00195 -3.14040 D43 -3.13530 -0.00003 -0.00066 -0.00312 -0.00377 -3.13907 D44 0.00483 -0.00001 -0.00096 -0.00192 -0.00288 0.00195 D45 -0.00202 0.00002 0.00009 0.00113 0.00122 -0.00080 D46 3.13787 0.00002 0.00023 0.00192 0.00216 3.14002 D47 -3.14176 0.00000 0.00013 -0.00007 0.00006 -3.14170 D48 -0.00187 0.00001 0.00028 0.00072 0.00100 -0.00087 D49 0.00285 -0.00002 -0.00022 -0.00148 -0.00169 0.00116 D50 3.14257 0.00000 -0.00026 -0.00026 -0.00053 3.14204 D51 -3.13849 -0.00003 -0.00012 -0.00180 -0.00193 -3.14041 D52 0.00123 -0.00001 -0.00017 -0.00058 -0.00076 0.00047 D53 3.13662 0.00002 0.00105 0.00147 0.00252 3.13915 D54 -0.00470 0.00003 0.00040 0.00242 0.00282 -0.00188 D55 -0.00659 0.00004 0.00096 0.00255 0.00350 -0.00309 D56 3.13527 0.00005 0.00030 0.00350 0.00380 3.13907 D57 0.00058 0.00000 -0.00003 -0.00034 -0.00037 0.00021 D58 3.14192 0.00000 -0.00012 -0.00001 -0.00014 3.14178 D59 -3.13943 -0.00002 0.00006 -0.00138 -0.00132 -3.14075 D60 0.00191 -0.00002 -0.00003 -0.00106 -0.00109 0.00082 D61 -3.13666 -0.00001 -0.00110 -0.00133 -0.00243 -3.13909 D62 0.00462 -0.00003 -0.00039 -0.00231 -0.00270 0.00191 D63 0.00664 -0.00004 -0.00084 -0.00256 -0.00340 0.00324 D64 -3.13527 -0.00005 -0.00014 -0.00354 -0.00367 -3.13895 D65 -0.00053 0.00000 0.00008 0.00021 0.00029 -0.00024 D66 3.13941 0.00003 -0.00017 0.00140 0.00123 3.14064 D67 -3.14194 0.00000 0.00016 -0.00003 0.00013 -3.14181 D68 -0.00200 0.00002 -0.00009 0.00116 0.00107 -0.00093 D69 0.00206 -0.00002 -0.00006 -0.00117 -0.00123 0.00083 D70 -3.13785 -0.00002 -0.00020 -0.00192 -0.00212 -3.13997 D71 3.14176 0.00000 -0.00011 0.00010 -0.00001 3.14175 D72 0.00185 -0.00001 -0.00025 -0.00065 -0.00090 0.00094 D73 -0.00288 0.00002 0.00015 0.00157 0.00172 -0.00116 D74 3.13853 0.00003 0.00008 0.00180 0.00188 3.14041 D75 3.14063 0.00001 0.00020 0.00028 0.00049 3.14111 D76 -0.00115 0.00001 0.00013 0.00052 0.00065 -0.00050 D77 -0.00159 0.00001 0.00013 0.00066 0.00079 -0.00080 D78 3.14301 0.00000 -0.00045 -0.00013 -0.00057 3.14244 D79 3.13801 0.00001 0.00069 0.00110 0.00180 3.13981 D80 -0.00057 0.00001 0.00011 0.00032 0.00043 -0.00014 D81 0.00154 -0.00001 -0.00010 -0.00066 -0.00076 0.00078 D82 -3.13810 -0.00001 -0.00065 -0.00110 -0.00174 -3.13984 D83 -3.14175 0.00000 0.00007 -0.00008 -0.00001 -3.14176 D84 0.00180 0.00000 -0.00048 -0.00052 -0.00100 0.00080 D85 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00002 D86 -3.13987 -0.00001 -0.00021 -0.00055 -0.00075 -3.14062 D87 3.13997 0.00000 0.00017 0.00052 0.00069 3.14067 D88 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D89 0.00143 -0.00001 -0.00011 -0.00057 -0.00067 0.00076 D90 3.13993 0.00000 0.00042 0.00033 0.00075 3.14068 D91 -3.13816 -0.00001 -0.00061 -0.00105 -0.00166 -3.13982 D92 0.00033 -0.00001 -0.00008 -0.00016 -0.00024 0.00010 D93 -0.00151 0.00001 0.00014 0.00058 0.00072 -0.00079 D94 3.14171 0.00000 -0.00007 0.00010 0.00003 3.14174 D95 3.13812 0.00001 0.00063 0.00105 0.00169 3.13981 D96 -0.00184 0.00001 0.00042 0.00057 0.00100 -0.00084 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.028378 0.001800 NO RMS Displacement 0.006091 0.001200 NO Predicted change in Energy=-5.866216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.607664 0.396653 -0.622349 2 6 -1.271264 -0.955210 -0.775089 3 6 0.037847 -1.450451 -0.309851 4 6 0.939963 -0.546760 0.293532 5 6 0.593818 0.844326 0.450644 6 6 -0.654398 1.331494 0.004384 7 6 2.195451 -1.004351 0.747446 8 6 3.109822 -0.072853 1.362647 9 6 2.789038 1.216394 1.508214 10 6 1.516501 1.724325 1.055573 11 6 1.191419 3.070932 1.208685 12 6 -0.024164 3.541291 0.770941 13 6 -0.935217 2.680916 0.175985 14 6 0.423261 -2.778461 -0.440630 15 6 1.658843 -3.222448 0.007091 16 6 2.539408 -2.346553 0.596923 17 6 -2.864889 0.832257 -1.075720 18 6 -3.759692 -0.026053 -1.658625 19 6 -3.425290 -1.369873 -1.810491 20 6 -2.205626 -1.817110 -1.375106 21 1 4.060677 -0.444324 1.702087 22 1 3.476082 1.905228 1.967356 23 1 1.899376 3.736257 1.670760 24 1 -0.275983 4.580260 0.887401 25 1 -1.869694 3.090446 -0.150870 26 1 -0.230923 -3.495088 -0.894802 27 1 1.923259 -4.258128 -0.110728 28 1 3.498017 -2.688717 0.945300 29 1 -3.147460 1.860203 -0.969446 30 1 -4.713686 0.338865 -1.994814 31 1 -4.117938 -2.055151 -2.265386 32 1 -1.974087 -2.855381 -1.502323 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401438 0.000000 3 C 2.493422 1.474951 0.000000 4 C 2.866927 2.489640 1.412283 0.000000 5 C 2.489629 2.866929 2.480617 1.442089 0.000000 6 C 1.474937 2.493415 2.883950 2.480611 1.412277 7 C 4.278182 3.786640 2.443797 1.411268 2.463925 8 C 5.139584 4.954027 3.759263 2.464931 2.829000 9 C 4.954015 5.139590 4.241047 2.829000 2.464929 10 C 3.786627 4.278185 3.758990 2.463925 1.411269 11 C 4.282443 5.119569 4.907096 3.740111 2.426835 12 C 3.786486 4.915688 5.107783 4.227247 2.785339 13 C 2.511449 3.773444 4.272129 3.734703 2.405504 14 C 3.773463 2.511478 1.388977 2.405507 3.734708 15 C 4.915705 3.786515 2.422406 2.785344 4.227252 16 C 5.119571 4.282461 2.807676 2.426834 3.740110 17 C 1.405670 2.413515 3.771364 4.272404 3.780554 18 C 2.425649 2.799329 4.274272 5.115546 4.915245 19 C 2.799296 2.425661 3.775146 4.915268 5.115529 20 C 2.413493 1.405676 2.510453 3.780591 4.272411 21 H 6.183877 5.901440 4.609051 3.425401 3.904591 22 H 5.901427 6.183882 5.316739 3.904591 3.425401 23 H 5.358230 6.168062 5.855771 4.600159 3.399474 24 H 4.642767 5.864800 6.156410 5.302597 3.860636 25 H 2.747266 4.137040 4.927853 4.617459 3.387590 26 H 4.137063 2.747293 2.143582 3.387588 4.617460 27 H 5.864824 4.642803 3.387843 3.860641 5.302602 28 H 6.168064 5.358249 3.883489 3.399474 4.600158 29 H 2.152539 3.388869 4.641301 4.908728 4.128659 30 H 3.396230 3.874614 5.349563 6.163166 5.865609 31 H 3.874583 3.396235 4.632529 5.865635 6.163152 32 H 3.388856 2.152552 2.728313 4.128743 4.908773 6 7 8 9 10 6 C 0.000000 7 C 3.758984 0.000000 8 C 4.241041 1.442995 0.000000 9 C 3.759256 2.421326 1.336507 0.000000 10 C 2.443791 2.828708 2.421326 1.442993 0.000000 11 C 2.807672 4.222411 3.686104 2.466053 1.393726 12 C 2.422396 5.058666 4.820168 3.723281 2.399172 13 C 1.388972 4.869173 5.035251 4.217788 2.774826 14 C 4.272133 2.774824 4.217787 5.035251 4.869176 15 C 5.107786 2.399172 3.723280 4.820168 5.058669 16 C 4.907090 1.393725 2.466052 3.686103 4.222410 17 C 2.510404 5.683670 6.516289 6.228255 4.953258 18 C 3.775101 6.496921 7.504699 7.379594 6.186187 19 C 4.274225 6.186225 7.379618 7.504695 6.496898 20 C 3.771341 4.953310 6.228299 6.516314 5.683677 21 H 5.316733 2.168879 1.075794 2.100627 3.404974 22 H 4.609045 3.404973 2.100625 1.075794 2.168878 23 H 3.883484 4.838753 4.008670 2.677243 2.138438 24 H 3.387830 6.108638 5.774166 4.592968 3.376040 25 H 2.143585 5.839498 6.090384 5.288517 3.845531 26 H 4.927856 3.845522 5.288510 6.090378 5.839497 27 H 6.156415 3.376036 4.592961 5.774161 6.108638 28 H 5.855764 2.138437 2.677241 4.008668 4.838751 29 H 2.728229 6.300800 6.951902 6.464928 5.086422 30 H 4.632486 7.553834 8.523459 8.326592 7.073867 31 H 5.349517 7.073911 8.326623 8.523461 7.553814 32 H 4.641301 5.086533 6.465033 6.951981 6.300853 11 12 13 14 15 11 C 0.000000 12 C 1.374954 0.000000 13 C 2.396072 1.387168 0.000000 14 C 6.125822 6.450376 5.659546 0.000000 15 C 6.424091 7.011714 6.450377 1.387170 0.000000 16 C 5.616090 6.424086 6.125818 2.396067 1.374950 17 C 5.165636 4.338057 2.950921 4.924688 6.170677 18 C 6.505865 5.708144 4.321011 5.153286 6.507847 19 C 7.081678 6.507763 5.153197 4.321109 5.708244 20 C 6.489132 6.170636 4.924638 2.951015 4.338152 21 H 4.564330 5.782567 6.087287 4.823922 4.044723 22 H 2.674722 4.044729 4.823925 6.087286 5.782564 23 H 1.075813 2.132531 3.373872 7.005599 7.158856 24 H 2.129451 1.075375 2.132653 7.510218 8.087072 25 H 3.349504 2.111629 1.071353 6.307588 7.233820 26 H 7.039910 7.233814 6.307585 1.071347 2.111625 27 H 7.482751 8.087072 7.510221 2.132661 1.075375 28 H 6.209938 7.158852 7.005595 3.373867 2.132526 29 H 5.003597 3.950947 2.622899 5.877661 7.063109 30 H 7.252369 6.316372 4.947161 6.206564 7.569657 31 H 8.156909 7.569573 6.206475 4.947262 6.316481 32 H 7.245080 7.063097 5.877631 2.623049 3.951107 16 17 18 19 20 16 C 0.000000 17 C 6.489144 0.000000 18 C 7.081728 1.370091 0.000000 19 C 6.505933 2.388162 1.393104 0.000000 20 C 5.165709 2.746526 2.388177 1.370096 0.000000 21 H 2.674719 7.570292 8.522177 8.320730 7.114788 22 H 4.564327 7.114737 8.320698 8.522168 7.570314 23 H 6.209939 6.218888 7.567353 8.157434 7.547729 24 H 7.482749 4.960221 6.311624 7.252643 7.054700 25 H 7.039910 2.635370 3.944362 5.006862 5.069093 26 H 3.349494 5.069164 5.006979 3.944491 2.635480 27 H 2.129444 7.054756 7.252750 6.311750 4.960334 28 H 1.075814 7.547738 8.157484 7.567425 6.218965 29 H 7.245051 1.071360 2.099467 3.349319 3.817622 30 H 8.156957 2.122787 1.075311 2.147959 3.364912 31 H 7.252447 3.364902 2.147961 1.075313 2.122781 32 H 5.003736 3.817616 3.349315 2.099451 1.071355 21 22 23 24 25 21 H 0.000000 22 H 2.435674 0.000000 23 H 4.706321 2.434469 0.000000 24 H 6.687060 4.732873 2.461336 0.000000 25 H 7.148240 5.871026 4.235716 2.416085 0.000000 26 H 5.871015 7.148233 7.963204 8.269795 6.827024 27 H 4.732859 6.687051 8.190510 9.162425 8.269803 28 H 2.434464 4.706316 6.660498 8.190510 7.963205 29 H 8.025282 7.245560 5.996733 4.369436 1.953522 30 H 9.553529 9.231716 8.289227 6.781578 4.365732 31 H 9.231757 9.553525 9.232644 8.290317 6.000246 32 H 7.245675 8.025360 8.277793 7.992690 6.098375 26 27 28 29 30 26 H 0.000000 27 H 2.416092 0.000000 28 H 4.235706 2.461322 0.000000 29 H 6.098434 7.992719 8.277759 0.000000 30 H 6.000366 8.290427 9.232692 2.412243 0.000000 31 H 4.365868 6.781719 8.289311 4.236896 2.481822 32 H 1.953696 4.369616 5.996879 4.888506 4.236881 31 32 31 H 0.000000 32 H 2.412204 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.624268 0.700664 0.001193 2 6 1.624236 -0.700774 0.001254 3 6 0.349064 -1.442000 0.002932 4 6 -0.865321 -0.721029 -0.000882 5 6 -0.865276 0.721060 -0.000885 6 6 0.349149 1.441951 0.002890 7 6 -2.094569 -1.414300 -0.002738 8 6 -3.329678 -0.668160 -0.006750 9 6 -3.329635 0.668347 -0.006706 10 6 -2.094481 1.414408 -0.002683 11 6 -2.103737 2.808100 0.000350 12 6 -0.919009 3.505871 0.006037 13 6 0.292226 2.829749 0.007411 14 6 0.292041 -2.829798 0.007448 15 6 -0.919240 -3.505843 0.005988 16 6 -2.103916 -2.807990 0.000252 17 6 2.858606 1.373201 -0.002514 18 6 4.049906 0.696483 -0.005107 19 6 4.049885 -0.696621 -0.005015 20 6 2.858572 -1.373325 -0.002357 21 1 -4.254511 -1.217716 -0.009242 22 1 -4.254434 1.217959 -0.009144 23 1 -3.044292 3.330334 -0.001142 24 1 -0.924544 4.581227 0.009480 25 1 1.190586 3.413459 0.012694 26 1 1.190356 -3.413565 0.012874 27 1 -0.924856 -4.581198 0.009402 28 1 -3.044504 -3.330164 -0.001336 29 1 2.886606 2.444194 -0.004300 30 1 4.977254 1.240826 -0.008079 31 1 4.977217 -1.240996 -0.007890 32 1 2.886585 -2.444313 -0.004036 ---------------------------------------------------------- Rotational constants (GHZ): 0.5196739 0.3886473 0.2223561 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1376.9585542192 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.119D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 SCF Done: E(RHF) = -764.420592453 A.U. after 17 cycles Convg = 0.6295D-08 -V/T = 2.0009 S**2 = 0.0000 Requested number of processors reduced to: 2 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020110 0.000221659 0.000070787 2 6 0.000121251 -0.000197735 0.000023311 3 6 -0.000262242 0.000105865 -0.000076475 4 6 0.000132725 -0.000144788 0.000016245 5 6 0.000057678 0.000182834 0.000051446 6 6 -0.000185654 -0.000194819 -0.000109185 7 6 0.000059023 0.000082492 0.000029156 8 6 0.000050026 -0.000268388 -0.000035136 9 6 -0.000079906 0.000261258 0.000025494 10 6 0.000090187 -0.000048055 0.000014723 11 6 0.000173383 0.000025089 0.000096143 12 6 -0.000131160 0.000061336 -0.000045725 13 6 -0.000033118 0.000045076 -0.000007689 14 6 -0.000007996 -0.000044761 -0.000025498 15 6 -0.000092788 -0.000102483 -0.000064958 16 6 0.000172042 0.000037128 0.000102222 17 6 0.000131842 0.000096885 0.000053049 18 6 -0.000149112 0.000060753 -0.000039005 19 6 -0.000103838 -0.000116565 -0.000059369 20 6 0.000165452 -0.000030810 0.000041782 21 1 -0.000082457 0.000089214 -0.000018418 22 1 -0.000033189 -0.000111005 -0.000039755 23 1 -0.000099322 -0.000020669 -0.000057385 24 1 0.000030484 -0.000077855 -0.000001812 25 1 0.000045946 -0.000005387 0.000050026 26 1 0.000032604 0.000010897 0.000054541 27 1 -0.000010073 0.000081232 0.000014666 28 1 -0.000099932 -0.000015140 -0.000058732 29 1 -0.000006216 -0.000063862 -0.000034133 30 1 0.000075990 -0.000039896 0.000018049 31 1 0.000049267 0.000066672 0.000031694 32 1 -0.000031008 0.000053827 -0.000020061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268388 RMS 0.000095959 Internal Forces: Max 0.000190199 RMS 0.000042113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.18D+00 RLast= 2.76D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00697 0.01546 0.01681 0.01690 0.01704 Eigenvalues --- 0.01731 0.01765 0.01773 0.01811 0.01844 Eigenvalues --- 0.01896 0.01950 0.02021 0.02022 0.02043 Eigenvalues --- 0.02058 0.02061 0.02070 0.02094 0.02107 Eigenvalues --- 0.02123 0.02137 0.02143 0.02173 0.02174 Eigenvalues --- 0.02188 0.02191 0.02207 0.02242 0.15714 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16115 Eigenvalues --- 0.16562 0.22000 0.22089 0.22220 0.22531 Eigenvalues --- 0.22895 0.23590 0.24139 0.24494 0.24905 Eigenvalues --- 0.24980 0.25000 0.25088 0.25321 0.32208 Eigenvalues --- 0.33395 0.33406 0.33414 0.33423 0.33439 Eigenvalues --- 0.33449 0.33457 0.33789 0.33790 0.33792 Eigenvalues --- 0.33807 0.34093 0.34913 0.36186 0.37492 Eigenvalues --- 0.38841 0.39216 0.39744 0.40031 0.40271 Eigenvalues --- 0.40599 0.41072 0.43053 0.43086 0.43978 Eigenvalues --- 0.44674 0.44976 0.45053 0.45814 0.46274 Eigenvalues --- 0.46394 0.47207 0.47442 0.51027 0.58676 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.72034943D-06. Quartic linear search produced a step of 0.21035. Iteration 1 RMS(Cart)= 0.00299871 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000055 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64833 0.00009 -0.00025 0.00015 -0.00010 2.64823 R2 2.78725 -0.00019 -0.00001 -0.00060 -0.00061 2.78665 R3 2.66883 0.00007 -0.00020 0.00015 -0.00005 2.66878 R4 2.72515 0.00012 -0.00004 0.00035 0.00031 2.72546 R5 2.78723 -0.00017 -0.00002 -0.00052 -0.00054 2.78668 R6 2.66882 0.00008 -0.00020 0.00017 -0.00003 2.66878 R7 2.66691 -0.00001 0.00008 0.00003 0.00010 2.66701 R8 2.72687 -0.00009 0.00015 -0.00015 -0.00001 2.72686 R9 2.52563 0.00014 -0.00013 0.00029 0.00017 2.52580 R10 2.66691 -0.00001 0.00008 0.00003 0.00011 2.66702 R11 2.72686 -0.00008 0.00014 -0.00015 0.00000 2.72686 R12 2.63376 0.00002 -0.00025 0.00007 -0.00018 2.63358 R13 2.59829 0.00008 0.00015 0.00025 0.00040 2.59869 R14 2.62478 0.00002 0.00017 0.00007 0.00024 2.62501 R15 2.62137 -0.00004 -0.00024 -0.00005 -0.00029 2.62107 R16 2.62479 0.00001 0.00018 0.00004 0.00022 2.62500 R17 2.62137 -0.00004 -0.00024 -0.00006 -0.00030 2.62107 R18 2.63376 0.00002 -0.00025 0.00008 -0.00017 2.63359 R19 2.59828 0.00009 0.00015 0.00026 0.00041 2.59869 R20 2.65633 -0.00005 0.00030 -0.00010 0.00020 2.65653 R21 2.58910 0.00007 -0.00031 0.00019 -0.00011 2.58898 R22 2.63258 0.00005 0.00021 0.00024 0.00045 2.63303 R23 2.65634 -0.00006 0.00030 -0.00012 0.00018 2.65652 R24 2.58911 0.00007 -0.00031 0.00018 -0.00013 2.58898 R25 2.03296 -0.00011 -0.00001 -0.00024 -0.00025 2.03270 R26 2.03296 -0.00011 -0.00001 -0.00024 -0.00025 2.03270 R27 2.03299 -0.00010 0.00000 -0.00023 -0.00023 2.03276 R28 2.03216 -0.00008 -0.00001 -0.00017 -0.00018 2.03198 R29 2.02456 -0.00006 -0.00004 -0.00006 -0.00010 2.02446 R30 2.02455 -0.00005 -0.00004 -0.00003 -0.00007 2.02448 R31 2.03216 -0.00008 -0.00001 -0.00017 -0.00018 2.03198 R32 2.03299 -0.00010 0.00000 -0.00023 -0.00023 2.03276 R33 2.02458 -0.00006 -0.00004 -0.00007 -0.00011 2.02446 R34 2.03204 -0.00009 0.00000 -0.00019 -0.00019 2.03185 R35 2.03205 -0.00009 0.00000 -0.00019 -0.00019 2.03185 R36 2.02457 -0.00006 -0.00005 -0.00004 -0.00009 2.02448 A1 2.09736 0.00000 0.00003 0.00000 0.00003 2.09738 A2 2.07928 0.00006 -0.00006 0.00025 0.00019 2.07947 A3 2.10653 -0.00006 0.00003 -0.00022 -0.00019 2.10634 A4 2.09736 0.00000 0.00003 -0.00003 0.00001 2.09737 A5 2.10653 -0.00006 0.00003 -0.00022 -0.00019 2.10634 A6 2.07929 0.00006 -0.00005 0.00023 0.00017 2.07946 A7 2.09231 0.00005 0.00000 0.00016 0.00016 2.09248 A8 2.08434 0.00001 -0.00003 0.00006 0.00003 2.08437 A9 2.08465 -0.00003 0.00006 -0.00015 -0.00009 2.08455 A10 2.11420 0.00002 -0.00003 0.00010 0.00007 2.11427 A11 2.08434 0.00001 -0.00003 0.00004 0.00001 2.08435 A12 2.09231 0.00005 0.00000 0.00018 0.00018 2.09249 A13 2.11420 0.00002 -0.00003 0.00010 0.00007 2.11427 A14 2.08465 -0.00003 0.00006 -0.00014 -0.00009 2.08456 A15 2.09101 -0.00003 0.00002 -0.00010 -0.00008 2.09093 A16 2.10753 0.00005 -0.00008 0.00025 0.00017 2.10770 A17 2.09643 -0.00002 0.00000 -0.00008 -0.00008 2.09635 A18 2.13838 -0.00001 0.00007 -0.00013 -0.00006 2.13832 A19 2.06551 -0.00004 -0.00002 -0.00009 -0.00011 2.06540 A20 2.10020 0.00004 -0.00001 0.00014 0.00013 2.10033 A21 2.12091 0.00000 0.00000 -0.00005 -0.00004 2.12086 A22 2.13840 -0.00003 0.00008 -0.00020 -0.00011 2.13829 A23 2.06550 -0.00004 -0.00002 -0.00005 -0.00008 2.06543 A24 2.12091 0.00000 0.00001 -0.00007 -0.00006 2.12085 A25 2.09101 -0.00003 0.00003 -0.00011 -0.00008 2.09093 A26 2.10753 0.00005 -0.00008 0.00026 0.00017 2.10770 A27 2.10019 0.00004 -0.00001 0.00014 0.00013 2.10032 A28 2.09644 -0.00002 0.00000 -0.00008 -0.00008 2.09636 A29 2.06970 0.00000 -0.00001 0.00004 0.00003 2.06973 A30 2.11612 0.00000 -0.00002 -0.00001 -0.00003 2.11608 A31 2.12611 0.00000 0.00001 -0.00007 -0.00006 2.12605 A32 2.08738 -0.00001 0.00001 0.00001 0.00001 2.08739 A33 2.06967 0.00002 -0.00003 0.00012 0.00009 2.06976 A34 2.11616 -0.00002 0.00000 -0.00011 -0.00011 2.11605 A35 2.08739 -0.00001 0.00001 -0.00001 0.00000 2.08739 A36 2.12612 0.00000 0.00001 -0.00008 -0.00007 2.12605 A37 2.06200 0.00005 -0.00007 0.00024 0.00018 2.06218 A38 2.10699 -0.00007 0.00009 -0.00034 -0.00025 2.10674 A39 2.10698 -0.00007 0.00009 -0.00034 -0.00025 2.10673 A40 2.06200 0.00005 -0.00007 0.00024 0.00018 2.06218 A41 2.08429 0.00007 0.00006 0.00036 0.00041 2.08470 A42 2.10246 -0.00004 -0.00006 -0.00028 -0.00034 2.10213 A43 2.09793 -0.00003 -0.00006 -0.00015 -0.00021 2.09772 A44 2.08506 0.00000 0.00007 0.00000 0.00008 2.08514 A45 2.10601 0.00002 0.00004 0.00007 0.00011 2.10612 A46 2.05627 -0.00003 -0.00004 -0.00002 -0.00006 2.05620 A47 2.10601 0.00002 0.00004 0.00005 0.00010 2.10610 A48 2.05627 -0.00002 -0.00005 0.00001 -0.00004 2.05623 A49 2.08507 -0.00001 0.00008 -0.00001 0.00007 2.08514 A50 2.09792 -0.00003 -0.00006 -0.00014 -0.00020 2.09772 A51 2.08429 0.00007 0.00006 0.00035 0.00041 2.08470 A52 2.10246 -0.00004 -0.00006 -0.00028 -0.00033 2.10213 A53 2.09582 0.00003 0.00002 0.00011 0.00012 2.09595 A54 2.06125 -0.00003 -0.00003 -0.00004 -0.00006 2.06119 A55 2.09420 0.00002 0.00012 0.00006 0.00018 2.09438 A56 2.10161 -0.00001 -0.00013 -0.00007 -0.00019 2.10141 A57 2.10161 -0.00001 -0.00013 -0.00006 -0.00019 2.10142 A58 2.09418 0.00002 0.00012 0.00007 0.00019 2.09437 A59 2.09584 0.00003 0.00002 0.00008 0.00010 2.09594 A60 2.06122 -0.00003 -0.00004 0.00001 -0.00003 2.06119 D1 0.00006 0.00000 -0.00003 -0.00003 -0.00006 0.00000 D2 -3.13990 -0.00001 -0.00031 -0.00099 -0.00130 -3.14121 D3 3.14000 0.00001 0.00027 0.00094 0.00120 3.14120 D4 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D5 0.00434 -0.00002 -0.00111 -0.00162 -0.00273 0.00161 D6 -3.13555 -0.00003 -0.00141 -0.00262 -0.00403 -3.13958 D7 -3.13785 -0.00001 -0.00116 -0.00095 -0.00211 -3.13996 D8 0.00544 -0.00002 -0.00147 -0.00194 -0.00341 0.00203 D9 -0.00441 0.00002 0.00113 0.00165 0.00278 -0.00163 D10 3.13775 0.00001 0.00118 0.00101 0.00219 3.13994 D11 3.13882 0.00002 0.00061 0.00125 0.00186 3.14068 D12 -0.00220 0.00001 0.00066 0.00060 0.00126 -0.00094 D13 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D14 3.13999 0.00000 0.00052 0.00039 0.00091 3.14090 D15 -3.13991 0.00000 -0.00052 -0.00044 -0.00096 -3.14087 D16 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D17 -0.00442 0.00002 0.00115 0.00167 0.00282 -0.00160 D18 3.13550 0.00003 0.00144 0.00265 0.00409 3.13959 D19 3.13775 0.00001 0.00121 0.00101 0.00222 3.13997 D20 -0.00551 0.00003 0.00150 0.00199 0.00349 -0.00202 D21 0.00440 -0.00002 -0.00114 -0.00166 -0.00279 0.00160 D22 -3.13885 -0.00002 -0.00062 -0.00122 -0.00184 -3.14070 D23 -3.13775 -0.00001 -0.00120 -0.00102 -0.00222 -3.13997 D24 0.00219 -0.00001 -0.00068 -0.00059 -0.00127 0.00092 D25 -3.14150 0.00000 -0.00007 0.00002 -0.00006 -3.14156 D26 0.00171 0.00000 -0.00059 -0.00038 -0.00097 0.00074 D27 0.00087 0.00000 -0.00026 -0.00029 -0.00055 0.00031 D28 -3.13911 -0.00001 -0.00077 -0.00069 -0.00147 -3.14058 D29 -0.00178 0.00001 0.00060 0.00042 0.00102 -0.00076 D30 3.13903 0.00001 0.00078 0.00074 0.00152 3.14055 D31 3.14039 0.00000 0.00040 0.00031 0.00071 3.14110 D32 -0.00198 0.00001 0.00059 0.00062 0.00121 -0.00077 D33 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 D34 3.14103 0.00000 0.00021 0.00009 0.00029 3.14132 D35 -3.14098 0.00000 -0.00019 -0.00013 -0.00033 -3.14131 D36 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D37 -0.00177 0.00001 0.00059 0.00043 0.00102 -0.00075 D38 3.14146 0.00000 0.00007 0.00000 0.00008 3.14154 D39 3.13907 0.00001 0.00078 0.00073 0.00151 3.14058 D40 -0.00089 0.00000 0.00027 0.00030 0.00057 -0.00032 D41 0.00176 0.00000 -0.00060 -0.00040 -0.00100 0.00075 D42 -3.14040 0.00000 -0.00041 -0.00030 -0.00071 -3.14111 D43 -3.13907 -0.00001 -0.00079 -0.00070 -0.00150 -3.14057 D44 0.00195 0.00000 -0.00061 -0.00060 -0.00120 0.00075 D45 -0.00080 0.00000 0.00026 0.00016 0.00042 -0.00039 D46 3.14002 0.00001 0.00045 0.00046 0.00091 3.14094 D47 -3.14170 0.00000 0.00001 0.00007 0.00008 -3.14162 D48 -0.00087 0.00001 0.00021 0.00037 0.00058 -0.00029 D49 0.00116 -0.00001 -0.00036 -0.00032 -0.00068 0.00048 D50 3.14204 0.00000 -0.00011 -0.00023 -0.00034 3.14170 D51 -3.14041 -0.00001 -0.00041 -0.00024 -0.00064 -3.14106 D52 0.00047 0.00000 -0.00016 -0.00014 -0.00030 0.00017 D53 3.13915 0.00001 0.00053 0.00110 0.00163 3.14077 D54 -0.00188 0.00001 0.00059 0.00044 0.00103 -0.00084 D55 -0.00309 0.00002 0.00074 0.00129 0.00202 -0.00107 D56 3.13907 0.00001 0.00080 0.00063 0.00143 3.14050 D57 0.00021 0.00000 -0.00008 0.00001 -0.00006 0.00015 D58 3.14178 0.00000 -0.00003 -0.00007 -0.00010 3.14169 D59 -3.14075 -0.00001 -0.00028 -0.00017 -0.00045 -3.14120 D60 0.00082 -0.00001 -0.00023 -0.00025 -0.00048 0.00033 D61 -3.13909 -0.00001 -0.00051 -0.00115 -0.00166 -3.14075 D62 0.00191 -0.00001 -0.00057 -0.00048 -0.00105 0.00087 D63 0.00324 -0.00002 -0.00072 -0.00141 -0.00213 0.00111 D64 -3.13895 -0.00002 -0.00077 -0.00074 -0.00151 -3.14046 D65 -0.00024 0.00000 0.00006 0.00003 0.00009 -0.00015 D66 3.14064 0.00001 0.00026 0.00028 0.00054 3.14118 D67 -3.14181 0.00000 0.00003 0.00009 0.00011 -3.14170 D68 -0.00093 0.00001 0.00023 0.00034 0.00057 -0.00036 D69 0.00083 0.00000 -0.00026 -0.00016 -0.00042 0.00041 D70 -3.13997 -0.00001 -0.00045 -0.00048 -0.00092 -3.14090 D71 3.14175 0.00000 0.00000 -0.00011 -0.00012 3.14164 D72 0.00094 -0.00001 -0.00019 -0.00043 -0.00062 0.00033 D73 -0.00116 0.00001 0.00036 0.00030 0.00066 -0.00050 D74 3.14041 0.00001 0.00040 0.00024 0.00063 3.14104 D75 3.14111 0.00000 0.00010 0.00025 0.00035 3.14147 D76 -0.00050 0.00000 0.00014 0.00019 0.00033 -0.00018 D77 -0.00080 0.00001 0.00017 0.00042 0.00059 -0.00021 D78 3.14244 0.00000 -0.00012 -0.00055 -0.00067 3.14177 D79 3.13981 0.00001 0.00038 0.00086 0.00123 3.14104 D80 -0.00014 0.00000 0.00009 -0.00011 -0.00002 -0.00016 D81 0.00078 -0.00001 -0.00016 -0.00040 -0.00056 0.00022 D82 -3.13984 -0.00001 -0.00037 -0.00083 -0.00119 -3.14104 D83 -3.14176 0.00000 0.00000 0.00016 0.00015 -3.14161 D84 0.00080 0.00000 -0.00021 -0.00027 -0.00048 0.00032 D85 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D86 -3.14062 -0.00001 -0.00016 -0.00059 -0.00074 -3.14136 D87 3.14067 0.00001 0.00015 0.00055 0.00069 3.14136 D88 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D89 0.00076 -0.00001 -0.00014 -0.00040 -0.00054 0.00022 D90 3.14068 0.00000 0.00016 0.00058 0.00074 3.14141 D91 -3.13982 -0.00001 -0.00035 -0.00085 -0.00120 -3.14102 D92 0.00010 0.00000 -0.00005 0.00013 0.00008 0.00017 D93 -0.00079 0.00001 0.00015 0.00043 0.00058 -0.00021 D94 3.14174 0.00000 0.00001 -0.00014 -0.00014 3.14160 D95 3.13981 0.00001 0.00035 0.00087 0.00123 3.14104 D96 -0.00084 0.00000 0.00021 0.00030 0.00051 -0.00033 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.013472 0.001800 NO RMS Displacement 0.002999 0.001200 NO Predicted change in Energy=-1.074053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.607975 0.396432 -0.621033 2 6 -1.271594 -0.955387 -0.773716 3 6 0.036831 -1.450741 -0.307686 4 6 0.940091 -0.546779 0.293513 5 6 0.593918 0.844467 0.450642 6 6 -0.655317 1.330906 0.006496 7 6 2.196155 -1.004160 0.746216 8 6 3.111494 -0.072082 1.359086 9 6 2.790690 1.217247 1.504696 10 6 1.517155 1.724770 1.054415 11 6 1.191272 3.070907 1.209083 12 6 -0.025965 3.540430 0.774384 13 6 -0.937286 2.679922 0.180395 14 6 0.421111 -2.779414 -0.436250 15 6 1.656955 -3.223213 0.010446 16 6 2.539244 -2.346658 0.597218 17 6 -2.864274 0.832605 -1.076742 18 6 -3.758309 -0.025361 -1.661190 19 6 -3.423851 -1.369422 -1.812983 20 6 -2.204951 -1.816959 -1.375984 21 1 4.062956 -0.442935 1.697069 22 1 3.478483 1.906114 1.962350 23 1 1.899239 3.736780 1.670064 24 1 -0.278511 4.578919 0.892642 25 1 -1.872991 3.088830 -0.143544 26 1 -0.234382 -3.496667 -0.887443 27 1 1.920576 -4.259195 -0.105606 28 1 3.498077 -2.689075 0.944347 29 1 -3.146442 1.860719 -0.971636 30 1 -4.711444 0.339724 -1.999306 31 1 -4.115754 -2.054107 -2.269659 32 1 -1.972975 -2.854959 -1.504211 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401385 0.000000 3 C 2.493115 1.474631 0.000000 4 C 2.866825 2.489476 1.412255 0.000000 5 C 2.489490 2.866821 2.480602 1.442252 0.000000 6 C 1.474650 2.493123 2.883632 2.480606 1.412260 7 C 4.278135 3.786536 2.443936 1.411323 2.464132 8 C 5.139433 4.953841 3.759307 2.464909 2.829050 9 C 4.953859 5.139422 4.241064 2.829040 2.464914 10 C 3.786561 4.278134 3.759062 2.464125 1.411326 11 C 4.282280 5.119399 4.906997 3.740189 2.426747 12 C 3.786116 4.915342 5.107505 4.227267 2.785190 13 C 2.511262 3.773270 4.271944 3.734828 2.405518 14 C 3.773239 2.511216 1.389090 2.405525 3.734829 15 C 4.915320 3.786072 2.422327 2.785197 4.227274 16 C 5.119386 4.282241 2.807773 2.426746 3.740195 17 C 1.405775 2.413580 3.771144 4.272410 3.780494 18 C 2.425648 2.799340 4.273963 5.115437 4.915111 19 C 2.799355 2.425636 3.774765 4.915085 5.115445 20 C 2.413593 1.405769 2.510171 3.780458 4.272402 21 H 6.183656 5.901255 4.609165 3.425353 3.904511 22 H 5.901277 6.183646 5.316625 3.904502 3.425357 23 H 5.357947 6.167874 5.855803 4.600406 3.399459 24 H 4.642401 5.864428 6.156056 5.302521 3.860393 25 H 2.747223 4.136965 4.927683 4.617586 3.387604 26 H 4.136902 2.747153 2.143709 3.387607 4.617575 27 H 5.864402 4.642356 3.387735 3.860399 5.302528 28 H 6.167863 5.357908 3.883463 3.399457 4.600413 29 H 2.152658 3.388905 4.641101 4.908808 4.128672 30 H 3.396228 3.874526 5.349155 6.163015 5.865482 31 H 3.874541 3.396215 4.632208 5.865446 6.163017 32 H 3.388919 2.152657 2.728153 4.128615 4.908782 6 7 8 9 10 6 C 0.000000 7 C 3.759070 0.000000 8 C 4.241078 1.442992 0.000000 9 C 3.759320 2.421448 1.336594 0.000000 10 C 2.443951 2.828973 2.421450 1.442992 0.000000 11 C 2.807795 4.222583 3.686209 2.466087 1.393631 12 C 2.422341 5.058845 4.820350 3.723451 2.399220 13 C 1.389098 4.869401 5.035421 4.217938 2.774979 14 C 4.271937 2.774983 4.217943 5.035421 4.869401 15 C 5.107506 2.399228 3.723459 4.820355 5.058850 16 C 4.907000 1.393633 2.466093 3.686212 4.222586 17 C 2.510219 5.683733 6.516251 6.228193 4.953252 18 C 3.774810 6.496867 7.504561 7.379451 6.186112 19 C 4.273997 6.186064 7.379421 7.504557 6.496887 20 C 3.771162 4.953191 6.228145 6.516222 5.683727 21 H 5.316639 2.168880 1.075660 2.100445 3.404858 22 H 4.609179 3.404855 2.100444 1.075660 2.168880 23 H 3.883483 4.839231 4.009201 2.677700 2.138503 24 H 3.387747 6.108697 5.774211 4.592978 3.375908 25 H 2.143720 5.839707 6.090513 5.288614 3.845628 26 H 4.927654 3.845640 5.288626 6.090515 5.839700 27 H 6.156056 3.375915 4.592987 5.774217 6.108702 28 H 5.855808 2.138503 2.677706 4.009206 4.839235 29 H 2.728213 6.300943 6.951960 6.464968 5.086501 30 H 4.632261 7.553730 8.523306 8.326469 7.073825 31 H 5.349189 7.073760 8.326424 8.523290 7.553744 32 H 4.641112 5.086406 6.464883 6.951898 6.300912 11 12 13 14 15 11 C 0.000000 12 C 1.375165 0.000000 13 C 2.396211 1.387013 0.000000 14 C 6.125889 6.450267 5.659491 0.000000 15 C 6.424138 7.011612 6.450270 1.387013 0.000000 16 C 5.616175 6.424134 6.125889 2.396210 1.375167 17 C 5.165505 4.337624 2.950636 4.924496 6.170344 18 C 6.505666 5.707651 4.320667 5.152944 6.507357 19 C 7.081579 6.507438 5.153033 4.320556 5.707541 20 C 6.489078 6.170387 4.924553 2.950529 4.337517 21 H 4.564185 5.782545 6.087278 4.824232 4.045181 22 H 2.674975 4.045171 4.824226 6.087280 5.782551 23 H 1.075689 2.132417 3.373712 7.005869 7.159227 24 H 2.129436 1.075278 2.132480 7.510026 8.086877 25 H 3.349571 2.111407 1.071301 6.307524 7.233679 26 H 7.039953 7.233661 6.307504 1.071307 2.111429 27 H 7.482693 8.086876 7.510028 2.132481 1.075278 28 H 6.210381 7.159224 7.005869 3.373711 2.132418 29 H 5.003583 3.950619 2.622715 5.877491 7.062823 30 H 7.252253 6.315979 4.946907 6.206068 7.569024 31 H 8.156711 7.569110 6.206163 4.946777 6.315841 32 H 7.245020 7.062850 5.877538 2.622574 3.950467 16 17 18 19 20 16 C 0.000000 17 C 6.489057 0.000000 18 C 7.081525 1.370031 0.000000 19 C 6.505580 2.388326 1.393342 0.000000 20 C 5.165413 2.746715 2.388323 1.370028 0.000000 21 H 2.674983 7.570175 8.521998 8.320524 7.114650 22 H 4.564190 7.114708 8.320564 8.522000 7.570149 23 H 6.210380 6.218539 7.566954 8.157217 7.547635 24 H 7.482690 4.959789 6.311137 7.252333 7.054437 25 H 7.039963 2.635156 3.944091 5.006815 5.069109 26 H 3.349588 5.069001 5.006666 3.943921 2.635002 27 H 2.129439 7.054383 7.252236 6.311009 4.959672 28 H 1.075689 7.547618 8.157164 7.566865 6.218444 29 H 7.245022 1.071300 2.099325 3.349423 3.817750 30 H 8.156658 2.122756 1.075210 2.147974 3.364865 31 H 7.252142 3.364872 2.147979 1.075210 2.122749 32 H 5.003448 3.817757 3.349430 2.099334 1.071307 21 22 23 24 25 21 H 0.000000 22 H 2.435162 0.000000 23 H 4.706635 2.435319 0.000000 24 H 6.686887 4.733199 2.460931 0.000000 25 H 7.148194 5.871276 4.235414 2.415867 0.000000 26 H 5.871294 7.148197 7.963412 8.269567 6.826946 27 H 4.733210 6.686894 8.190792 9.162137 8.269586 28 H 2.435328 4.706642 6.661423 8.190789 7.963420 29 H 8.025224 7.245685 5.996421 4.369115 1.953373 30 H 9.553315 9.231641 8.288871 6.781226 4.365575 31 H 9.231582 9.553308 9.232330 8.289850 6.000013 32 H 7.245586 8.025164 8.277746 7.992412 6.098363 26 27 28 29 30 26 H 0.000000 27 H 2.415897 0.000000 28 H 4.235435 2.460932 0.000000 29 H 6.098259 7.992373 8.277756 0.000000 30 H 5.999852 8.289743 9.232277 2.412212 0.000000 31 H 4.365381 6.781063 8.288753 4.236779 2.481606 32 H 1.953177 4.368949 5.996279 4.888586 4.236783 31 32 31 H 0.000000 32 H 2.412213 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.624028 -0.700750 0.000199 2 6 -1.624059 0.700635 0.000207 3 6 -0.349215 1.441790 0.000860 4 6 0.865333 0.721140 -0.000509 5 6 0.865379 -0.721112 -0.000504 6 6 -0.349127 -1.441842 0.000847 7 6 2.094568 1.414547 -0.001031 8 6 3.329677 0.668404 -0.002475 9 6 3.329724 -0.668191 -0.002458 10 6 2.094670 -1.414425 -0.001006 11 6 2.103883 -2.808025 0.000223 12 6 0.918891 -3.505786 0.002380 13 6 -0.292228 -2.829773 0.002774 14 6 -0.292440 2.829718 0.002805 15 6 0.918627 3.505825 0.002385 16 6 2.103671 2.808150 0.000187 17 6 -2.858412 -1.373428 -0.000911 18 6 -4.049671 -0.696757 -0.001729 19 6 -4.049691 0.696585 -0.001730 20 6 -2.858451 1.373287 -0.000903 21 1 4.254498 1.217721 -0.003314 22 1 4.254585 -1.217441 -0.003275 23 1 3.044100 -3.330613 -0.000189 24 1 0.924531 -4.581049 0.003829 25 1 -1.190499 -3.413546 0.004849 26 1 -1.190777 3.413400 0.004934 27 1 0.924185 4.581088 0.003839 28 1 3.043849 3.330810 -0.000260 29 1 -2.886467 -2.444361 -0.001455 30 1 -4.977026 -1.240897 -0.002585 31 1 -4.977056 1.240709 -0.002581 32 1 -2.886525 2.444226 -0.001449 ---------------------------------------------------------- Rotational constants (GHZ): 0.5196729 0.3886748 0.2223641 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1376.9727238968 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.119D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 SCF Done: E(RHF) = -764.420593708 A.U. after 15 cycles Convg = 0.6745D-08 -V/T = 2.0009 S**2 = 0.0000 Requested number of processors reduced to: 2 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094480 0.000165628 -0.000012214 2 6 -0.000009502 -0.000180039 -0.000051640 3 6 -0.000073108 0.000009165 -0.000042104 4 6 0.000073149 -0.000017661 0.000026318 5 6 0.000057806 0.000041605 0.000033373 6 6 -0.000064633 -0.000032599 -0.000048260 7 6 0.000024171 0.000079946 0.000033581 8 6 -0.000042059 -0.000092292 -0.000041578 9 6 -0.000081212 0.000068253 -0.000024488 10 6 0.000058968 -0.000066166 0.000017197 11 6 -0.000035483 0.000053421 -0.000005862 12 6 0.000054786 0.000000922 0.000022218 13 6 -0.000014673 -0.000030589 -0.000004346 14 6 -0.000022683 0.000014273 0.000000549 15 6 0.000049821 0.000019884 0.000025461 16 6 -0.000007216 -0.000060961 -0.000018917 17 6 0.000129386 0.000014427 0.000060702 18 6 -0.000039659 -0.000131754 -0.000047458 19 6 -0.000099258 0.000104176 -0.000023020 20 6 0.000119189 0.000031214 0.000060931 21 1 0.000000144 0.000030003 0.000007592 22 1 0.000013851 -0.000027437 0.000001549 23 1 -0.000014211 0.000001572 -0.000006552 24 1 0.000004401 -0.000006652 0.000002153 25 1 0.000015364 -0.000001114 0.000021659 26 1 0.000022016 0.000004612 0.000027285 27 1 0.000001578 0.000007170 0.000003720 28 1 -0.000012049 -0.000006413 -0.000008164 29 1 -0.000009785 -0.000022985 -0.000013250 30 1 0.000010675 0.000000755 0.000006137 31 1 0.000008903 0.000004025 0.000006505 32 1 -0.000024195 0.000025609 -0.000009076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180039 RMS 0.000050534 Internal Forces: Max 0.000105626 RMS 0.000022068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.17D+00 RLast= 1.34D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00559 0.01546 0.01689 0.01690 0.01704 Eigenvalues --- 0.01736 0.01765 0.01770 0.01811 0.01846 Eigenvalues --- 0.01901 0.01950 0.02021 0.02024 0.02045 Eigenvalues --- 0.02058 0.02062 0.02070 0.02094 0.02107 Eigenvalues --- 0.02128 0.02138 0.02143 0.02173 0.02174 Eigenvalues --- 0.02188 0.02191 0.02207 0.02242 0.15207 Eigenvalues --- 0.15942 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16043 Eigenvalues --- 0.16431 0.22000 0.22089 0.22196 0.22532 Eigenvalues --- 0.22898 0.23593 0.24156 0.24501 0.24723 Eigenvalues --- 0.24913 0.24999 0.25000 0.25421 0.32157 Eigenvalues --- 0.33394 0.33404 0.33413 0.33425 0.33439 Eigenvalues --- 0.33449 0.33457 0.33787 0.33791 0.33791 Eigenvalues --- 0.33912 0.34165 0.36185 0.36871 0.37886 Eigenvalues --- 0.38361 0.38842 0.39591 0.40035 0.40242 Eigenvalues --- 0.40605 0.41062 0.42879 0.43087 0.44186 Eigenvalues --- 0.44674 0.44975 0.45187 0.45925 0.46198 Eigenvalues --- 0.46275 0.47207 0.48741 0.51876 0.60321 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.65653635D-07. Quartic linear search produced a step of 0.24907. Iteration 1 RMS(Cart)= 0.00126777 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000013 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64823 0.00010 -0.00002 0.00022 0.00019 2.64843 R2 2.78665 0.00001 -0.00015 0.00005 -0.00011 2.78654 R3 2.66878 0.00006 -0.00001 0.00011 0.00010 2.66887 R4 2.72546 0.00002 0.00008 -0.00001 0.00007 2.72553 R5 2.78668 -0.00002 -0.00014 -0.00003 -0.00017 2.78651 R6 2.66878 0.00005 -0.00001 0.00009 0.00008 2.66886 R7 2.66701 -0.00001 0.00003 -0.00003 -0.00001 2.66701 R8 2.72686 -0.00007 0.00000 -0.00018 -0.00018 2.72667 R9 2.52580 0.00001 0.00004 -0.00002 0.00002 2.52582 R10 2.66702 -0.00001 0.00003 -0.00004 -0.00001 2.66701 R11 2.72686 -0.00007 0.00000 -0.00019 -0.00019 2.72667 R12 2.63358 0.00003 -0.00004 0.00005 0.00001 2.63359 R13 2.59869 -0.00006 0.00010 -0.00015 -0.00005 2.59864 R14 2.62501 -0.00001 0.00006 -0.00005 0.00001 2.62502 R15 2.62107 0.00002 -0.00007 0.00005 -0.00002 2.62105 R16 2.62500 0.00000 0.00005 -0.00002 0.00004 2.62504 R17 2.62107 0.00002 -0.00007 0.00005 -0.00002 2.62105 R18 2.63359 0.00003 -0.00004 0.00004 0.00000 2.63358 R19 2.59869 -0.00006 0.00010 -0.00016 -0.00006 2.59863 R20 2.65653 -0.00008 0.00005 -0.00021 -0.00016 2.65637 R21 2.58898 0.00007 -0.00003 0.00011 0.00008 2.58906 R22 2.63303 -0.00011 0.00011 -0.00026 -0.00015 2.63288 R23 2.65652 -0.00007 0.00004 -0.00018 -0.00014 2.65638 R24 2.58898 0.00007 -0.00003 0.00012 0.00009 2.58907 R25 2.03270 -0.00001 -0.00006 0.00004 -0.00002 2.03268 R26 2.03270 -0.00001 -0.00006 0.00004 -0.00003 2.03268 R27 2.03276 -0.00001 -0.00006 0.00002 -0.00003 2.03272 R28 2.03198 -0.00001 -0.00005 0.00003 -0.00002 2.03196 R29 2.02446 -0.00002 -0.00002 -0.00001 -0.00003 2.02443 R30 2.02448 -0.00003 -0.00002 -0.00004 -0.00006 2.02442 R31 2.03198 -0.00001 -0.00005 0.00003 -0.00002 2.03196 R32 2.03276 -0.00001 -0.00006 0.00002 -0.00003 2.03272 R33 2.02446 -0.00002 -0.00003 -0.00001 -0.00004 2.02443 R34 2.03185 -0.00001 -0.00005 0.00001 -0.00003 2.03182 R35 2.03185 -0.00001 -0.00005 0.00002 -0.00003 2.03182 R36 2.02448 -0.00003 -0.00002 -0.00004 -0.00006 2.02442 A1 2.09738 -0.00002 0.00001 -0.00007 -0.00007 2.09731 A2 2.07947 0.00003 0.00005 0.00009 0.00014 2.07961 A3 2.10634 -0.00001 -0.00005 -0.00004 -0.00008 2.10626 A4 2.09737 -0.00001 0.00000 -0.00005 -0.00005 2.09732 A5 2.10634 -0.00001 -0.00005 -0.00004 -0.00008 2.10626 A6 2.07946 0.00003 0.00004 0.00011 0.00015 2.07961 A7 2.09248 0.00002 0.00004 0.00006 0.00010 2.09258 A8 2.08437 -0.00001 0.00001 -0.00003 -0.00002 2.08435 A9 2.08455 -0.00001 -0.00002 0.00000 -0.00003 2.08453 A10 2.11427 0.00001 0.00002 0.00002 0.00004 2.11431 A11 2.08435 0.00000 0.00000 0.00000 0.00000 2.08435 A12 2.09249 0.00001 0.00004 0.00004 0.00008 2.09257 A13 2.11427 0.00001 0.00002 0.00002 0.00004 2.11431 A14 2.08456 -0.00001 -0.00002 -0.00001 -0.00003 2.08453 A15 2.09093 0.00000 -0.00002 0.00001 -0.00001 2.09092 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0.00016 0.00013 2.11618 A35 2.08739 0.00000 0.00000 -0.00001 -0.00001 2.08738 A36 2.12605 0.00002 -0.00002 0.00007 0.00005 2.12610 A37 2.06218 0.00003 0.00004 0.00016 0.00021 2.06239 A38 2.10674 -0.00004 -0.00006 -0.00019 -0.00025 2.10649 A39 2.10673 -0.00004 -0.00006 -0.00018 -0.00025 2.10649 A40 2.06218 0.00003 0.00004 0.00016 0.00021 2.06239 A41 2.08470 0.00001 0.00010 0.00005 0.00015 2.08486 A42 2.10213 -0.00001 -0.00008 -0.00002 -0.00010 2.10202 A43 2.09772 -0.00001 -0.00005 -0.00003 -0.00008 2.09764 A44 2.08514 0.00000 0.00002 0.00000 0.00002 2.08516 A45 2.10612 0.00000 0.00003 0.00001 0.00004 2.10616 A46 2.05620 -0.00002 -0.00002 -0.00007 -0.00009 2.05611 A47 2.10610 0.00001 0.00002 0.00004 0.00007 2.10617 A48 2.05623 -0.00003 -0.00001 -0.00013 -0.00013 2.05610 A49 2.08514 0.00000 0.00002 0.00000 0.00002 2.08516 A50 2.09772 -0.00001 -0.00005 -0.00003 -0.00008 2.09764 A51 2.08470 0.00001 0.00010 0.00005 0.00016 2.08486 A52 2.10213 -0.00001 -0.00008 -0.00002 -0.00010 2.10203 A53 2.09595 0.00001 0.00003 0.00007 0.00010 2.09605 A54 2.06119 -0.00003 -0.00002 -0.00013 -0.00014 2.06104 A55 2.09438 0.00000 0.00004 -0.00005 0.00000 2.09438 A56 2.10141 0.00001 -0.00005 0.00006 0.00002 2.10143 A57 2.10142 0.00000 -0.00005 0.00005 0.00000 2.10143 A58 2.09437 0.00000 0.00005 -0.00004 0.00000 2.09438 A59 2.09594 0.00001 0.00002 0.00009 0.00011 2.09605 A60 2.06119 -0.00003 -0.00001 -0.00016 -0.00016 2.06103 D1 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 D2 -3.14121 0.00000 -0.00032 0.00015 -0.00017 -3.14138 D3 3.14120 0.00000 0.00030 -0.00015 0.00015 3.14135 D4 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 0.00161 -0.00001 -0.00068 -0.00048 -0.00116 0.00045 D6 -3.13958 0.00000 -0.00100 -0.00032 -0.00132 -3.14091 D7 -3.13996 -0.00001 -0.00053 -0.00073 -0.00126 -3.14122 D8 0.00203 -0.00001 -0.00085 -0.00058 -0.00143 0.00061 D9 -0.00163 0.00001 0.00069 0.00049 0.00118 -0.00044 D10 3.13994 0.00001 0.00055 0.00073 0.00128 3.14123 D11 3.14068 0.00000 0.00046 0.00016 0.00063 3.14130 D12 -0.00094 0.00001 0.00031 0.00041 0.00072 -0.00021 D13 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D14 3.14090 0.00000 0.00023 0.00030 0.00053 3.14143 D15 -3.14087 0.00000 -0.00024 -0.00033 -0.00057 -3.14144 D16 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D17 -0.00160 0.00001 0.00070 0.00046 0.00117 -0.00044 D18 3.13959 0.00000 0.00102 0.00031 0.00133 3.14092 D19 3.13997 0.00001 0.00055 0.00073 0.00128 3.14125 D20 -0.00202 0.00001 0.00087 0.00057 0.00144 -0.00058 D21 0.00160 -0.00001 -0.00070 -0.00046 -0.00115 0.00045 D22 -3.14070 0.00000 -0.00046 -0.00015 -0.00060 -3.14130 D23 -3.13997 -0.00001 -0.00055 -0.00071 -0.00126 -3.14123 D24 0.00092 -0.00001 -0.00032 -0.00040 -0.00072 0.00020 D25 -3.14156 0.00000 -0.00001 0.00003 0.00002 -3.14154 D26 0.00074 0.00000 -0.00024 -0.00029 -0.00053 0.00020 D27 0.00031 0.00000 -0.00014 -0.00005 -0.00018 0.00013 D28 -3.14058 -0.00001 -0.00037 -0.00037 -0.00073 -3.14131 D29 -0.00076 0.00000 0.00025 0.00030 0.00055 -0.00021 D30 3.14055 0.00001 0.00038 0.00038 0.00076 3.14131 D31 3.14110 0.00000 0.00018 0.00015 0.00033 3.14143 D32 -0.00077 0.00000 0.00030 0.00023 0.00053 -0.00024 D33 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D34 3.14132 0.00000 0.00007 0.00016 0.00023 3.14155 D35 -3.14131 0.00000 -0.00008 -0.00016 -0.00024 -3.14155 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -0.00075 0.00000 0.00025 0.00030 0.00056 -0.00020 D38 3.14154 0.00000 0.00002 0.00000 0.00002 3.14155 D39 3.14058 0.00001 0.00038 0.00037 0.00074 3.14132 D40 -0.00032 0.00000 0.00014 0.00006 0.00020 -0.00012 D41 0.00075 0.00000 -0.00025 -0.00031 -0.00055 0.00020 D42 -3.14111 0.00000 -0.00018 -0.00015 -0.00032 -3.14143 D43 -3.14057 -0.00001 -0.00037 -0.00037 -0.00074 -3.14132 D44 0.00075 0.00000 -0.00030 -0.00021 -0.00051 0.00024 D45 -0.00039 0.00000 0.00010 0.00024 0.00035 -0.00004 D46 3.14094 0.00001 0.00023 0.00031 0.00054 3.14147 D47 -3.14162 0.00000 0.00002 0.00001 0.00003 -3.14159 D48 -0.00029 0.00000 0.00014 0.00007 0.00022 -0.00007 D49 0.00048 0.00000 -0.00017 -0.00020 -0.00037 0.00011 D50 3.14170 0.00000 -0.00008 0.00004 -0.00005 3.14166 D51 -3.14106 -0.00001 -0.00016 -0.00028 -0.00044 -3.14149 D52 0.00017 0.00000 -0.00008 -0.00004 -0.00011 0.00006 D53 3.14077 0.00000 0.00041 0.00019 0.00059 3.14137 D54 -0.00084 0.00001 0.00026 0.00045 0.00071 -0.00013 D55 -0.00107 0.00001 0.00050 0.00025 0.00075 -0.00031 D56 3.14050 0.00001 0.00036 0.00051 0.00087 3.14137 D57 0.00015 0.00000 -0.00002 -0.00015 -0.00017 -0.00002 D58 3.14169 0.00000 -0.00002 -0.00008 -0.00010 3.14158 D59 -3.14120 0.00000 -0.00011 -0.00021 -0.00033 -3.14153 D60 0.00033 0.00000 -0.00012 -0.00014 -0.00026 0.00007 D61 -3.14075 0.00000 -0.00041 -0.00022 -0.00063 -3.14138 D62 0.00087 -0.00001 -0.00026 -0.00047 -0.00073 0.00014 D63 0.00111 -0.00001 -0.00053 -0.00026 -0.00079 0.00032 D64 -3.14046 -0.00001 -0.00038 -0.00052 -0.00090 -3.14135 D65 -0.00015 0.00000 0.00002 0.00016 0.00018 0.00003 D66 3.14118 0.00001 0.00013 0.00021 0.00034 3.14152 D67 -3.14170 0.00000 0.00003 0.00010 0.00013 -3.14157 D68 -0.00036 0.00000 0.00014 0.00014 0.00029 -0.00008 D69 0.00041 0.00000 -0.00010 -0.00027 -0.00038 0.00004 D70 -3.14090 -0.00001 -0.00023 -0.00035 -0.00058 -3.14148 D71 3.14164 0.00000 -0.00003 -0.00002 -0.00005 3.14159 D72 0.00033 0.00000 -0.00015 -0.00010 -0.00025 0.00007 D73 -0.00050 0.00000 0.00016 0.00022 0.00038 -0.00012 D74 3.14104 0.00001 0.00016 0.00028 0.00044 3.14148 D75 3.14147 0.00000 0.00009 -0.00003 0.00005 3.14152 D76 -0.00018 0.00000 0.00008 0.00003 0.00011 -0.00007 D77 -0.00021 0.00000 0.00015 -0.00005 0.00010 -0.00011 D78 3.14177 0.00000 -0.00017 0.00011 -0.00006 3.14171 D79 3.14104 0.00000 0.00031 0.00003 0.00034 3.14138 D80 -0.00016 0.00000 -0.00001 0.00019 0.00018 0.00002 D81 0.00022 0.00000 -0.00014 0.00004 -0.00010 0.00012 D82 -3.14104 0.00000 -0.00030 -0.00004 -0.00033 -3.14137 D83 -3.14161 0.00000 0.00004 -0.00002 0.00002 -3.14159 D84 0.00032 0.00000 -0.00012 -0.00010 -0.00022 0.00010 D85 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D86 -3.14136 0.00000 -0.00019 0.00007 -0.00011 -3.14148 D87 3.14136 0.00000 0.00017 -0.00007 0.00010 3.14146 D88 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D89 0.00022 0.00000 -0.00014 0.00005 -0.00009 0.00013 D90 3.14141 0.00000 0.00018 -0.00011 0.00008 3.14149 D91 -3.14102 0.00000 -0.00030 -0.00003 -0.00033 -3.14136 D92 0.00017 0.00000 0.00002 -0.00019 -0.00017 0.00000 D93 -0.00021 0.00000 0.00015 -0.00005 0.00009 -0.00012 D94 3.14160 0.00000 -0.00003 0.00002 -0.00001 3.14159 D95 3.14104 0.00000 0.00031 0.00003 0.00033 3.14137 D96 -0.00033 0.00000 0.00013 0.00010 0.00023 -0.00010 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006187 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-2.373704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.607983 0.396473 -0.621176 2 6 -1.271602 -0.955453 -0.773861 3 6 0.036598 -1.450812 -0.307380 4 6 0.940349 -0.546706 0.292982 5 6 0.594160 0.844572 0.450117 6 6 -0.655518 1.330722 0.006769 7 6 2.196541 -1.003991 0.745416 8 6 3.112156 -0.071728 1.357361 9 6 2.791331 1.217606 1.502981 10 6 1.517500 1.724933 1.053630 11 6 1.191242 3.070891 1.209096 12 6 -0.026617 3.540012 0.775792 13 6 -0.938030 2.679452 0.182044 14 6 0.420399 -2.779779 -0.434531 15 6 1.656361 -3.223481 0.011898 16 6 2.539304 -2.346660 0.597217 17 6 -2.863934 0.832761 -1.077474 18 6 -3.757824 -0.025080 -1.662424 19 6 -3.423432 -1.369075 -1.814207 20 6 -2.204716 -1.816767 -1.376704 21 1 4.063885 -0.442214 1.694953 22 1 3.479483 1.906379 1.960206 23 1 1.899182 3.736937 1.669825 24 1 -0.279584 4.578274 0.895042 25 1 -1.874312 3.088124 -0.140464 26 1 -0.235592 -3.497456 -0.884254 27 1 1.919593 -4.259663 -0.103156 28 1 3.498202 -2.689149 0.944038 29 1 -3.146053 1.860905 -0.972724 30 1 -4.710719 0.340153 -2.001002 31 1 -4.115141 -2.053626 -2.271336 32 1 -1.972803 -2.854704 -1.505292 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401488 0.000000 3 C 2.493105 1.474575 0.000000 4 C 2.866927 2.489570 1.412306 0.000000 5 C 2.489558 2.866929 2.480617 1.442287 0.000000 6 C 1.474560 2.493098 2.883512 2.480613 1.412301 7 C 4.278233 3.786631 2.444050 1.411320 2.464145 8 C 5.139410 4.953829 3.759294 2.464803 2.828958 9 C 4.953814 5.139418 4.241039 2.828962 2.464800 10 C 3.786612 4.278234 3.759092 2.464150 1.411319 11 C 4.282297 5.119489 4.907004 3.740216 2.426737 12 C 3.786037 4.915345 5.107404 4.227220 2.785107 13 C 2.511174 3.773269 4.271828 3.734797 2.405464 14 C 3.773294 2.511210 1.389110 2.405461 3.734798 15 C 4.915363 3.786071 2.422381 2.785105 4.227217 16 C 5.119498 4.282326 2.807914 2.426737 3.740212 17 C 1.405691 2.413589 3.771052 4.272429 3.780488 18 C 2.425638 2.799364 4.273932 5.115519 4.915169 19 C 2.799346 2.425649 3.774787 4.915193 5.115510 20 C 2.413575 1.405696 2.510152 3.780521 4.272436 21 H 6.183683 5.901345 4.609300 3.425335 3.904411 22 H 5.901327 6.183690 5.316590 3.904416 3.425331 23 H 5.357947 6.167982 5.855877 4.600506 3.399492 24 H 4.642308 5.864424 6.155945 5.302464 3.860300 25 H 2.747181 4.137024 4.927613 4.617594 3.387575 26 H 4.137070 2.747231 2.143741 3.387573 4.617601 27 H 5.864447 4.642345 3.387776 3.860297 5.302461 28 H 6.167989 5.357976 3.883585 3.399493 4.600500 29 H 2.152628 3.388951 4.641058 4.908898 4.128753 30 H 3.396183 3.874532 5.349105 6.163072 5.865506 31 H 3.874513 3.396193 4.632218 5.865536 6.163066 32 H 3.388939 2.152633 2.728296 4.128813 4.908927 6 7 8 9 10 6 C 0.000000 7 C 3.759086 0.000000 8 C 4.241030 1.442894 0.000000 9 C 3.759284 2.421399 1.336606 0.000000 10 C 2.444040 2.828979 2.421398 1.442893 0.000000 11 C 2.807900 4.222592 3.686183 2.466032 1.393634 12 C 2.422370 5.058786 4.820247 3.723332 2.399167 13 C 1.389103 4.869361 5.035313 4.217820 2.774959 14 C 4.271833 2.774956 4.217817 5.035311 4.869362 15 C 5.107404 2.399162 3.723327 4.820243 5.058784 16 C 4.907001 1.393632 2.466028 3.686180 4.222590 17 C 2.510109 5.683748 6.516148 6.228072 4.953236 18 C 3.774746 6.496955 7.504526 7.379396 6.186158 19 C 4.273898 6.186198 7.379422 7.504527 6.496937 20 C 3.771034 4.953288 6.228114 6.516171 5.683754 21 H 5.316581 2.168914 1.075647 2.100298 3.404688 22 H 4.609288 3.404689 2.100299 1.075647 2.168912 23 H 3.883571 4.839355 4.009348 2.677834 2.138583 24 H 3.387765 6.108622 5.774093 4.592842 3.375828 25 H 2.143735 5.839694 6.090403 5.288475 3.845587 26 H 4.927632 3.845577 5.288466 6.090399 5.839698 27 H 6.155947 3.375822 4.592834 5.774087 6.108619 28 H 5.855871 2.138581 2.677828 4.009342 4.839351 29 H 2.728235 6.301027 6.951946 6.464942 5.086583 30 H 4.632173 7.553792 8.523240 8.326378 7.073833 31 H 5.349071 7.073886 8.326415 8.523250 7.553778 32 H 4.641051 5.086674 6.465025 6.952006 6.301062 11 12 13 14 15 11 C 0.000000 12 C 1.375139 0.000000 13 C 2.396218 1.387001 0.000000 14 C 6.125850 6.450152 5.659390 0.000000 15 C 6.424074 7.011475 6.450150 1.387002 0.000000 16 C 5.616184 6.424076 6.125849 2.396217 1.375137 17 C 5.165470 4.337530 2.950552 4.924496 6.170324 18 C 6.505683 5.707598 4.320624 5.153022 6.507421 19 C 7.081587 6.507348 5.152942 4.320720 5.707694 20 C 6.489075 6.170286 4.924447 2.950645 4.337623 21 H 4.563994 5.782317 6.087105 4.824303 4.045280 22 H 2.675127 4.045286 4.824306 6.087104 5.782313 23 H 1.075671 2.132317 3.373654 7.005905 7.159267 24 H 2.129357 1.075268 2.132473 7.509905 8.086730 25 H 3.349512 2.111327 1.071283 6.307492 7.233618 26 H 7.039968 7.233628 6.307504 1.071277 2.111312 27 H 7.482614 8.086730 7.509905 2.132475 1.075268 28 H 6.210506 7.159267 7.005903 3.373654 2.132316 29 H 5.003652 3.950644 2.622761 5.877515 7.062836 30 H 7.252227 6.315892 4.946836 6.206140 7.569080 31 H 8.156702 7.569003 6.206057 4.946946 6.316008 32 H 7.245119 7.062816 5.877477 2.622891 3.950784 16 17 18 19 20 16 C 0.000000 17 C 6.489091 0.000000 18 C 7.081634 1.370072 0.000000 19 C 6.505756 2.388283 1.393263 0.000000 20 C 5.165547 2.746654 2.388289 1.370075 0.000000 21 H 2.675123 7.570112 8.522037 8.320648 7.114761 22 H 4.563991 7.114710 8.320613 8.522032 7.570132 23 H 6.210507 6.218453 7.566926 8.157209 7.547645 24 H 7.482616 4.959692 6.311074 7.252225 7.054326 25 H 7.039962 2.635148 3.944112 5.006777 5.069065 26 H 3.349498 5.069151 5.006902 3.944254 2.635274 27 H 2.129353 7.054375 7.252315 6.311189 4.959797 28 H 1.075671 7.547658 8.157256 7.567002 6.218534 29 H 7.245109 1.071281 2.099259 3.349299 3.817668 30 H 8.156749 2.122777 1.075192 2.147897 3.364834 31 H 7.252318 3.364827 2.147894 1.075192 2.122780 32 H 5.003775 3.817662 3.349293 2.099249 1.071276 21 22 23 24 25 21 H 0.000000 22 H 2.434702 0.000000 23 H 4.706578 2.435697 0.000000 24 H 6.686619 4.733306 2.460723 0.000000 25 H 7.148022 5.871325 4.235252 2.415776 0.000000 26 H 5.871312 7.148018 7.963480 8.269537 6.827041 27 H 4.733297 6.686613 8.190818 9.161981 8.269527 28 H 2.435690 4.706573 6.661698 8.190818 7.963475 29 H 8.025214 7.245818 5.996412 4.369129 1.953471 30 H 9.553316 9.231665 8.288782 6.781128 4.365565 31 H 9.231715 9.553319 9.232305 8.289725 5.999961 32 H 7.245914 8.025273 8.277884 7.992356 6.098333 26 27 28 29 30 26 H 0.000000 27 H 2.415760 0.000000 28 H 4.235236 2.460718 0.000000 29 H 6.098413 7.992388 8.277868 0.000000 30 H 6.000094 8.289823 9.232352 2.412099 0.000000 31 H 4.365724 6.781269 8.288879 4.236635 2.481526 32 H 1.953643 4.369284 5.996542 4.888467 4.236629 31 32 31 H 0.000000 32 H 2.412087 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.624097 0.700693 -0.000177 2 6 -1.624069 -0.700795 -0.000165 3 6 -0.349190 -1.441779 -0.000325 4 6 0.865418 -0.721130 0.000068 5 6 0.865376 0.721157 0.000068 6 6 -0.349270 1.441733 -0.000334 7 6 2.094707 -1.414436 0.000278 8 6 3.329653 -0.668211 0.000743 9 6 3.329611 0.668395 0.000743 10 6 2.094619 1.414542 0.000282 11 6 2.103732 2.808146 -0.000048 12 6 0.918678 3.505754 -0.000627 13 6 -0.292390 2.829671 -0.000755 14 6 -0.292206 -2.829719 -0.000756 15 6 0.918907 -3.505721 -0.000642 16 6 2.103913 -2.808038 -0.000060 17 6 -2.858445 1.373266 0.000247 18 6 -4.049732 0.696558 0.000535 19 6 -4.049714 -0.696704 0.000558 20 6 -2.858411 -1.373388 0.000285 21 1 4.254636 -1.217229 0.001051 22 1 4.254559 1.217473 0.001048 23 1 3.043817 3.330935 0.000113 24 1 0.924271 4.581007 -0.000975 25 1 -1.190630 3.413461 -0.001271 26 1 -1.190393 -3.413581 -0.001281 27 1 0.924574 -4.580974 -0.001007 28 1 3.044033 -3.330763 0.000097 29 1 -2.886665 2.444175 0.000446 30 1 -4.977077 1.240681 0.000854 31 1 -4.977048 -1.240845 0.000902 32 1 -2.886623 -2.444292 0.000521 ---------------------------------------------------------- Rotational constants (GHZ): 0.5196857 0.3886706 0.2223649 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1376.9792010402 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.119D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 Requested number of processors reduced to: 3 SCF Done: E(RHF) = -764.420593987 A.U. after 15 cycles Convg = 0.7837D-08 -V/T = 2.0009 S**2 = 0.0000 Requested number of processors reduced to: 2 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071452 0.000053893 -0.000012403 2 6 -0.000038778 -0.000079394 -0.000026992 3 6 0.000012289 -0.000042734 -0.000001019 4 6 0.000020008 0.000024443 0.000012914 5 6 0.000031538 -0.000013276 0.000009063 6 6 -0.000007360 0.000042783 0.000010021 7 6 0.000002905 0.000042409 0.000007765 8 6 -0.000009337 -0.000029201 -0.000010545 9 6 -0.000022105 0.000023860 -0.000003666 10 6 0.000022665 -0.000035973 -0.000001470 11 6 -0.000051711 0.000048536 -0.000008140 12 6 0.000056819 0.000013520 0.000029344 13 6 -0.000016760 -0.000036797 -0.000020228 14 6 -0.000035967 0.000034338 -0.000013778 15 6 0.000057579 0.000008453 0.000028635 16 6 -0.000022860 -0.000063883 -0.000020153 17 6 0.000075564 0.000017993 0.000031166 18 6 -0.000025932 -0.000100798 -0.000031682 19 6 -0.000069807 0.000081678 -0.000010224 20 6 0.000080161 0.000015315 0.000032745 21 1 0.000003007 0.000000064 0.000000265 22 1 0.000002885 0.000001043 0.000000645 23 1 0.000006675 -0.000004519 0.000000670 24 1 -0.000004622 0.000001068 -0.000001393 25 1 0.000003307 -0.000001071 0.000003526 26 1 -0.000004319 -0.000000130 0.000000710 27 1 -0.000004595 -0.000002771 -0.000001844 28 1 0.000003975 0.000006826 0.000001776 29 1 -0.000000601 -0.000003777 -0.000004096 30 1 0.000000211 0.000008083 0.000001554 31 1 0.000004731 -0.000007686 -0.000000283 32 1 0.000001887 -0.000002295 -0.000002883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100798 RMS 0.000030762 Internal Forces: Max 0.000059775 RMS 0.000012642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 1.17D+00 RLast= 5.88D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00478 0.01546 0.01690 0.01699 0.01704 Eigenvalues --- 0.01736 0.01765 0.01785 0.01811 0.01845 Eigenvalues --- 0.01943 0.01950 0.02021 0.02021 0.02050 Eigenvalues --- 0.02058 0.02070 0.02074 0.02096 0.02107 Eigenvalues --- 0.02137 0.02142 0.02154 0.02174 0.02174 Eigenvalues --- 0.02190 0.02190 0.02209 0.02242 0.14485 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16031 0.16240 Eigenvalues --- 0.16851 0.22000 0.22089 0.22244 0.22533 Eigenvalues --- 0.22932 0.23529 0.23706 0.24367 0.24642 Eigenvalues --- 0.24935 0.25000 0.25119 0.25601 0.31260 Eigenvalues --- 0.33218 0.33397 0.33413 0.33427 0.33430 Eigenvalues --- 0.33443 0.33456 0.33468 0.33791 0.33792 Eigenvalues --- 0.33816 0.33964 0.34441 0.36200 0.37609 Eigenvalues --- 0.38519 0.38845 0.39690 0.40040 0.40209 Eigenvalues --- 0.40620 0.40850 0.43030 0.43180 0.44270 Eigenvalues --- 0.44676 0.44983 0.45658 0.45972 0.46274 Eigenvalues --- 0.47207 0.48029 0.48978 0.52058 0.58120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07378635D-08. Quartic linear search produced a step of 0.22825. Iteration 1 RMS(Cart)= 0.00032897 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64843 0.00005 0.00004 0.00013 0.00018 2.64860 R2 2.78654 0.00002 -0.00002 0.00003 0.00001 2.78655 R3 2.66887 0.00003 0.00002 0.00006 0.00009 2.66896 R4 2.72553 0.00000 0.00002 -0.00001 0.00001 2.72554 R5 2.78651 0.00004 -0.00004 0.00010 0.00006 2.78658 R6 2.66886 0.00003 0.00002 0.00009 0.00010 2.66897 R7 2.66701 -0.00001 0.00000 -0.00003 -0.00003 2.66698 R8 2.72667 -0.00002 -0.00004 -0.00005 -0.00009 2.72658 R9 2.52582 0.00002 0.00000 0.00006 0.00006 2.52588 R10 2.66701 0.00000 0.00000 -0.00002 -0.00003 2.66698 R11 2.72667 -0.00001 -0.00004 -0.00005 -0.00009 2.72658 R12 2.63359 0.00004 0.00000 0.00010 0.00010 2.63368 R13 2.59864 -0.00003 -0.00001 -0.00008 -0.00009 2.59854 R14 2.62502 -0.00001 0.00000 -0.00005 -0.00005 2.62498 R15 2.62105 0.00004 0.00000 0.00009 0.00008 2.62114 R16 2.62504 -0.00002 0.00001 -0.00008 -0.00007 2.62497 R17 2.62105 0.00004 0.00000 0.00009 0.00008 2.62114 R18 2.63358 0.00004 0.00000 0.00011 0.00011 2.63369 R19 2.59863 -0.00003 -0.00001 -0.00007 -0.00009 2.59855 R20 2.65637 -0.00004 -0.00004 -0.00011 -0.00015 2.65622 R21 2.58906 0.00006 0.00002 0.00014 0.00016 2.58922 R22 2.63288 -0.00006 -0.00003 -0.00014 -0.00018 2.63271 R23 2.65638 -0.00005 -0.00003 -0.00013 -0.00017 2.65621 R24 2.58907 0.00006 0.00002 0.00013 0.00015 2.58922 R25 2.03268 0.00000 -0.00001 0.00000 -0.00001 2.03267 R26 2.03268 0.00000 -0.00001 0.00000 -0.00001 2.03267 R27 2.03272 0.00000 -0.00001 0.00000 -0.00001 2.03271 R28 2.03196 0.00000 0.00000 0.00000 -0.00001 2.03196 R29 2.02443 0.00000 -0.00001 -0.00002 -0.00002 2.02441 R30 2.02442 0.00000 -0.00001 0.00001 0.00000 2.02442 R31 2.03196 0.00000 0.00000 0.00000 -0.00001 2.03196 R32 2.03272 0.00000 -0.00001 0.00000 -0.00001 2.03271 R33 2.02443 0.00000 -0.00001 -0.00002 -0.00002 2.02440 R34 2.03182 0.00000 -0.00001 0.00000 -0.00001 2.03181 R35 2.03182 0.00000 -0.00001 0.00000 -0.00001 2.03181 R36 2.02442 0.00000 -0.00001 0.00001 0.00000 2.02441 A1 2.09731 0.00000 -0.00002 0.00000 -0.00002 2.09729 A2 2.07961 0.00000 0.00003 0.00001 0.00004 2.07965 A3 2.10626 0.00000 -0.00002 0.00001 -0.00001 2.10625 A4 2.09732 -0.00001 -0.00001 -0.00003 -0.00004 2.09728 A5 2.10626 0.00000 -0.00002 0.00001 -0.00001 2.10625 A6 2.07961 0.00000 0.00003 -0.00001 0.00003 2.07964 A7 2.09258 -0.00001 0.00002 -0.00003 -0.00001 2.09257 A8 2.08435 0.00000 0.00000 0.00002 0.00001 2.08436 A9 2.08453 0.00000 -0.00001 -0.00001 -0.00002 2.08451 A10 2.11431 0.00000 0.00001 0.00000 0.00001 2.11432 A11 2.08435 0.00000 0.00000 0.00000 0.00000 2.08435 A12 2.09257 -0.00001 0.00002 -0.00001 0.00001 2.09258 A13 2.11431 0.00000 0.00001 0.00000 0.00001 2.11432 A14 2.08453 0.00000 -0.00001 -0.00001 -0.00002 2.08451 A15 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A16 2.10774 0.00000 0.00001 0.00001 0.00002 2.10775 A17 2.09631 0.00000 -0.00001 0.00001 0.00000 2.09630 A18 2.13830 0.00000 0.00000 0.00001 0.00001 2.13831 A19 2.06527 0.00000 -0.00003 -0.00001 -0.00004 2.06523 A20 2.10039 0.00000 0.00001 -0.00002 0.00000 2.10038 A21 2.12091 0.00001 0.00001 0.00002 0.00004 2.12095 A22 2.13833 -0.00001 0.00001 -0.00004 -0.00004 2.13829 A23 2.06525 0.00001 -0.00004 0.00003 -0.00001 2.06525 A24 2.12092 0.00000 0.00002 0.00000 0.00002 2.12094 A25 2.09092 0.00000 0.00000 0.00000 0.00000 2.09092 A26 2.10773 0.00000 0.00001 0.00002 0.00002 2.10776 A27 2.10039 0.00000 0.00001 -0.00002 0.00000 2.10038 A28 2.09630 0.00000 -0.00001 0.00001 0.00000 2.09631 A29 2.06972 -0.00001 0.00000 -0.00004 -0.00005 2.06968 A30 2.11614 0.00002 0.00001 0.00007 0.00008 2.11623 A31 2.12609 0.00001 0.00001 0.00003 0.00004 2.12613 A32 2.08738 0.00000 0.00000 0.00000 -0.00001 2.08737 A33 2.06970 0.00000 -0.00001 0.00002 0.00000 2.06970 A34 2.11618 0.00000 0.00003 -0.00001 0.00002 2.11619 A35 2.08738 0.00000 0.00000 -0.00001 -0.00002 2.08737 A36 2.12610 0.00000 0.00001 0.00001 0.00003 2.12613 A37 2.06239 0.00000 0.00005 0.00001 0.00006 2.06245 A38 2.10649 0.00000 -0.00006 -0.00002 -0.00007 2.10641 A39 2.10649 0.00000 -0.00006 -0.00002 -0.00007 2.10641 A40 2.06239 0.00000 0.00005 0.00002 0.00006 2.06245 A41 2.08486 -0.00001 0.00003 -0.00006 -0.00002 2.08483 A42 2.10202 0.00001 -0.00002 0.00005 0.00002 2.10205 A43 2.09764 0.00001 -0.00002 0.00004 0.00003 2.09767 A44 2.08516 0.00000 0.00000 -0.00003 -0.00002 2.08513 A45 2.10616 0.00000 0.00001 0.00001 0.00002 2.10618 A46 2.05611 0.00000 -0.00002 -0.00004 -0.00006 2.05606 A47 2.10617 0.00000 0.00001 -0.00001 0.00001 2.10617 A48 2.05610 0.00000 -0.00003 0.00000 -0.00003 2.05607 A49 2.08516 0.00000 0.00000 -0.00003 -0.00003 2.08513 A50 2.09764 0.00001 -0.00002 0.00005 0.00003 2.09767 A51 2.08486 -0.00001 0.00004 -0.00006 -0.00002 2.08483 A52 2.10203 0.00001 -0.00002 0.00004 0.00002 2.10205 A53 2.09605 0.00000 0.00002 0.00003 0.00005 2.09610 A54 2.06104 -0.00001 -0.00003 -0.00005 -0.00009 2.06096 A55 2.09438 -0.00001 0.00000 -0.00006 -0.00006 2.09432 A56 2.10143 0.00001 0.00000 0.00006 0.00006 2.10149 A57 2.10143 0.00001 0.00000 0.00007 0.00007 2.10150 A58 2.09438 -0.00001 0.00000 -0.00006 -0.00006 2.09432 A59 2.09605 0.00000 0.00003 0.00001 0.00003 2.09609 A60 2.06103 0.00000 -0.00004 -0.00002 -0.00006 2.06097 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14138 0.00000 -0.00004 -0.00019 -0.00023 -3.14160 D3 3.14135 0.00000 0.00003 0.00020 0.00023 3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 0.00045 0.00000 -0.00026 0.00000 -0.00027 0.00019 D6 -3.14091 0.00000 -0.00030 -0.00020 -0.00050 -3.14141 D7 -3.14122 0.00000 -0.00029 0.00011 -0.00018 -3.14140 D8 0.00061 0.00000 -0.00033 -0.00009 -0.00042 0.00019 D9 -0.00044 0.00000 0.00027 0.00000 0.00027 -0.00018 D10 3.14123 0.00000 0.00029 -0.00011 0.00019 3.14141 D11 3.14130 0.00000 0.00014 0.00005 0.00019 3.14149 D12 -0.00021 0.00000 0.00017 -0.00005 0.00011 -0.00010 D13 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D14 3.14143 0.00000 0.00012 -0.00004 0.00008 3.14151 D15 -3.14144 0.00000 -0.00013 0.00005 -0.00008 -3.14152 D16 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 -0.00044 0.00000 0.00027 0.00000 0.00027 -0.00017 D18 3.14092 0.00000 0.00030 0.00020 0.00050 3.14142 D19 3.14125 0.00000 0.00029 -0.00012 0.00017 3.14142 D20 -0.00058 0.00000 0.00033 0.00007 0.00040 -0.00017 D21 0.00045 0.00000 -0.00026 -0.00001 -0.00027 0.00018 D22 -3.14130 0.00000 -0.00014 -0.00005 -0.00019 -3.14149 D23 -3.14123 0.00000 -0.00029 0.00011 -0.00018 -3.14141 D24 0.00020 0.00000 -0.00016 0.00006 -0.00010 0.00010 D25 -3.14154 0.00000 0.00000 -0.00004 -0.00003 -3.14157 D26 0.00020 0.00000 -0.00012 0.00002 -0.00011 0.00010 D27 0.00013 0.00000 -0.00004 -0.00005 -0.00009 0.00004 D28 -3.14131 0.00000 -0.00017 0.00000 -0.00016 -3.14148 D29 -0.00021 0.00000 0.00013 -0.00001 0.00011 -0.00009 D30 3.14131 0.00000 0.00017 0.00000 0.00017 3.14148 D31 3.14143 0.00000 0.00007 0.00000 0.00007 3.14150 D32 -0.00024 0.00000 0.00012 0.00001 0.00013 -0.00011 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 3.14155 0.00000 0.00005 -0.00002 0.00004 3.14159 D35 -3.14155 0.00000 -0.00005 0.00001 -0.00004 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00020 0.00000 0.00013 -0.00002 0.00011 -0.00009 D38 3.14155 0.00000 0.00000 0.00002 0.00003 3.14158 D39 3.14132 0.00000 0.00017 -0.00001 0.00016 3.14148 D40 -0.00012 0.00000 0.00005 0.00004 0.00008 -0.00003 D41 0.00020 0.00000 -0.00013 0.00002 -0.00010 0.00010 D42 -3.14143 0.00000 -0.00007 0.00001 -0.00007 -3.14150 D43 -3.14132 0.00000 -0.00017 0.00001 -0.00016 -3.14147 D44 0.00024 0.00000 -0.00012 -0.00001 -0.00012 0.00011 D45 -0.00004 0.00000 0.00008 -0.00008 0.00000 -0.00004 D46 3.14147 0.00000 0.00012 -0.00007 0.00006 3.14153 D47 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D48 -0.00007 0.00000 0.00005 0.00001 0.00006 -0.00002 D49 0.00011 0.00000 -0.00008 0.00002 -0.00007 0.00004 D50 3.14166 0.00000 -0.00001 -0.00005 -0.00006 3.14159 D51 -3.14149 0.00000 -0.00010 0.00005 -0.00004 -3.14154 D52 0.00006 0.00000 -0.00003 -0.00002 -0.00004 0.00001 D53 3.14137 0.00000 0.00014 0.00000 0.00013 3.14150 D54 -0.00013 0.00000 0.00016 -0.00012 0.00004 -0.00010 D55 -0.00031 0.00000 0.00017 0.00006 0.00023 -0.00008 D56 3.14137 0.00000 0.00020 -0.00006 0.00014 3.14151 D57 -0.00002 0.00000 -0.00004 0.00009 0.00005 0.00003 D58 3.14158 0.00000 -0.00002 0.00005 0.00003 3.14161 D59 -3.14153 0.00000 -0.00007 0.00003 -0.00005 -3.14158 D60 0.00007 0.00000 -0.00006 -0.00001 -0.00007 0.00000 D61 -3.14138 0.00000 -0.00014 0.00002 -0.00012 -3.14150 D62 0.00014 0.00000 -0.00017 0.00013 -0.00004 0.00010 D63 0.00032 0.00000 -0.00018 -0.00006 -0.00025 0.00007 D64 -3.14135 0.00000 -0.00020 0.00004 -0.00016 -3.14152 D65 0.00003 0.00000 0.00004 -0.00010 -0.00006 -0.00003 D66 3.14152 0.00000 0.00008 -0.00001 0.00006 3.14159 D67 -3.14157 0.00000 0.00003 -0.00006 -0.00003 -3.14161 D68 -0.00008 0.00000 0.00007 0.00002 0.00008 0.00001 D69 0.00004 0.00000 -0.00009 0.00008 0.00000 0.00003 D70 -3.14148 0.00000 -0.00013 0.00007 -0.00006 -3.14154 D71 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14158 D72 0.00007 0.00000 -0.00006 0.00000 -0.00006 0.00001 D73 -0.00012 0.00000 0.00009 -0.00001 0.00008 -0.00004 D74 3.14148 0.00000 0.00010 -0.00004 0.00006 3.14154 D75 3.14152 0.00000 0.00001 0.00006 0.00008 3.14160 D76 -0.00007 0.00000 0.00003 0.00003 0.00005 -0.00001 D77 -0.00011 0.00000 0.00002 0.00009 0.00012 0.00000 D78 3.14171 0.00000 -0.00001 -0.00010 -0.00011 3.14160 D79 3.14138 0.00000 0.00008 0.00009 0.00017 3.14155 D80 0.00002 0.00000 0.00004 -0.00010 -0.00006 -0.00004 D81 0.00012 0.00000 -0.00002 -0.00010 -0.00012 0.00000 D82 -3.14137 0.00000 -0.00008 -0.00010 -0.00018 -3.14155 D83 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14160 D84 0.00010 0.00000 -0.00005 -0.00001 -0.00006 0.00004 D85 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -3.14148 0.00000 -0.00003 -0.00008 -0.00011 -3.14159 D87 3.14146 0.00000 0.00002 0.00009 0.00012 3.14158 D88 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D89 0.00013 0.00000 -0.00002 -0.00010 -0.00012 0.00000 D90 3.14149 0.00000 0.00002 0.00009 0.00011 3.14160 D91 -3.14136 0.00000 -0.00008 -0.00011 -0.00018 -3.14154 D92 0.00000 0.00000 -0.00004 0.00009 0.00005 0.00005 D93 -0.00012 0.00000 0.00002 0.00010 0.00012 0.00000 D94 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 D95 3.14137 0.00000 0.00008 0.00010 0.00018 3.14155 D96 -0.00010 0.00000 0.00005 0.00001 0.00007 -0.00004 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.492844D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4015 -DE/DX = 0. ! ! R2 R(3,2) 1.4746 -DE/DX = 0. ! ! R3 R(4,3) 1.4123 -DE/DX = 0. ! ! R4 R(5,4) 1.4423 -DE/DX = 0. ! ! R5 R(6,1) 1.4746 -DE/DX = 0. ! ! R6 R(6,5) 1.4123 -DE/DX = 0. ! ! R7 R(7,4) 1.4113 -DE/DX = 0. ! ! R8 R(8,7) 1.4429 -DE/DX = 0. ! ! R9 R(9,8) 1.3366 -DE/DX = 0. ! ! R10 R(10,5) 1.4113 -DE/DX = 0. ! ! R11 R(10,9) 1.4429 -DE/DX = 0. ! ! R12 R(11,10) 1.3936 -DE/DX = 0. ! ! R13 R(12,11) 1.3751 -DE/DX = 0. ! ! R14 R(13,6) 1.3891 -DE/DX = 0. ! ! R15 R(13,12) 1.387 -DE/DX = 0. ! ! R16 R(14,3) 1.3891 -DE/DX = 0. ! ! R17 R(15,14) 1.387 -DE/DX = 0. ! ! R18 R(16,7) 1.3936 -DE/DX = 0. ! ! R19 R(16,15) 1.3751 -DE/DX = 0. ! ! R20 R(17,1) 1.4057 -DE/DX = 0. ! ! R21 R(18,17) 1.3701 -DE/DX = 0.0001 ! ! R22 R(19,18) 1.3933 -DE/DX = -0.0001 ! ! R23 R(20,2) 1.4057 -DE/DX = 0. ! ! R24 R(20,19) 1.3701 -DE/DX = 0.0001 ! ! R25 R(21,8) 1.0756 -DE/DX = 0. ! ! R26 R(22,9) 1.0756 -DE/DX = 0. ! ! R27 R(23,11) 1.0757 -DE/DX = 0. ! ! R28 R(24,12) 1.0753 -DE/DX = 0. ! ! R29 R(25,13) 1.0713 -DE/DX = 0. ! ! R30 R(26,14) 1.0713 -DE/DX = 0. ! ! R31 R(27,15) 1.0753 -DE/DX = 0. ! ! R32 R(28,16) 1.0757 -DE/DX = 0. ! ! R33 R(29,17) 1.0713 -DE/DX = 0. ! ! R34 R(30,18) 1.0752 -DE/DX = 0. ! ! R35 R(31,19) 1.0752 -DE/DX = 0. ! ! R36 R(32,20) 1.0713 -DE/DX = 0. ! ! A1 A(1,2,3) 120.1672 -DE/DX = 0. ! ! A2 A(2,3,4) 119.1526 -DE/DX = 0. ! ! A3 A(3,4,5) 120.6797 -DE/DX = 0. ! ! A4 A(2,1,6) 120.1677 -DE/DX = 0. ! ! A5 A(4,5,6) 120.6798 -DE/DX = 0. ! ! A6 A(1,6,5) 119.153 -DE/DX = 0. ! ! A7 A(3,4,7) 119.8961 -DE/DX = 0. ! ! A8 A(5,4,7) 119.4242 -DE/DX = 0. ! ! A9 A(4,7,8) 119.4347 -DE/DX = 0. ! ! A10 A(7,8,9) 121.141 -DE/DX = 0. ! ! A11 A(4,5,10) 119.4246 -DE/DX = 0. ! ! A12 A(6,5,10) 119.8956 -DE/DX = 0. ! ! A13 A(8,9,10) 121.141 -DE/DX = 0. ! ! A14 A(5,10,9) 119.4345 -DE/DX = 0. ! ! A15 A(5,10,11) 119.8009 -DE/DX = 0. ! ! A16 A(9,10,11) 120.7645 -DE/DX = 0. ! ! A17 A(10,11,12) 120.1095 -DE/DX = 0. ! ! A18 A(1,6,13) 122.5156 -DE/DX = 0. ! ! A19 A(5,6,13) 118.3313 -DE/DX = 0. ! ! A20 A(11,12,13) 120.3433 -DE/DX = 0. ! ! A21 A(6,13,12) 121.5193 -DE/DX = 0. ! ! A22 A(2,3,14) 122.517 -DE/DX = 0. ! ! A23 A(4,3,14) 118.3304 -DE/DX = 0. ! ! A24 A(3,14,15) 121.5198 -DE/DX = 0. ! ! A25 A(4,7,16) 119.801 -DE/DX = 0. ! ! A26 A(8,7,16) 120.7643 -DE/DX = 0. ! ! A27 A(14,15,16) 120.3434 -DE/DX = 0. ! ! A28 A(7,16,15) 120.1094 -DE/DX = 0. ! ! A29 A(2,1,17) 118.5863 -DE/DX = 0. ! ! A30 A(6,1,17) 121.246 -DE/DX = 0. ! ! A31 A(1,17,18) 121.8162 -DE/DX = 0. ! ! A32 A(17,18,19) 119.5979 -DE/DX = 0. ! ! A33 A(1,2,20) 118.5848 -DE/DX = 0. ! ! A34 A(3,2,20) 121.248 -DE/DX = 0. ! ! A35 A(18,19,20) 119.5982 -DE/DX = 0. ! ! A36 A(2,20,19) 121.8166 -DE/DX = 0. ! ! A37 A(7,8,21) 118.1662 -DE/DX = 0. ! ! A38 A(9,8,21) 120.6928 -DE/DX = 0. ! ! A39 A(8,9,22) 120.6929 -DE/DX = 0. ! ! A40 A(10,9,22) 118.1661 -DE/DX = 0. ! ! A41 A(10,11,23) 119.4534 -DE/DX = 0. ! ! A42 A(12,11,23) 120.4371 -DE/DX = 0. ! ! A43 A(11,12,24) 120.1861 -DE/DX = 0. ! ! A44 A(13,12,24) 119.4706 -DE/DX = 0. ! ! A45 A(6,13,25) 120.6741 -DE/DX = 0. ! ! A46 A(12,13,25) 117.8066 -DE/DX = 0. ! ! A47 A(3,14,26) 120.6746 -DE/DX = 0. ! ! A48 A(15,14,26) 117.8056 -DE/DX = 0. ! ! A49 A(14,15,27) 119.4707 -DE/DX = 0. ! ! A50 A(16,15,27) 120.1859 -DE/DX = 0. ! ! A51 A(7,16,28) 119.4534 -DE/DX = 0. ! ! A52 A(15,16,28) 120.4372 -DE/DX = 0. ! ! A53 A(1,17,29) 120.0946 -DE/DX = 0. ! ! A54 A(18,17,29) 118.0891 -DE/DX = 0. ! ! A55 A(17,18,30) 119.999 -DE/DX = 0. ! ! A56 A(19,18,30) 120.4031 -DE/DX = 0. ! ! A57 A(18,19,31) 120.4028 -DE/DX = 0. ! ! A58 A(20,19,31) 119.999 -DE/DX = 0. ! ! A59 A(2,20,32) 120.0951 -DE/DX = 0. ! ! A60 A(19,20,32) 118.0883 -DE/DX = 0. ! ! D1 D(3,2,1,6) -0.0007 -DE/DX = 0. ! ! D2 D(3,2,1,17) -179.9876 -DE/DX = 0. ! ! D3 D(20,2,1,6) 179.9862 -DE/DX = 0. ! ! D4 D(20,2,1,17) -0.0007 -DE/DX = 0. ! ! D5 D(4,3,2,1) 0.0259 -DE/DX = 0. ! ! D6 D(4,3,2,20) -179.9606 -DE/DX = 0. ! ! D7 D(14,3,2,1) -179.9787 -DE/DX = 0. ! ! D8 D(14,3,2,20) 0.0348 -DE/DX = 0. ! ! D9 D(5,4,3,2) -0.0255 -DE/DX = 0. ! ! D10 D(5,4,3,14) 179.9789 -DE/DX = 0. ! ! D11 D(7,4,3,2) 179.9833 -DE/DX = 0. ! ! D12 D(7,4,3,14) -0.0123 -DE/DX = 0. ! ! D13 D(6,5,4,3) -0.0004 -DE/DX = 0. ! ! D14 D(6,5,4,7) 179.9908 -DE/DX = 0. ! ! D15 D(10,5,4,3) -179.9914 -DE/DX = 0. ! ! D16 D(10,5,4,7) -0.0002 -DE/DX = 0. ! ! D17 D(5,6,1,2) -0.0251 -DE/DX = 0. ! ! D18 D(5,6,1,17) 179.9615 -DE/DX = 0. ! ! D19 D(13,6,1,2) 179.9803 -DE/DX = 0. ! ! D20 D(13,6,1,17) -0.0332 -DE/DX = 0. ! ! D21 D(1,6,5,4) 0.0257 -DE/DX = 0. ! ! D22 D(1,6,5,10) -179.9833 -DE/DX = 0. ! ! D23 D(13,6,5,4) -179.9794 -DE/DX = 0. ! ! D24 D(13,6,5,10) 0.0116 -DE/DX = 0. ! ! D25 D(8,7,4,3) -179.9971 -DE/DX = 0. ! ! D26 D(8,7,4,5) 0.0116 -DE/DX = 0. ! ! D27 D(16,7,4,3) 0.0074 -DE/DX = 0. ! ! D28 D(16,7,4,5) -179.9839 -DE/DX = 0. ! ! D29 D(9,8,7,4) -0.0118 -DE/DX = 0. ! ! D30 D(9,8,7,16) 179.9836 -DE/DX = 0. ! ! D31 D(21,8,7,4) 179.9907 -DE/DX = 0. ! ! D32 D(21,8,7,16) -0.0138 -DE/DX = 0. ! ! D33 D(10,9,8,7) 0.0002 -DE/DX = 0. ! ! D34 D(10,9,8,21) 179.9976 -DE/DX = 0. ! ! D35 D(22,9,8,7) -179.9973 -DE/DX = 0. ! ! D36 D(22,9,8,21) 0.0001 -DE/DX = 0. ! ! D37 D(9,10,5,4) -0.0112 -DE/DX = 0. ! ! D38 D(9,10,5,6) 179.9977 -DE/DX = 0. ! ! D39 D(11,10,5,4) 179.9843 -DE/DX = 0. ! ! D40 D(11,10,5,6) -0.0068 -DE/DX = 0. ! ! D41 D(5,10,9,8) 0.0114 -DE/DX = 0. ! ! D42 D(5,10,9,22) -179.991 -DE/DX = 0. ! ! D43 D(11,10,9,8) -179.9841 -DE/DX = 0. ! ! D44 D(11,10,9,22) 0.0135 -DE/DX = 0. ! ! D45 D(12,11,10,5) -0.0023 -DE/DX = 0. ! ! D46 D(12,11,10,9) 179.9932 -DE/DX = 0. ! ! D47 D(23,11,10,5) -179.9997 -DE/DX = 0. ! ! D48 D(23,11,10,9) -0.0042 -DE/DX = 0. ! ! D49 D(13,12,11,10) 0.0063 -DE/DX = 0. ! ! D50 D(13,12,11,23) 180.0037 -DE/DX = 0. ! ! D51 D(24,12,11,10) -179.9942 -DE/DX = 0. ! ! D52 D(24,12,11,23) 0.0032 -DE/DX = 0. ! ! D53 D(12,13,6,1) 179.987 -DE/DX = 0. ! ! D54 D(12,13,6,5) -0.0077 -DE/DX = 0. ! ! D55 D(25,13,6,1) -0.018 -DE/DX = 0. ! ! D56 D(25,13,6,5) 179.9873 -DE/DX = 0. ! ! D57 D(6,13,12,11) -0.0012 -DE/DX = 0. ! ! D58 D(6,13,12,24) 179.9993 -DE/DX = 0. ! ! D59 D(25,13,12,11) -179.9964 -DE/DX = 0. ! ! D60 D(25,13,12,24) 0.0041 -DE/DX = 0. ! ! D61 D(15,14,3,2) -179.9876 -DE/DX = 0. ! ! D62 D(15,14,3,4) 0.0079 -DE/DX = 0. ! ! D63 D(26,14,3,2) 0.0182 -DE/DX = 0. ! ! D64 D(26,14,3,4) -179.9864 -DE/DX = 0. ! ! D65 D(16,15,14,3) 0.0016 -DE/DX = 0. ! ! D66 D(16,15,14,26) 179.996 -DE/DX = 0. ! ! D67 D(27,15,14,3) -179.9987 -DE/DX = 0. ! ! D68 D(27,15,14,26) -0.0043 -DE/DX = 0. ! ! D69 D(15,16,7,4) 0.0022 -DE/DX = 0. ! ! D70 D(15,16,7,8) -179.9933 -DE/DX = 0. ! ! D71 D(28,16,7,4) 179.9997 -DE/DX = 0. ! ! D72 D(28,16,7,8) 0.0042 -DE/DX = 0. ! ! D73 D(7,16,15,14) -0.0068 -DE/DX = 0. ! ! D74 D(7,16,15,27) 179.9936 -DE/DX = 0. ! ! D75 D(28,16,15,14) 179.9958 -DE/DX = 0. ! ! D76 D(28,16,15,27) -0.0038 -DE/DX = 0. ! ! D77 D(18,17,1,2) -0.0064 -DE/DX = 0. ! ! D78 D(18,17,1,6) 180.0068 -DE/DX = 0. ! ! D79 D(29,17,1,2) 179.9878 -DE/DX = 0. ! ! D80 D(29,17,1,6) 0.001 -DE/DX = 0. ! ! D81 D(19,18,17,1) 0.0071 -DE/DX = 0. ! ! D82 D(19,18,17,29) -179.9872 -DE/DX = 0. ! ! D83 D(30,18,17,1) -179.9998 -DE/DX = 0. ! ! D84 D(30,18,17,29) 0.0059 -DE/DX = 0. ! ! D85 D(20,19,18,17) -0.0004 -DE/DX = 0. ! ! D86 D(20,19,18,30) -179.9935 -DE/DX = 0. ! ! D87 D(31,19,18,17) 179.9926 -DE/DX = 0. ! ! D88 D(31,19,18,30) -0.0004 -DE/DX = 0. ! ! D89 D(19,20,2,1) 0.0073 -DE/DX = 0. ! ! D90 D(19,20,2,3) 179.994 -DE/DX = 0. ! ! D91 D(32,20,2,1) -179.9865 -DE/DX = 0. ! ! D92 D(32,20,2,3) 0.0001 -DE/DX = 0. ! ! D93 D(2,20,19,18) -0.0069 -DE/DX = 0. ! ! D94 D(2,20,19,31) 180.0001 -DE/DX = 0. ! ! D95 D(32,20,19,18) 179.9871 -DE/DX = 0. ! ! D96 D(32,20,19,31) -0.0059 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.624097 0.700693 -0.000177 2 6 -1.624069 -0.700795 -0.000165 3 6 -0.349190 -1.441779 -0.000325 4 6 0.865418 -0.721130 0.000068 5 6 0.865376 0.721157 0.000068 6 6 -0.349270 1.441733 -0.000334 7 6 2.094707 -1.414436 0.000278 8 6 3.329653 -0.668211 0.000743 9 6 3.329611 0.668395 0.000743 10 6 2.094619 1.414542 0.000282 11 6 2.103732 2.808146 -0.000048 12 6 0.918678 3.505754 -0.000627 13 6 -0.292390 2.829671 -0.000755 14 6 -0.292206 -2.829719 -0.000756 15 6 0.918907 -3.505721 -0.000642 16 6 2.103913 -2.808038 -0.000060 17 6 -2.858445 1.373266 0.000247 18 6 -4.049732 0.696558 0.000535 19 6 -4.049714 -0.696704 0.000558 20 6 -2.858411 -1.373388 0.000285 21 1 4.254636 -1.217229 0.001051 22 1 4.254559 1.217473 0.001048 23 1 3.043817 3.330935 0.000113 24 1 0.924271 4.581007 -0.000975 25 1 -1.190630 3.413461 -0.001271 26 1 -1.190393 -3.413581 -0.001281 27 1 0.924574 -4.580974 -0.001007 28 1 3.044033 -3.330763 0.000097 29 1 -2.886665 2.444175 0.000446 30 1 -4.977077 1.240681 0.000854 31 1 -4.977048 -1.240845 0.000902 32 1 -2.886623 -2.444292 0.000521 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401488 0.000000 3 C 2.493105 1.474575 0.000000 4 C 2.866927 2.489570 1.412306 0.000000 5 C 2.489558 2.866929 2.480617 1.442287 0.000000 6 C 1.474560 2.493098 2.883512 2.480613 1.412301 7 C 4.278233 3.786631 2.444050 1.411320 2.464145 8 C 5.139410 4.953829 3.759294 2.464803 2.828958 9 C 4.953814 5.139418 4.241039 2.828962 2.464800 10 C 3.786612 4.278234 3.759092 2.464150 1.411319 11 C 4.282297 5.119489 4.907004 3.740216 2.426737 12 C 3.786037 4.915345 5.107404 4.227220 2.785107 13 C 2.511174 3.773269 4.271828 3.734797 2.405464 14 C 3.773294 2.511210 1.389110 2.405461 3.734798 15 C 4.915363 3.786071 2.422381 2.785105 4.227217 16 C 5.119498 4.282326 2.807914 2.426737 3.740212 17 C 1.405691 2.413589 3.771052 4.272429 3.780488 18 C 2.425638 2.799364 4.273932 5.115519 4.915169 19 C 2.799346 2.425649 3.774787 4.915193 5.115510 20 C 2.413575 1.405696 2.510152 3.780521 4.272436 21 H 6.183683 5.901345 4.609300 3.425335 3.904411 22 H 5.901327 6.183690 5.316590 3.904416 3.425331 23 H 5.357947 6.167982 5.855877 4.600506 3.399492 24 H 4.642308 5.864424 6.155945 5.302464 3.860300 25 H 2.747181 4.137024 4.927613 4.617594 3.387575 26 H 4.137070 2.747231 2.143741 3.387573 4.617601 27 H 5.864447 4.642345 3.387776 3.860297 5.302461 28 H 6.167989 5.357976 3.883585 3.399493 4.600500 29 H 2.152628 3.388951 4.641058 4.908898 4.128753 30 H 3.396183 3.874532 5.349105 6.163072 5.865506 31 H 3.874513 3.396193 4.632218 5.865536 6.163066 32 H 3.388939 2.152633 2.728296 4.128813 4.908927 6 7 8 9 10 6 C 0.000000 7 C 3.759086 0.000000 8 C 4.241030 1.442894 0.000000 9 C 3.759284 2.421399 1.336606 0.000000 10 C 2.444040 2.828979 2.421398 1.442893 0.000000 11 C 2.807900 4.222592 3.686183 2.466032 1.393634 12 C 2.422370 5.058786 4.820247 3.723332 2.399167 13 C 1.389103 4.869361 5.035313 4.217820 2.774959 14 C 4.271833 2.774956 4.217817 5.035311 4.869362 15 C 5.107404 2.399162 3.723327 4.820243 5.058784 16 C 4.907001 1.393632 2.466028 3.686180 4.222590 17 C 2.510109 5.683748 6.516148 6.228072 4.953236 18 C 3.774746 6.496955 7.504526 7.379396 6.186158 19 C 4.273898 6.186198 7.379422 7.504527 6.496937 20 C 3.771034 4.953288 6.228114 6.516171 5.683754 21 H 5.316581 2.168914 1.075647 2.100298 3.404688 22 H 4.609288 3.404689 2.100299 1.075647 2.168912 23 H 3.883571 4.839355 4.009348 2.677834 2.138583 24 H 3.387765 6.108622 5.774093 4.592842 3.375828 25 H 2.143735 5.839694 6.090403 5.288475 3.845587 26 H 4.927632 3.845577 5.288466 6.090399 5.839698 27 H 6.155947 3.375822 4.592834 5.774087 6.108619 28 H 5.855871 2.138581 2.677828 4.009342 4.839351 29 H 2.728235 6.301027 6.951946 6.464942 5.086583 30 H 4.632173 7.553792 8.523240 8.326378 7.073833 31 H 5.349071 7.073886 8.326415 8.523250 7.553778 32 H 4.641051 5.086674 6.465025 6.952006 6.301062 11 12 13 14 15 11 C 0.000000 12 C 1.375139 0.000000 13 C 2.396218 1.387001 0.000000 14 C 6.125850 6.450152 5.659390 0.000000 15 C 6.424074 7.011475 6.450150 1.387002 0.000000 16 C 5.616184 6.424076 6.125849 2.396217 1.375137 17 C 5.165470 4.337530 2.950552 4.924496 6.170324 18 C 6.505683 5.707598 4.320624 5.153022 6.507421 19 C 7.081587 6.507348 5.152942 4.320720 5.707694 20 C 6.489075 6.170286 4.924447 2.950645 4.337623 21 H 4.563994 5.782317 6.087105 4.824303 4.045280 22 H 2.675127 4.045286 4.824306 6.087104 5.782313 23 H 1.075671 2.132317 3.373654 7.005905 7.159267 24 H 2.129357 1.075268 2.132473 7.509905 8.086730 25 H 3.349512 2.111327 1.071283 6.307492 7.233618 26 H 7.039968 7.233628 6.307504 1.071277 2.111312 27 H 7.482614 8.086730 7.509905 2.132475 1.075268 28 H 6.210506 7.159267 7.005903 3.373654 2.132316 29 H 5.003652 3.950644 2.622761 5.877515 7.062836 30 H 7.252227 6.315892 4.946836 6.206140 7.569080 31 H 8.156702 7.569003 6.206057 4.946946 6.316008 32 H 7.245119 7.062816 5.877477 2.622891 3.950784 16 17 18 19 20 16 C 0.000000 17 C 6.489091 0.000000 18 C 7.081634 1.370072 0.000000 19 C 6.505756 2.388283 1.393263 0.000000 20 C 5.165547 2.746654 2.388289 1.370075 0.000000 21 H 2.675123 7.570112 8.522037 8.320648 7.114761 22 H 4.563991 7.114710 8.320613 8.522032 7.570132 23 H 6.210507 6.218453 7.566926 8.157209 7.547645 24 H 7.482616 4.959692 6.311074 7.252225 7.054326 25 H 7.039962 2.635148 3.944112 5.006777 5.069065 26 H 3.349498 5.069151 5.006902 3.944254 2.635274 27 H 2.129353 7.054375 7.252315 6.311189 4.959797 28 H 1.075671 7.547658 8.157256 7.567002 6.218534 29 H 7.245109 1.071281 2.099259 3.349299 3.817668 30 H 8.156749 2.122777 1.075192 2.147897 3.364834 31 H 7.252318 3.364827 2.147894 1.075192 2.122780 32 H 5.003775 3.817662 3.349293 2.099249 1.071276 21 22 23 24 25 21 H 0.000000 22 H 2.434702 0.000000 23 H 4.706578 2.435697 0.000000 24 H 6.686619 4.733306 2.460723 0.000000 25 H 7.148022 5.871325 4.235252 2.415776 0.000000 26 H 5.871312 7.148018 7.963480 8.269537 6.827041 27 H 4.733297 6.686613 8.190818 9.161981 8.269527 28 H 2.435690 4.706573 6.661698 8.190818 7.963475 29 H 8.025214 7.245818 5.996412 4.369129 1.953471 30 H 9.553316 9.231665 8.288782 6.781128 4.365565 31 H 9.231715 9.553319 9.232305 8.289725 5.999961 32 H 7.245914 8.025273 8.277884 7.992356 6.098333 26 27 28 29 30 26 H 0.000000 27 H 2.415760 0.000000 28 H 4.235236 2.460718 0.000000 29 H 6.098413 7.992388 8.277868 0.000000 30 H 6.000094 8.289823 9.232352 2.412099 0.000000 31 H 4.365724 6.781269 8.288879 4.236635 2.481526 32 H 1.953643 4.369284 5.996542 4.888467 4.236629 31 32 31 H 0.000000 32 H 2.412087 0.000000 Stoichiometry C20H12 Framework group C1[X(C20H12)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.624097 0.700693 -0.000177 2 6 -1.624069 -0.700795 -0.000165 3 6 -0.349190 -1.441779 -0.000325 4 6 0.865418 -0.721130 0.000068 5 6 0.865376 0.721157 0.000068 6 6 -0.349270 1.441733 -0.000334 7 6 2.094707 -1.414436 0.000278 8 6 3.329653 -0.668211 0.000743 9 6 3.329611 0.668395 0.000743 10 6 2.094619 1.414542 0.000282 11 6 2.103732 2.808146 -0.000048 12 6 0.918678 3.505754 -0.000627 13 6 -0.292390 2.829671 -0.000755 14 6 -0.292206 -2.829719 -0.000756 15 6 0.918907 -3.505721 -0.000642 16 6 2.103913 -2.808038 -0.000060 17 6 -2.858445 1.373266 0.000247 18 6 -4.049732 0.696558 0.000535 19 6 -4.049714 -0.696704 0.000558 20 6 -2.858411 -1.373388 0.000285 21 1 4.254636 -1.217229 0.001051 22 1 4.254559 1.217473 0.001048 23 1 3.043817 3.330935 0.000113 24 1 0.924271 4.581007 -0.000975 25 1 -1.190630 3.413461 -0.001271 26 1 -1.190393 -3.413581 -0.001281 27 1 0.924574 -4.580974 -0.001007 28 1 3.044033 -3.330763 0.000097 29 1 -2.886665 2.444175 0.000446 30 1 -4.977077 1.240681 0.000854 31 1 -4.977048 -1.240845 0.000902 32 1 -2.886623 -2.444292 0.000521 ---------------------------------------------------------- Rotational constants (GHZ): 0.5196857 0.3886706 0.2223649 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 324 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 324 basis functions 608 primitive gaussians 66 alpha electrons 66 beta electrons nuclear repulsion energy 1376.9792010402 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.24665 -11.24613 -11.24576 -11.24512 -11.24272 Alpha occ. eigenvalues -- -11.24198 -11.24089 -11.24075 -11.23388 -11.23254 Alpha occ. eigenvalues -- -11.23252 -11.23252 -11.23225 -11.23209 -11.23117 Alpha occ. eigenvalues -- -11.23114 -11.23114 -11.23051 -11.23051 -11.23047 Alpha occ. eigenvalues -- -1.20200 -1.15820 -1.14988 -1.09803 -1.07067 Alpha occ. eigenvalues -- -1.05362 -1.01315 -1.00830 -0.98410 -0.97078 Alpha occ. eigenvalues -- -0.86189 -0.85582 -0.85548 -0.84750 -0.79646 Alpha occ. eigenvalues -- -0.76247 -0.73755 -0.72893 -0.69143 -0.67726 Alpha occ. eigenvalues -- -0.65650 -0.64710 -0.63950 -0.61866 -0.60363 Alpha occ. eigenvalues -- -0.58892 -0.58809 -0.58348 -0.57141 -0.56199 Alpha occ. eigenvalues -- -0.55184 -0.53175 -0.51403 -0.51186 -0.50704 Alpha occ. eigenvalues -- -0.50502 -0.49585 -0.46327 -0.45852 -0.43109 Alpha occ. eigenvalues -- -0.39193 -0.37771 -0.33049 -0.32328 -0.28425 Alpha occ. eigenvalues -- -0.26149 Alpha virt. eigenvalues -- 0.07687 0.09871 0.12324 0.13639 0.19664 Alpha virt. eigenvalues -- 0.21902 0.23641 0.24514 0.24981 0.26072 Alpha virt. eigenvalues -- 0.27578 0.28266 0.30168 0.30329 0.32134 Alpha virt. eigenvalues -- 0.32700 0.35571 0.36193 0.37864 0.39026 Alpha virt. eigenvalues -- 0.40398 0.41369 0.42020 0.43462 0.44981 Alpha virt. eigenvalues -- 0.46333 0.47657 0.48359 0.49491 0.49574 Alpha virt. eigenvalues -- 0.49940 0.52743 0.53240 0.55177 0.57551 Alpha virt. eigenvalues -- 0.60810 0.64678 0.67624 0.69695 0.71650 Alpha virt. eigenvalues -- 0.72000 0.72667 0.73264 0.73530 0.75030 Alpha virt. eigenvalues -- 0.75103 0.75620 0.75823 0.77203 0.78232 Alpha virt. eigenvalues -- 0.78373 0.78457 0.80024 0.80059 0.80493 Alpha virt. eigenvalues -- 0.81596 0.81807 0.82732 0.83400 0.83970 Alpha virt. eigenvalues -- 0.84174 0.84405 0.84682 0.85001 0.85059 Alpha virt. eigenvalues -- 0.85152 0.85775 0.86226 0.87308 0.88146 Alpha virt. eigenvalues -- 0.88386 0.91238 0.91243 0.93194 0.94848 Alpha virt. eigenvalues -- 0.94860 0.96211 1.00799 1.00957 1.02410 Alpha virt. eigenvalues -- 1.06769 1.07639 1.08208 1.09917 1.09962 Alpha virt. eigenvalues -- 1.10596 1.11087 1.12193 1.13182 1.13348 Alpha virt. eigenvalues -- 1.14022 1.15290 1.15764 1.17501 1.19526 Alpha virt. eigenvalues -- 1.20066 1.21638 1.21720 1.22553 1.23026 Alpha virt. eigenvalues -- 1.23199 1.23450 1.24971 1.25412 1.27173 Alpha virt. eigenvalues -- 1.27784 1.30255 1.33496 1.34821 1.35590 Alpha virt. eigenvalues -- 1.39044 1.39072 1.41501 1.42684 1.43928 Alpha virt. eigenvalues -- 1.45900 1.46684 1.47563 1.49044 1.50382 Alpha virt. eigenvalues -- 1.51664 1.51855 1.51980 1.54512 1.55884 Alpha virt. eigenvalues -- 1.58563 1.62367 1.63032 1.65648 1.68227 Alpha virt. eigenvalues -- 1.68374 1.71370 1.71986 1.74284 1.75059 Alpha virt. eigenvalues -- 1.75142 1.75194 1.76764 1.77545 1.77773 Alpha virt. eigenvalues -- 1.77783 1.78485 1.78726 1.80136 1.81907 Alpha virt. eigenvalues -- 1.84044 1.85341 1.89756 1.96816 2.01581 Alpha virt. eigenvalues -- 2.02967 2.04799 2.05765 2.08197 2.08878 Alpha virt. eigenvalues -- 2.09084 2.13021 2.13194 2.15517 2.16071 Alpha virt. eigenvalues -- 2.16140 2.16532 2.22214 2.22868 2.26065 Alpha virt. eigenvalues -- 2.26209 2.27457 2.27610 2.27811 2.28145 Alpha virt. eigenvalues -- 2.30568 2.30981 2.31223 2.33385 2.34815 Alpha virt. eigenvalues -- 2.40191 2.41190 2.41764 2.45170 2.45273 Alpha virt. eigenvalues -- 2.46728 2.47070 2.49521 2.51092 2.54448 Alpha virt. eigenvalues -- 2.56132 2.56136 2.56497 2.57389 2.58911 Alpha virt. eigenvalues -- 2.61119 2.61977 2.62310 2.62587 2.64799 Alpha virt. eigenvalues -- 2.64971 2.66640 2.68531 2.70162 2.70382 Alpha virt. eigenvalues -- 2.73037 2.73473 2.74972 2.76811 2.85845 Alpha virt. eigenvalues -- 2.87801 2.89660 2.96889 2.97869 2.98288 Alpha virt. eigenvalues -- 3.00631 3.01318 3.02094 3.02767 3.04216 Alpha virt. eigenvalues -- 3.07423 3.07963 3.09162 3.10420 3.10850 Alpha virt. eigenvalues -- 3.15142 3.16378 3.20416 3.23025 3.24419 Alpha virt. eigenvalues -- 3.26710 3.28520 3.30323 3.32768 3.34696 Alpha virt. eigenvalues -- 3.39435 3.49842 3.52919 3.65516 3.77390 Alpha virt. eigenvalues -- 3.78848 3.91268 4.02449 4.50687 4.52534 Alpha virt. eigenvalues -- 4.53358 4.53699 4.54286 4.54686 4.57127 Alpha virt. eigenvalues -- 4.57680 4.59569 4.60394 4.67880 4.71926 Alpha virt. eigenvalues -- 4.77588 4.77917 4.86040 4.86455 4.92524 Alpha virt. eigenvalues -- 5.10410 5.14335 5.40989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759618 0.561148 -0.026338 -0.030892 -0.018531 0.392213 2 C 0.561148 4.759614 0.392206 -0.018531 -0.030892 -0.026337 3 C -0.026338 0.392206 4.737100 0.528405 -0.040271 -0.026138 4 C -0.030892 -0.018531 0.528405 4.814300 0.424144 -0.040272 5 C -0.018531 -0.030892 -0.040271 0.424144 4.814298 0.528407 6 C 0.392213 -0.026337 -0.026138 -0.040272 0.528407 4.737102 7 C -0.000396 0.005939 -0.039528 0.566529 -0.045747 0.004779 8 C 0.000029 -0.000156 0.006483 -0.022477 -0.035802 -0.000912 9 C -0.000156 0.000029 -0.000912 -0.035802 -0.022475 0.006483 10 C 0.005940 -0.000396 0.004778 -0.045750 0.566529 -0.039527 11 C -0.000356 0.000069 -0.000175 0.008281 -0.025556 -0.041380 12 C 0.003844 -0.000221 0.000070 -0.001421 -0.036277 -0.022700 13 C -0.060501 0.004898 -0.000443 0.008473 -0.039595 0.559336 14 C 0.004897 -0.060496 0.559334 -0.039594 0.008473 -0.000443 15 C -0.000221 0.003844 -0.022701 -0.036277 -0.001421 0.000070 16 C 0.000069 -0.000356 -0.041378 -0.025554 0.008281 -0.000175 17 C 0.537712 -0.040145 0.006990 -0.000583 0.004990 -0.055736 18 C -0.028624 -0.032183 -0.000587 0.000098 -0.000268 0.004138 19 C -0.032183 -0.028626 0.004138 -0.000268 0.000098 -0.000587 20 C -0.040144 0.537709 -0.055734 0.004990 -0.000583 0.006991 21 H 0.000000 0.000001 -0.000122 0.001226 0.000704 0.000015 22 H 0.000001 0.000000 0.000015 0.000704 0.001226 -0.000122 23 H 0.000012 0.000000 0.000002 -0.000137 0.001069 0.000580 24 H -0.000136 0.000002 0.000000 0.000017 0.000914 0.000416 25 H -0.003184 -0.000066 0.000013 -0.000151 0.001258 -0.024464 26 H -0.000066 -0.003183 -0.024463 0.001258 -0.000151 0.000013 27 H 0.000002 -0.000136 0.000416 0.000914 0.000017 0.000000 28 H 0.000000 0.000012 0.000580 0.001069 -0.000137 0.000002 29 H -0.026398 0.001745 -0.000124 0.000013 -0.000099 -0.004238 30 H 0.000752 0.000571 0.000010 0.000000 0.000002 -0.000122 31 H 0.000571 0.000752 -0.000122 0.000002 0.000000 0.000010 32 H 0.001745 -0.026398 -0.004237 -0.000099 0.000013 -0.000124 7 8 9 10 11 12 1 C -0.000396 0.000029 -0.000156 0.005940 -0.000356 0.003844 2 C 0.005939 -0.000156 0.000029 -0.000396 0.000069 -0.000221 3 C -0.039528 0.006483 -0.000912 0.004778 -0.000175 0.000070 4 C 0.566529 -0.022477 -0.035802 -0.045750 0.008281 -0.001421 5 C -0.045747 -0.035802 -0.022475 0.566529 -0.025556 -0.036277 6 C 0.004779 -0.000912 0.006483 -0.039527 -0.041380 -0.022700 7 C 4.698148 0.438192 -0.038833 -0.018223 -0.000032 0.000050 8 C 0.438192 4.942206 0.603030 -0.038834 0.004367 -0.000273 9 C -0.038833 0.603030 4.942207 0.438192 -0.060430 0.004206 10 C -0.018223 -0.038834 0.438192 4.698149 0.529726 -0.032684 11 C -0.000032 0.004367 -0.060430 0.529726 4.961845 0.538705 12 C 0.000050 -0.000273 0.004206 -0.032684 0.538705 4.902160 13 C -0.000164 0.000092 -0.000234 -0.039581 -0.040095 0.517192 14 C -0.039580 -0.000234 0.000092 -0.000164 -0.000002 0.000001 15 C -0.032686 0.004206 -0.000273 0.000050 0.000001 0.000000 16 C 0.529726 -0.060430 0.004367 -0.000032 -0.000008 0.000001 17 C -0.000005 0.000000 0.000001 -0.000060 -0.000015 0.000487 18 C 0.000001 0.000000 0.000000 -0.000001 0.000000 -0.000004 19 C -0.000001 0.000000 0.000000 0.000001 0.000000 0.000000 20 C -0.000060 0.000001 0.000000 -0.000005 0.000000 0.000000 21 H -0.032326 0.376748 -0.023694 0.001096 -0.000136 0.000002 22 H 0.001096 -0.023694 0.376748 -0.032326 -0.000573 0.000136 23 H 0.000005 0.000177 -0.000504 -0.032046 0.378328 -0.026812 24 H 0.000000 0.000002 -0.000133 0.000974 -0.025135 0.380310 25 H 0.000002 0.000000 0.000008 0.000666 0.002154 -0.029513 26 H 0.000666 0.000008 0.000000 0.000002 0.000000 0.000000 27 H 0.000974 -0.000133 0.000002 0.000000 0.000000 0.000000 28 H -0.032046 -0.000504 0.000177 0.000005 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000003 -0.000005 0.000241 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.060501 0.004897 -0.000221 0.000069 0.537712 -0.028624 2 C 0.004898 -0.060496 0.003844 -0.000356 -0.040145 -0.032183 3 C -0.000443 0.559334 -0.022701 -0.041378 0.006990 -0.000587 4 C 0.008473 -0.039594 -0.036277 -0.025554 -0.000583 0.000098 5 C -0.039595 0.008473 -0.001421 0.008281 0.004990 -0.000268 6 C 0.559336 -0.000443 0.000070 -0.000175 -0.055736 0.004138 7 C -0.000164 -0.039580 -0.032686 0.529726 -0.000005 0.000001 8 C 0.000092 -0.000234 0.004206 -0.060430 0.000000 0.000000 9 C -0.000234 0.000092 -0.000273 0.004367 0.000001 0.000000 10 C -0.039581 -0.000164 0.000050 -0.000032 -0.000060 -0.000001 11 C -0.040095 -0.000002 0.000001 -0.000008 -0.000015 0.000000 12 C 0.517192 0.000001 0.000000 0.000001 0.000487 -0.000004 13 C 4.986945 -0.000004 0.000001 -0.000002 -0.012616 0.000507 14 C -0.000004 4.986935 0.517195 -0.040095 -0.000070 -0.000012 15 C 0.000001 0.517195 4.902160 0.538706 0.000000 0.000000 16 C -0.000002 -0.040095 0.538706 4.961843 0.000000 0.000000 17 C -0.012616 -0.000070 0.000000 0.000000 4.946749 0.556988 18 C 0.000507 -0.000012 0.000000 0.000000 0.556988 4.898563 19 C -0.000012 0.000507 -0.000004 0.000000 -0.041022 0.522357 20 C -0.000070 -0.012613 0.000487 -0.000015 -0.047246 -0.041020 21 H 0.000000 -0.000003 0.000136 -0.000573 0.000000 0.000000 22 H -0.000003 0.000000 0.000002 -0.000136 0.000000 0.000000 23 H 0.002174 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.027358 0.000000 0.000000 0.000000 0.000001 0.000000 25 H 0.372413 0.000000 0.000000 0.000000 0.001250 0.000214 26 H 0.000000 0.372414 -0.029515 0.002154 -0.000004 -0.000002 27 H 0.000000 -0.027359 0.380311 -0.025135 0.000000 0.000000 28 H 0.000000 0.002174 -0.026812 0.378328 0.000000 0.000000 29 H 0.001579 0.000001 0.000000 0.000000 0.373850 -0.030917 30 H -0.000002 0.000000 0.000000 0.000000 -0.028337 0.382014 31 H 0.000000 -0.000002 0.000000 0.000000 0.002279 -0.028125 32 H 0.000001 0.001580 0.000240 -0.000005 0.000338 0.002599 19 20 21 22 23 24 1 C -0.032183 -0.040144 0.000000 0.000001 0.000012 -0.000136 2 C -0.028626 0.537709 0.000001 0.000000 0.000000 0.000002 3 C 0.004138 -0.055734 -0.000122 0.000015 0.000002 0.000000 4 C -0.000268 0.004990 0.001226 0.000704 -0.000137 0.000017 5 C 0.000098 -0.000583 0.000704 0.001226 0.001069 0.000914 6 C -0.000587 0.006991 0.000015 -0.000122 0.000580 0.000416 7 C -0.000001 -0.000060 -0.032326 0.001096 0.000005 0.000000 8 C 0.000000 0.000001 0.376748 -0.023694 0.000177 0.000002 9 C 0.000000 0.000000 -0.023694 0.376748 -0.000504 -0.000133 10 C 0.000001 -0.000005 0.001096 -0.032326 -0.032046 0.000974 11 C 0.000000 0.000000 -0.000136 -0.000573 0.378328 -0.025135 12 C 0.000000 0.000000 0.000002 0.000136 -0.026812 0.380310 13 C -0.000012 -0.000070 0.000000 -0.000003 0.002174 -0.027358 14 C 0.000507 -0.012613 -0.000003 0.000000 0.000000 0.000000 15 C -0.000004 0.000487 0.000136 0.000002 0.000000 0.000000 16 C 0.000000 -0.000015 -0.000573 -0.000136 0.000000 0.000000 17 C -0.041022 -0.047246 0.000000 0.000000 0.000000 0.000001 18 C 0.522357 -0.041020 0.000000 0.000000 0.000000 0.000000 19 C 4.898564 0.556990 0.000000 0.000000 0.000000 0.000000 20 C 0.556990 4.946743 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.465851 -0.001284 -0.000009 0.000000 22 H 0.000000 0.000000 -0.001284 0.465852 0.003344 -0.000006 23 H 0.000000 0.000000 -0.000009 0.003344 0.468057 -0.001078 24 H 0.000000 0.000000 0.000000 -0.000006 -0.001078 0.466607 25 H -0.000002 -0.000004 0.000000 0.000000 -0.000139 -0.000788 26 H 0.000214 0.001251 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000001 -0.000006 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.003344 -0.000009 0.000000 0.000000 29 H 0.002599 0.000338 0.000000 0.000000 0.000000 -0.000004 30 H -0.028124 0.002279 0.000000 0.000000 0.000000 0.000000 31 H 0.382014 -0.028337 0.000000 0.000000 0.000000 0.000000 32 H -0.030919 0.373850 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.003184 -0.000066 0.000002 0.000000 -0.026398 0.000752 2 C -0.000066 -0.003183 -0.000136 0.000012 0.001745 0.000571 3 C 0.000013 -0.024463 0.000416 0.000580 -0.000124 0.000010 4 C -0.000151 0.001258 0.000914 0.001069 0.000013 0.000000 5 C 0.001258 -0.000151 0.000017 -0.000137 -0.000099 0.000002 6 C -0.024464 0.000013 0.000000 0.000002 -0.004238 -0.000122 7 C 0.000002 0.000666 0.000974 -0.032046 0.000000 0.000000 8 C 0.000000 0.000008 -0.000133 -0.000504 0.000000 0.000000 9 C 0.000008 0.000000 0.000002 0.000177 0.000000 0.000000 10 C 0.000666 0.000002 0.000000 0.000005 -0.000003 0.000000 11 C 0.002154 0.000000 0.000000 0.000000 -0.000005 0.000000 12 C -0.029513 0.000000 0.000000 0.000000 0.000241 0.000000 13 C 0.372413 0.000000 0.000000 0.000000 0.001579 -0.000002 14 C 0.000000 0.372414 -0.027359 0.002174 0.000001 0.000000 15 C 0.000000 -0.029515 0.380311 -0.026812 0.000000 0.000000 16 C 0.000000 0.002154 -0.025135 0.378328 0.000000 0.000000 17 C 0.001250 -0.000004 0.000000 0.000000 0.373850 -0.028337 18 C 0.000214 -0.000002 0.000000 0.000000 -0.030917 0.382014 19 C -0.000002 0.000214 0.000000 0.000000 0.002599 -0.028124 20 C -0.000004 0.001251 0.000001 0.000000 0.000338 0.002279 21 H 0.000000 0.000000 -0.000006 0.003344 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 23 H -0.000139 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000788 0.000000 0.000000 0.000000 -0.000004 0.000000 25 H 0.465650 0.000000 0.000000 0.000000 0.002691 -0.000004 26 H 0.000000 0.465651 -0.000788 -0.000139 0.000000 0.000000 27 H 0.000000 -0.000788 0.466607 -0.001078 0.000000 0.000000 28 H 0.000000 -0.000139 -0.001078 0.468057 0.000000 0.000000 29 H 0.002691 0.000000 0.000000 0.000000 0.467916 -0.001182 30 H -0.000004 0.000000 0.000000 0.000000 -0.001182 0.468488 31 H 0.000000 -0.000004 0.000000 0.000000 -0.000134 -0.001105 32 H 0.000000 0.002691 -0.000004 0.000000 0.000013 -0.000134 31 32 1 C 0.000571 0.001745 2 C 0.000752 -0.026398 3 C -0.000122 -0.004237 4 C 0.000002 -0.000099 5 C 0.000000 0.000013 6 C 0.000010 -0.000124 7 C 0.000000 -0.000003 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 C 0.000000 0.000001 14 C -0.000002 0.001580 15 C 0.000000 0.000240 16 C 0.000000 -0.000005 17 C 0.002279 0.000338 18 C -0.028125 0.002599 19 C 0.382014 -0.030919 20 C -0.028337 0.373850 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000004 0.002691 27 H 0.000000 -0.000004 28 H 0.000000 0.000000 29 H -0.000134 0.000013 30 H -0.001105 -0.000134 31 H 0.468488 -0.001182 32 H -0.001182 0.467917 Total atomic charges: 1 1 C -0.000426 2 C -0.000414 3 C 0.042732 4 C -0.062614 5 C -0.062616 6 C 0.042721 7 C 0.033524 8 C -0.192089 9 C -0.192092 10 C 0.033525 11 C -0.229579 12 C -0.197498 13 C -0.232932 14 C -0.232933 15 C -0.197495 16 C -0.229581 17 C -0.205798 18 C -0.205737 19 C -0.205734 20 C -0.205800 21 H 0.209031 22 H 0.209031 23 H 0.206981 24 H 0.205396 25 H 0.211997 26 H 0.211994 27 H 0.205397 28 H 0.206981 29 H 0.212120 30 H 0.204895 31 H 0.204895 32 H 0.212117 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000426 2 C -0.000414 3 C 0.042732 4 C -0.062614 5 C -0.062616 6 C 0.042721 7 C 0.033524 8 C 0.016943 9 C 0.016939 10 C 0.033525 11 C -0.022598 12 C 0.007898 13 C -0.020935 14 C -0.020939 15 C 0.007901 16 C -0.022600 17 C 0.006322 18 C -0.000842 19 C -0.000839 20 C 0.006316 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4704.5405 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0736 Y= 0.0000 Z= 0.0002 Tot= 0.0736 Quadrupole moment (Debye-Ang): XX= -97.5968 YY= -97.8680 ZZ= -123.7583 XY= -0.0002 XZ= 0.0008 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -3.4781 YYY= -0.0004 ZZZ= 0.0003 XYY= -0.1040 XXY= 0.0000 XXZ= 0.0323 XZZ= 0.1737 YZZ= 0.0001 YYZ= -0.0201 XYZ= 0.0005 Hexadecapole moment (Debye-Ang**3): XXXX= -3248.8874 YYYY= -2479.4625 ZZZZ= -133.6258 XXXY= -0.0013 XXXZ= -0.0282 YYYX= -0.0013 YYYZ= 0.0015 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -951.6115 XXZZ= -706.1054 YYZZ= -542.7832 XXYZ= -0.0015 YYXZ= 0.0042 ZZXY= -0.0002 N-N= 1.376979201040D+03 E-N=-4.534050589204D+03 KE= 7.637568667759D+02 1\1\GINC-SHIVA\FOpt\RHF\6-31G(d)\C20H12\GLASER\15-Aug-1900\0\\# RHF/6- 31G* OPT\\benzo[e]pyrene\\0,1\C,-1.6240974189,0.7006930146,-0.00017664 19\C,-1.6240685818,-0.7007951658,-0.0001650358\C,-0.3491903068,-1.4417 790501,-0.000324765\C,0.865417872,-0.7211303368,0.0000680963\C,0.86537 60519,0.7211565441,0.0000677585\C,-0.349269634,1.4417328335,-0.0003339 035\C,2.0947069217,-1.4144363052,0.0002778744\C,3.3296526817,-0.668211 0605,0.0007433114\C,3.3296108139,0.6683949225,0.0007426938\C,2.0946188 844,1.414542376,0.0002815115\C,2.1037317458,2.8081462353,-0.0000480569 \C,0.9186782658,3.5057538011,-0.000626957\C,-0.2923895005,2.8296712174 ,-0.0007550919\C,-0.292205892,-2.8297191876,-0.0007555312\C,0.91890708 44,-3.5057213018,-0.0006419613\C,2.1039132379,-2.8080377971,-0.0000600 92\C,-2.858444844,1.3732657309,0.0002465436\C,-4.0497317552,0.69655841 25,0.0005349257\C,-4.0497140681,-0.6967041685,0.0005581492\C,-2.858410 645,-1.3733882808,0.0002845054\H,4.2546363126,-1.2172293327,0.00105069 48\H,4.2545591867,1.2174726011,0.0010484299\H,3.0438170861,3.330934513 ,0.0001126056\H,0.9242714419,4.5810070365,-0.0009752285\H,-1.190630291 8,3.4134605888,-0.0012713929\H,-1.1903930694,-3.4135805978,-0.00128123 78\H,0.9245741852,-4.5809743607,-0.00100682\H,3.0440332888,-3.33076349 41,0.0000966418\H,-2.8866648189,2.4441751369,0.0004455982\H,-4.9770770 964,1.2406809364,0.0008536248\H,-4.9770484662,-1.2408453854,0.00090196 75\H,-2.886623238,-2.4442922444,0.0005211171\\Version=SGI-G94RevC.3\HF =-764.420594\RMSD=7.837e-09\RMSF=3.076e-05\Dipole=-0.0289663,0.0000018 ,0.0000835\PG=C01 [X(C20H12)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 12 hours 31 minutes 52.8 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 94