Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632850/Gau-11138.inp" -scrdir="/scratch/webmo-13362/632850/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11139. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Con nectivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C14H14O2 R,R-hydrobenzoin (PCM=chloroform) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.55212 B2 1.51667 B3 1.39583 B4 1.3919 B5 1.39154 B6 1.392 B7 1.39086 B8 1.08513 B9 1.08361 B10 1.08347 B11 1.08369 B12 1.08245 B13 1.43086 B14 0.96446 B15 1.0946 B16 1.52398 B17 1.39714 B18 1.39038 B19 1.39263 B20 1.39075 B21 1.3929 B22 1.08222 B23 1.08383 B24 1.08352 B25 1.08375 B26 1.08547 B27 1.41943 B28 0.96741 B29 1.0921 A1 113.14224 A2 122.03608 A3 120.5292 A4 120.30529 A5 119.57388 A6 120.01029 A7 119.54203 A8 120.15024 A9 120.22013 A10 119.66885 A11 119.77295 A12 105.02583 A13 109.08612 A14 107.43249 A15 111.81579 A16 119.24992 A17 120.90244 A18 120.03132 A19 119.46211 A20 120.33152 A21 119.62149 A22 120.03518 A23 120.23859 A24 119.82977 A25 119.74289 A26 110.17554 A27 107.16459 A28 107.27607 D1 86.74788 D2 -178.97753 D3 0.13133 D4 -0.3248 D5 0.03709 D6 -179.22731 D7 -179.39973 D8 -179.96086 D9 -179.99401 D10 -179.45412 D11 123.61802 D12 -174.8196 D13 -119.54391 D14 56.38198 D15 -75.12699 D16 179.36055 D17 0.21895 D18 0.24479 D19 -0.24086 D20 179.00794 D21 179.5386 D22 179.77154 D23 179.70534 D24 178.75974 D25 -176.91581 D26 -42.35083 D27 -61.97665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5521 estimate D2E/DX2 ! ! R2 R(1,17) 1.524 estimate D2E/DX2 ! ! R3 R(1,28) 1.4194 estimate D2E/DX2 ! ! R4 R(1,30) 1.0921 estimate D2E/DX2 ! ! R5 R(2,3) 1.5167 estimate D2E/DX2 ! ! R6 R(2,14) 1.4309 estimate D2E/DX2 ! ! R7 R(2,16) 1.0946 estimate D2E/DX2 ! ! R8 R(3,4) 1.3958 estimate D2E/DX2 ! ! R9 R(3,8) 1.3966 estimate D2E/DX2 ! ! R10 R(4,5) 1.3919 estimate D2E/DX2 ! ! R11 R(4,13) 1.0824 estimate D2E/DX2 ! ! R12 R(5,6) 1.3915 estimate D2E/DX2 ! ! R13 R(5,12) 1.0837 estimate D2E/DX2 ! ! R14 R(6,7) 1.392 estimate D2E/DX2 ! ! R15 R(6,11) 1.0835 estimate D2E/DX2 ! ! R16 R(7,8) 1.3909 estimate D2E/DX2 ! ! R17 R(7,10) 1.0836 estimate D2E/DX2 ! ! R18 R(8,9) 1.0851 estimate D2E/DX2 ! ! R19 R(14,15) 0.9645 estimate D2E/DX2 ! ! R20 R(17,18) 1.3971 estimate D2E/DX2 ! ! R21 R(17,22) 1.3931 estimate D2E/DX2 ! ! R22 R(18,19) 1.3904 estimate D2E/DX2 ! ! R23 R(18,27) 1.0855 estimate D2E/DX2 ! ! R24 R(19,20) 1.3926 estimate D2E/DX2 ! ! R25 R(19,26) 1.0838 estimate D2E/DX2 ! ! R26 R(20,21) 1.3907 estimate D2E/DX2 ! ! R27 R(20,25) 1.0835 estimate D2E/DX2 ! ! R28 R(21,22) 1.3929 estimate D2E/DX2 ! ! R29 R(21,24) 1.0838 estimate D2E/DX2 ! ! R30 R(22,23) 1.0822 estimate D2E/DX2 ! ! R31 R(28,29) 0.9674 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.8158 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.1755 estimate D2E/DX2 ! ! A3 A(2,1,30) 107.2761 estimate D2E/DX2 ! ! A4 A(17,1,28) 113.1186 estimate D2E/DX2 ! ! A5 A(17,1,30) 108.1023 estimate D2E/DX2 ! ! A6 A(28,1,30) 105.9919 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.1422 estimate D2E/DX2 ! ! A8 A(1,2,14) 105.0258 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.4325 estimate D2E/DX2 ! ! A10 A(3,2,14) 112.9423 estimate D2E/DX2 ! ! A11 A(3,2,16) 108.3516 estimate D2E/DX2 ! ! A12 A(14,2,16) 109.7758 estimate D2E/DX2 ! ! A13 A(2,3,4) 122.0361 estimate D2E/DX2 ! ! A14 A(2,3,8) 119.2255 estimate D2E/DX2 ! ! A15 A(4,3,8) 118.735 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.5292 estimate D2E/DX2 ! ! A17 A(3,4,13) 119.773 estimate D2E/DX2 ! ! A18 A(5,4,13) 119.6975 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.3053 estimate D2E/DX2 ! ! A20 A(4,5,12) 119.6689 estimate D2E/DX2 ! ! A21 A(6,5,12) 120.0257 estimate D2E/DX2 ! ! A22 A(5,6,7) 119.5739 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.2201 estimate D2E/DX2 ! ! A24 A(7,6,11) 120.205 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0103 estimate D2E/DX2 ! ! A26 A(6,7,10) 120.1502 estimate D2E/DX2 ! ! A27 A(8,7,10) 119.8371 estimate D2E/DX2 ! ! A28 A(3,8,7) 120.8433 estimate D2E/DX2 ! ! A29 A(3,8,9) 119.6139 estimate D2E/DX2 ! ! A30 A(7,8,9) 119.542 estimate D2E/DX2 ! ! A31 A(2,14,15) 109.0861 estimate D2E/DX2 ! ! A32 A(1,17,18) 119.2499 estimate D2E/DX2 ! ! A33 A(1,17,22) 122.1076 estimate D2E/DX2 ! ! A34 A(18,17,22) 118.6424 estimate D2E/DX2 ! ! A35 A(17,18,19) 120.9024 estimate D2E/DX2 ! ! A36 A(17,18,27) 119.7429 estimate D2E/DX2 ! ! A37 A(19,18,27) 119.3523 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.0313 estimate D2E/DX2 ! ! A39 A(18,19,26) 119.8298 estimate D2E/DX2 ! ! A40 A(20,19,26) 120.1369 estimate D2E/DX2 ! ! A41 A(19,20,21) 119.4621 estimate D2E/DX2 ! ! A42 A(19,20,25) 120.2386 estimate D2E/DX2 ! ! A43 A(21,20,25) 120.2976 estimate D2E/DX2 ! ! A44 A(20,21,22) 120.3315 estimate D2E/DX2 ! ! A45 A(20,21,24) 120.0352 estimate D2E/DX2 ! ! A46 A(22,21,24) 119.6329 estimate D2E/DX2 ! ! A47 A(17,22,21) 120.6262 estimate D2E/DX2 ! ! A48 A(17,22,23) 119.7479 estimate D2E/DX2 ! ! A49 A(21,22,23) 119.6215 estimate D2E/DX2 ! ! A50 A(1,28,29) 107.1646 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 56.382 estimate D2E/DX2 ! ! D2 D(17,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,16) -63.1619 estimate D2E/DX2 ! ! D4 D(28,1,2,3) -176.9158 estimate D2E/DX2 ! ! D5 D(28,1,2,14) -53.2978 estimate D2E/DX2 ! ! D6 D(28,1,2,16) 63.5403 estimate D2E/DX2 ! ! D7 D(30,1,2,3) -61.9766 estimate D2E/DX2 ! ! D8 D(30,1,2,14) 61.6414 estimate D2E/DX2 ! ! D9 D(30,1,2,16) 178.4794 estimate D2E/DX2 ! ! D10 D(2,1,17,18) -75.127 estimate D2E/DX2 ! ! D11 D(2,1,17,22) 104.9113 estimate D2E/DX2 ! ! D12 D(28,1,17,18) 159.785 estimate D2E/DX2 ! ! D13 D(28,1,17,22) -20.1768 estimate D2E/DX2 ! ! D14 D(30,1,17,18) 42.7384 estimate D2E/DX2 ! ! D15 D(30,1,17,22) -137.2233 estimate D2E/DX2 ! ! D16 D(2,1,28,29) -42.3508 estimate D2E/DX2 ! ! D17 D(17,1,28,29) 83.6189 estimate D2E/DX2 ! ! D18 D(30,1,28,29) -158.1 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 86.7479 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -92.5715 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -32.4007 estimate D2E/DX2 ! ! D22 D(14,2,3,8) 148.2799 estimate D2E/DX2 ! ! D23 D(16,2,3,4) -154.2374 estimate D2E/DX2 ! ! D24 D(16,2,3,8) 26.4432 estimate D2E/DX2 ! ! D25 D(1,2,14,15) -174.8196 estimate D2E/DX2 ! ! D26 D(3,2,14,15) -51.074 estimate D2E/DX2 ! ! D27 D(16,2,14,15) 69.9575 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -178.9775 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 1.2233 estimate D2E/DX2 ! ! D30 D(8,3,4,5) 0.3451 estimate D2E/DX2 ! ! D31 D(8,3,4,13) -179.4541 estimate D2E/DX2 ! ! D32 D(2,3,8,7) 178.7063 estimate D2E/DX2 ! ! D33 D(2,3,8,9) -1.6176 estimate D2E/DX2 ! ! D34 D(4,3,8,7) -0.6357 estimate D2E/DX2 ! ! D35 D(4,3,8,9) 179.0404 estimate D2E/DX2 ! ! D36 D(3,4,5,6) 0.1313 estimate D2E/DX2 ! ! D37 D(3,4,5,12) -179.994 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 179.9307 estimate D2E/DX2 ! ! D39 D(13,4,5,12) -0.1947 estimate D2E/DX2 ! ! D40 D(4,5,6,7) -0.3248 estimate D2E/DX2 ! ! D41 D(4,5,6,11) -179.9609 estimate D2E/DX2 ! ! D42 D(12,5,6,7) 179.801 estimate D2E/DX2 ! ! D43 D(12,5,6,11) 0.1649 estimate D2E/DX2 ! ! D44 D(5,6,7,8) 0.0371 estimate D2E/DX2 ! ! D45 D(5,6,7,10) -179.3997 estimate D2E/DX2 ! ! D46 D(11,6,7,8) 179.6732 estimate D2E/DX2 ! ! D47 D(11,6,7,10) 0.2364 estimate D2E/DX2 ! ! D48 D(6,7,8,3) 0.449 estimate D2E/DX2 ! ! D49 D(6,7,8,9) -179.2273 estimate D2E/DX2 ! ! D50 D(10,7,8,3) 179.8876 estimate D2E/DX2 ! ! D51 D(10,7,8,9) 0.2113 estimate D2E/DX2 ! ! D52 D(1,17,18,19) 179.3606 estimate D2E/DX2 ! ! D53 D(1,17,18,27) -1.2033 estimate D2E/DX2 ! ! D54 D(22,17,18,19) -0.6764 estimate D2E/DX2 ! ! D55 D(22,17,18,27) 178.7597 estimate D2E/DX2 ! ! D56 D(1,17,22,21) -179.3589 estimate D2E/DX2 ! ! D57 D(1,17,22,23) 1.4063 estimate D2E/DX2 ! ! D58 D(18,17,22,21) 0.6791 estimate D2E/DX2 ! ! D59 D(18,17,22,23) -178.5557 estimate D2E/DX2 ! ! D60 D(17,18,19,20) 0.219 estimate D2E/DX2 ! ! D61 D(17,18,19,26) 179.7053 estimate D2E/DX2 ! ! D62 D(27,18,19,20) -179.2193 estimate D2E/DX2 ! ! D63 D(27,18,19,26) 0.267 estimate D2E/DX2 ! ! D64 D(18,19,20,21) 0.2448 estimate D2E/DX2 ! ! D65 D(18,19,20,25) 179.7715 estimate D2E/DX2 ! ! D66 D(26,19,20,21) -179.24 estimate D2E/DX2 ! ! D67 D(26,19,20,25) 0.2867 estimate D2E/DX2 ! ! D68 D(19,20,21,22) -0.2409 estimate D2E/DX2 ! ! D69 D(19,20,21,24) 179.5386 estimate D2E/DX2 ! ! D70 D(25,20,21,22) -179.7673 estimate D2E/DX2 ! ! D71 D(25,20,21,24) 0.0121 estimate D2E/DX2 ! ! D72 D(20,21,22,17) -0.2279 estimate D2E/DX2 ! ! D73 D(20,21,22,23) 179.0079 estimate D2E/DX2 ! ! D74 D(24,21,22,17) 179.9918 estimate D2E/DX2 ! ! D75 D(24,21,22,23) -0.7724 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 166 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.552116 3 6 0 1.394623 0.000000 2.148189 4 6 0 2.101845 1.181357 2.377461 5 6 0 3.388729 1.143701 2.906508 6 6 0 3.987347 -0.075023 3.211053 7 6 0 3.288231 -1.258180 2.989633 8 6 0 2.000150 -1.217594 2.466465 9 1 0 1.457320 -2.143846 2.308685 10 1 0 3.741693 -2.211911 3.232502 11 1 0 4.988894 -0.102698 3.623409 12 1 0 3.925098 2.069413 3.078976 13 1 0 1.645198 2.134889 2.145213 14 8 0 -0.765115 1.150806 1.923074 15 1 0 -0.734927 1.254041 2.881519 16 1 0 -0.514947 -0.908541 1.880039 17 6 0 0.783332 -1.178206 -0.566349 18 6 0 2.179716 -1.150522 -0.529564 19 6 0 2.928264 -2.212525 -1.024512 20 6 0 2.287719 -3.321954 -1.570665 21 6 0 0.898221 -3.353965 -1.620213 22 6 0 0.151897 -2.287971 -1.123400 23 1 0 -0.928297 -2.317798 -1.182401 24 1 0 0.390279 -4.209470 -2.050086 25 1 0 2.867817 -4.149823 -1.960707 26 1 0 4.010710 -2.170674 -0.991611 27 1 0 2.690529 -0.285738 -0.117913 28 8 0 -1.330402 0.071684 -0.489557 29 1 0 -1.866758 -0.523006 0.053165 30 1 0 0.489956 0.920567 -0.324329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552116 0.000000 3 C 2.561189 1.516666 0.000000 4 C 3.386100 2.548441 1.395827 0.000000 5 C 4.608614 3.824384 2.420653 1.391898 0.000000 6 C 5.120101 4.319333 2.803129 2.414226 1.391538 7 C 4.618807 3.802884 2.424210 2.780936 2.405419 8 C 3.400968 2.513795 1.396602 2.402754 2.774438 9 H 3.471294 2.700417 2.150760 3.387790 3.859495 10 H 5.416815 4.660098 3.402502 3.864513 3.389835 11 H 6.166742 5.402765 3.886594 3.396504 2.151275 12 H 5.400829 4.692564 3.398844 2.145930 1.083688 13 H 3.444759 2.759744 2.149546 1.082446 2.145210 14 O 2.368115 1.430861 2.457539 2.902905 4.268679 15 H 3.227366 1.969784 2.577862 2.882122 4.125208 16 H 2.150619 1.094601 2.131621 3.385661 4.528137 17 C 1.523985 2.547484 3.021682 3.996502 4.923421 18 C 2.520972 3.226183 3.018349 3.727534 4.304853 19 C 3.810462 4.484307 4.160931 4.875943 5.189334 20 C 4.328513 5.101059 5.065854 5.991833 6.418674 21 C 3.831575 4.703143 5.069156 6.164353 6.850024 22 C 2.553412 3.523673 4.181205 5.300430 6.204322 23 H 2.762607 3.702905 4.675572 5.839388 6.880252 24 H 4.698384 5.554081 6.029416 7.182872 7.887647 25 H 5.412003 6.146977 6.022819 6.915771 7.209890 26 H 4.667003 5.221893 4.627535 5.121574 5.154344 27 H 2.708227 3.179558 2.626069 2.953948 3.417294 28 O 1.419427 2.437937 3.793231 4.607763 5.912079 29 H 1.939367 2.450546 3.911427 4.904795 6.208029 30 H 1.092103 2.146752 2.789123 3.156875 4.346376 6 7 8 9 10 6 C 0.000000 7 C 1.391995 0.000000 8 C 2.410152 1.390865 0.000000 9 H 3.390478 2.144838 1.085128 0.000000 10 H 2.151069 1.083613 2.146730 2.465042 0.000000 11 H 1.083466 2.151527 3.393244 4.285651 2.481351 12 H 2.149401 3.389167 3.858109 4.943160 4.287999 13 H 3.391959 3.863355 3.386493 4.285976 4.946934 14 O 5.074194 4.834291 3.681206 3.992824 5.773541 15 H 4.916795 4.744337 3.709702 4.084081 5.672401 16 H 4.768334 3.977136 2.600985 2.366338 4.652624 17 C 5.074593 4.350393 3.268051 3.106854 4.924602 18 C 4.291438 3.691224 3.002154 3.092605 4.209448 19 C 4.861130 4.141703 3.746759 3.643981 4.334032 20 C 6.024627 5.104558 4.561738 4.138461 5.139713 21 C 6.605701 5.599566 4.741230 4.148881 5.739203 22 C 6.196394 5.273907 4.177185 3.674794 5.645024 23 H 6.963910 6.025592 4.806295 4.231915 6.427393 24 H 7.596851 6.519740 5.651747 4.940067 6.567187 25 H 6.678656 5.748409 5.380582 4.923531 5.611468 26 H 4.696241 4.147881 4.112056 4.172826 4.232871 27 H 3.578848 3.310548 2.832664 3.295717 4.005043 28 O 6.480316 5.933386 4.636041 4.528811 6.692882 29 H 6.666595 5.978062 4.610796 4.331742 6.664480 30 H 5.071674 4.853825 3.826349 4.154418 5.747804 11 12 13 14 15 11 H 0.000000 12 H 2.479140 0.000000 13 H 4.286276 2.464578 0.000000 14 O 6.129522 4.917118 2.612924 0.000000 15 H 5.929019 4.734939 2.642543 0.964462 0.000000 16 H 5.829322 5.479020 3.741525 2.074932 2.393348 17 C 6.033037 5.805696 4.367147 3.744223 4.484276 18 C 5.122167 5.141585 4.270136 4.470298 5.090437 19 C 5.504610 6.013924 5.531131 5.800112 6.379116 20 C 6.681195 7.305273 6.633078 6.444500 7.063856 21 C 7.402696 7.788285 6.698053 5.967790 6.645786 22 C 7.120685 7.133288 5.698725 4.684773 5.419565 23 H 7.938238 7.807841 6.125545 4.658520 5.413952 24 H 8.378627 8.844580 7.708842 6.771520 7.445587 25 H 7.215299 8.074350 7.605983 7.508569 8.101152 26 H 5.150900 5.878379 5.828652 6.506621 7.017897 27 H 4.394710 4.158244 3.474750 4.262717 4.806377 28 O 7.541910 6.659251 4.478060 2.702747 3.621700 29 H 7.741012 7.030061 4.875951 2.740770 3.526829 30 H 6.072244 4.970164 2.984593 2.584382 3.448043 16 17 18 19 20 16 H 0.000000 17 C 2.782636 0.000000 18 C 3.622975 1.397143 0.000000 19 C 4.689615 2.424966 1.390377 0.000000 20 C 5.058345 2.804904 2.410534 1.392629 0.000000 21 C 4.497655 2.420280 2.772527 2.403918 1.390749 22 C 3.371669 1.393053 2.399684 2.779152 2.414726 23 H 3.396380 2.146594 3.383559 3.861227 3.391435 24 H 5.211665 3.397724 3.856325 3.388357 2.148908 25 H 6.058080 3.888421 3.393738 2.152496 1.083519 26 H 5.506444 3.403206 2.146331 1.083754 2.151616 27 H 3.828155 2.152903 1.085466 2.142649 3.389890 28 O 2.690872 2.456826 3.717031 4.862101 5.077044 29 H 2.305102 2.799296 4.136097 5.196931 5.265986 30 H 3.035573 2.132954 2.680825 4.031361 4.773290 21 22 23 24 25 21 C 0.000000 22 C 1.392898 0.000000 23 H 2.145108 1.082215 0.000000 24 H 1.083829 2.146562 2.463725 0.000000 25 H 2.151426 3.397616 4.286322 2.479868 0.000000 26 H 3.388644 3.862844 4.944880 4.287725 2.482414 27 H 3.857886 3.385940 4.284659 4.941672 4.284679 28 O 4.240308 2.857786 2.520188 4.870757 6.132736 29 H 4.296467 2.928203 2.372469 4.807067 6.294893 30 H 4.485267 3.323781 3.637958 5.413452 5.834451 26 27 28 29 30 26 H 0.000000 27 H 2.461546 0.000000 28 O 5.814440 4.053857 0.000000 29 H 6.192818 4.566664 0.967409 0.000000 30 H 4.732521 2.517996 2.015343 2.789355 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664407 1.565899 -0.471517 2 6 0 0.554235 1.578167 0.489642 3 6 0 1.460150 0.373815 0.318976 4 6 0 2.492842 0.351217 -0.619837 5 6 0 3.292202 -0.779028 -0.764584 6 6 0 3.068722 -1.902926 0.024901 7 6 0 2.043778 -1.888191 0.966668 8 6 0 1.250223 -0.755402 1.113518 9 1 0 0.461458 -0.747631 1.858696 10 1 0 1.867748 -2.754678 1.593109 11 1 0 3.692194 -2.781747 -0.088487 12 1 0 4.090183 -0.781350 -1.497796 13 1 0 2.676105 1.220451 -1.238332 14 8 0 1.219551 2.817903 0.229308 15 1 0 2.036659 2.850753 0.740621 16 1 0 0.165027 1.574431 1.512703 17 6 0 -1.492040 0.295171 -0.320513 18 6 0 -1.009918 -0.901333 -0.857116 19 6 0 -1.730384 -2.083433 -0.727819 20 6 0 -2.952543 -2.085301 -0.060183 21 6 0 -3.444833 -0.897024 0.468808 22 6 0 -2.720075 0.285151 0.337078 23 1 0 -3.121501 1.206292 0.739007 24 1 0 -4.398513 -0.886393 0.983656 25 1 0 -3.518553 -3.003857 0.039324 26 1 0 -1.342325 -3.000740 -1.154996 27 1 0 -0.064692 -0.909973 -1.390698 28 8 0 -1.428262 2.751141 -0.308718 29 1 0 -1.488007 2.924066 0.641233 30 1 0 -0.273805 1.597323 -1.490895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375729 0.4734954 0.3203068 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1719607160 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14454075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.71D-14 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 1373 240. Iteration 1 A^-1*A deviation from unit magnitude is 1.71D-14 for 335. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 1708 151. Error on total polarization charges = 0.01545 SCF Done: E(RB3LYP) = -692.566344475 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13559 -19.13423 -10.24097 -10.23665 -10.18916 Alpha occ. eigenvalues -- -10.18403 -10.18122 -10.18073 -10.18036 -10.18022 Alpha occ. eigenvalues -- -10.17989 -10.17669 -10.17612 -10.17586 -10.17540 Alpha occ. eigenvalues -- -10.17495 -1.04952 -1.02619 -0.87199 -0.86307 Alpha occ. eigenvalues -- -0.79548 -0.76258 -0.75682 -0.75162 -0.71686 Alpha occ. eigenvalues -- -0.65204 -0.61750 -0.61239 -0.60509 -0.58870 Alpha occ. eigenvalues -- -0.54411 -0.53191 -0.51400 -0.49795 -0.48346 Alpha occ. eigenvalues -- -0.46738 -0.45766 -0.45377 -0.44254 -0.43262 Alpha occ. eigenvalues -- -0.42968 -0.42567 -0.41335 -0.39363 -0.38207 Alpha occ. eigenvalues -- -0.37204 -0.36705 -0.35825 -0.35261 -0.34766 Alpha occ. eigenvalues -- -0.33360 -0.30179 -0.29526 -0.27143 -0.25909 Alpha occ. eigenvalues -- -0.25660 -0.24906 Alpha virt. eigenvalues -- -0.02919 -0.02682 -0.01976 -0.01277 -0.00256 Alpha virt. eigenvalues -- 0.00725 0.00944 0.01957 0.02567 0.03098 Alpha virt. eigenvalues -- 0.03525 0.04283 0.04507 0.05213 0.05843 Alpha virt. eigenvalues -- 0.06220 0.07177 0.07266 0.07910 0.08201 Alpha virt. eigenvalues -- 0.08839 0.08864 0.10290 0.10865 0.11224 Alpha virt. eigenvalues -- 0.11464 0.11661 0.12056 0.12444 0.12740 Alpha virt. eigenvalues -- 0.13141 0.14001 0.14530 0.14854 0.15136 Alpha virt. eigenvalues -- 0.15289 0.15490 0.15729 0.16187 0.16630 Alpha virt. eigenvalues -- 0.16985 0.17703 0.17882 0.18489 0.18637 Alpha virt. eigenvalues -- 0.18869 0.19509 0.20054 0.20274 0.20424 Alpha virt. eigenvalues -- 0.20520 0.20907 0.21199 0.21652 0.21826 Alpha virt. eigenvalues -- 0.22213 0.22373 0.22420 0.22566 0.23069 Alpha virt. eigenvalues -- 0.23286 0.23687 0.24210 0.24713 0.24762 Alpha virt. eigenvalues -- 0.24986 0.25746 0.26293 0.26463 0.27142 Alpha virt. eigenvalues -- 0.27377 0.27841 0.28315 0.28425 0.28811 Alpha virt. eigenvalues -- 0.29110 0.29490 0.30408 0.31151 0.31682 Alpha virt. eigenvalues -- 0.32227 0.32450 0.33166 0.33535 0.33873 Alpha virt. eigenvalues -- 0.34225 0.34773 0.35415 0.35548 0.35976 Alpha virt. eigenvalues -- 0.37179 0.37727 0.38898 0.40489 0.41566 Alpha virt. eigenvalues -- 0.42561 0.44991 0.45802 0.46892 0.49083 Alpha virt. eigenvalues -- 0.49868 0.49954 0.50368 0.50682 0.51321 Alpha virt. eigenvalues -- 0.51594 0.52675 0.52820 0.53247 0.53482 Alpha virt. eigenvalues -- 0.54248 0.54732 0.55454 0.55923 0.56859 Alpha virt. eigenvalues -- 0.57266 0.57664 0.58348 0.59161 0.59539 Alpha virt. eigenvalues -- 0.59631 0.61267 0.61742 0.62325 0.63215 Alpha virt. eigenvalues -- 0.63379 0.64043 0.64407 0.64648 0.64697 Alpha virt. eigenvalues -- 0.65654 0.66026 0.66271 0.67099 0.67660 Alpha virt. eigenvalues -- 0.67885 0.68702 0.69396 0.70436 0.70717 Alpha virt. eigenvalues -- 0.70821 0.71235 0.72327 0.72552 0.73800 Alpha virt. eigenvalues -- 0.73838 0.74439 0.75558 0.76694 0.77152 Alpha virt. eigenvalues -- 0.77872 0.78324 0.78920 0.79407 0.80238 Alpha virt. eigenvalues -- 0.80398 0.80935 0.81330 0.81872 0.82816 Alpha virt. eigenvalues -- 0.83029 0.83578 0.83992 0.84830 0.85102 Alpha virt. eigenvalues -- 0.85949 0.87278 0.88048 0.88982 0.89639 Alpha virt. eigenvalues -- 0.90200 0.92368 0.92890 0.93862 0.95206 Alpha virt. eigenvalues -- 0.96953 0.98138 1.00305 1.03097 1.03502 Alpha virt. eigenvalues -- 1.05013 1.05376 1.07431 1.08466 1.09316 Alpha virt. eigenvalues -- 1.11296 1.12835 1.13935 1.14176 1.15842 Alpha virt. eigenvalues -- 1.16178 1.18058 1.18570 1.19661 1.19936 Alpha virt. eigenvalues -- 1.20154 1.21147 1.22191 1.23190 1.24128 Alpha virt. eigenvalues -- 1.24979 1.26546 1.27847 1.28525 1.28760 Alpha virt. eigenvalues -- 1.30089 1.31197 1.31570 1.32785 1.32938 Alpha virt. eigenvalues -- 1.33738 1.34489 1.35260 1.35430 1.36256 Alpha virt. eigenvalues -- 1.37221 1.37328 1.37626 1.39218 1.39588 Alpha virt. eigenvalues -- 1.41144 1.41507 1.43902 1.46660 1.46886 Alpha virt. eigenvalues -- 1.48853 1.49466 1.50057 1.52258 1.54034 Alpha virt. eigenvalues -- 1.54235 1.54960 1.56156 1.56730 1.57153 Alpha virt. eigenvalues -- 1.57593 1.58828 1.59397 1.60986 1.63208 Alpha virt. eigenvalues -- 1.63937 1.64598 1.66225 1.67906 1.69097 Alpha virt. eigenvalues -- 1.69574 1.71379 1.73618 1.74966 1.75848 Alpha virt. eigenvalues -- 1.78197 1.80588 1.81075 1.81887 1.83573 Alpha virt. eigenvalues -- 1.85651 1.86783 1.92282 1.93533 1.95013 Alpha virt. eigenvalues -- 1.98262 1.98855 2.01394 2.01767 2.02420 Alpha virt. eigenvalues -- 2.09389 2.10815 2.11980 2.12651 2.14588 Alpha virt. eigenvalues -- 2.18217 2.19149 2.21708 2.24464 2.24811 Alpha virt. eigenvalues -- 2.26423 2.32406 2.33609 2.34629 2.35040 Alpha virt. eigenvalues -- 2.36266 2.37392 2.38551 2.42320 2.45643 Alpha virt. eigenvalues -- 2.47381 2.52263 2.53852 2.60255 2.60934 Alpha virt. eigenvalues -- 2.61413 2.66096 2.66508 2.66858 2.67198 Alpha virt. eigenvalues -- 2.69293 2.69748 2.71022 2.71843 2.74914 Alpha virt. eigenvalues -- 2.75862 2.77141 2.77482 2.77928 2.79391 Alpha virt. eigenvalues -- 2.80571 2.83312 2.84710 2.85273 2.85483 Alpha virt. eigenvalues -- 2.86351 2.87415 2.89649 2.90697 2.93649 Alpha virt. eigenvalues -- 2.93966 2.94279 2.95153 2.97275 2.98966 Alpha virt. eigenvalues -- 3.00099 3.02284 3.03575 3.05263 3.07684 Alpha virt. eigenvalues -- 3.10782 3.11266 3.12476 3.12720 3.13613 Alpha virt. eigenvalues -- 3.14879 3.15954 3.17647 3.19255 3.19330 Alpha virt. eigenvalues -- 3.22936 3.23902 3.25765 3.27561 3.28268 Alpha virt. eigenvalues -- 3.29242 3.30517 3.30922 3.31151 3.32706 Alpha virt. eigenvalues -- 3.34680 3.35601 3.37038 3.38834 3.39679 Alpha virt. eigenvalues -- 3.40908 3.42045 3.43254 3.44072 3.45510 Alpha virt. eigenvalues -- 3.48280 3.48758 3.49199 3.50275 3.51770 Alpha virt. eigenvalues -- 3.53250 3.55271 3.56453 3.56937 3.57667 Alpha virt. eigenvalues -- 3.58753 3.59228 3.60196 3.60440 3.61738 Alpha virt. eigenvalues -- 3.63465 3.64436 3.65736 3.66272 3.68103 Alpha virt. eigenvalues -- 3.69104 3.69958 3.70696 3.72973 3.73900 Alpha virt. eigenvalues -- 3.74212 3.75048 3.75888 3.76803 3.76881 Alpha virt. eigenvalues -- 3.77350 3.78459 3.81353 3.81585 3.82558 Alpha virt. eigenvalues -- 3.84844 3.84865 3.88245 3.89992 3.90792 Alpha virt. eigenvalues -- 3.91790 3.93077 3.93508 3.94245 3.95162 Alpha virt. eigenvalues -- 3.95845 3.96820 3.98453 4.00559 4.02720 Alpha virt. eigenvalues -- 4.03042 4.06692 4.09323 4.12634 4.15168 Alpha virt. eigenvalues -- 4.17511 4.20503 4.27304 4.28494 4.38082 Alpha virt. eigenvalues -- 4.53663 4.54523 4.57091 4.58667 4.65701 Alpha virt. eigenvalues -- 4.67929 4.83664 4.84397 4.87725 4.88955 Alpha virt. eigenvalues -- 5.13588 5.20587 5.29513 5.30331 5.49937 Alpha virt. eigenvalues -- 5.50425 5.79139 5.85430 6.89181 6.91224 Alpha virt. eigenvalues -- 7.00634 7.06011 7.07650 7.09486 7.18068 Alpha virt. eigenvalues -- 7.23730 7.36088 7.37619 23.69396 23.71352 Alpha virt. eigenvalues -- 23.88978 23.97458 24.00419 24.01994 24.04993 Alpha virt. eigenvalues -- 24.06424 24.10559 24.11077 24.11676 24.12715 Alpha virt. eigenvalues -- 24.16158 24.22546 49.98999 50.03342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.542726 0.045690 -0.326866 -0.228478 0.024915 -0.112104 2 C 0.045690 12.694694 -5.312442 0.227137 -2.078112 0.163613 3 C -0.326866 -5.312442 13.631372 -1.914533 1.695035 -1.449148 4 C -0.228478 0.227137 -1.914533 11.569114 -2.208606 0.536353 5 C 0.024915 -2.078112 1.695035 -2.208606 8.366198 0.057345 6 C -0.112104 0.163613 -1.449148 0.536353 0.057345 5.969977 7 C 0.392626 -0.404233 1.439580 -1.011951 1.016805 -0.335457 8 C -0.597151 2.555207 -4.117935 -0.894044 -1.529558 0.879090 9 H 0.004064 -0.063706 -0.086073 -0.000834 0.004111 0.025938 10 H -0.000184 0.001011 0.002423 -0.018924 0.029287 -0.078181 11 H -0.000059 0.000975 -0.005670 0.024808 -0.085825 0.454140 12 H 0.000691 -0.001353 0.030801 -0.092405 0.467510 -0.080997 13 H -0.010628 -0.036588 -0.057588 0.463892 -0.078220 0.032573 14 O -0.161652 0.187767 -0.012089 -0.060407 0.152690 0.010311 15 H -0.005335 -0.137271 0.136676 -0.043328 0.028758 -0.001955 16 H -0.013237 0.272120 0.058880 0.019029 0.026606 -0.002730 17 C -3.696882 -2.091809 2.185139 -0.130299 0.311437 -0.010882 18 C 0.799557 -1.612444 1.017509 0.497855 0.143491 -0.036171 19 C -0.295266 0.172434 -0.241030 0.004382 -0.041010 0.038427 20 C 0.209418 -0.061268 0.051898 0.037137 0.019785 -0.016803 21 C -0.732652 0.145996 -0.190833 -0.103754 -0.012708 0.011972 22 C 1.405042 1.656687 -1.183499 -0.227448 -0.132057 0.008139 23 H 0.033895 0.006564 -0.012318 0.000123 -0.000229 0.000037 24 H 0.001299 0.001077 -0.000721 -0.000099 -0.000009 0.000024 25 H 0.000512 -0.000409 0.000674 0.000051 -0.000005 0.000008 26 H 0.002294 0.001857 0.001947 0.001350 -0.000860 0.000342 27 H -0.021441 0.022727 -0.035139 0.018829 -0.008260 0.006525 28 O 0.061294 -0.129036 -0.007092 0.088401 0.007328 0.001046 29 H 0.157653 -0.033425 -0.000272 -0.017566 0.000501 -0.000165 30 H 0.529055 -0.092979 0.028839 -0.050249 0.008816 0.000043 7 8 9 10 11 12 1 C 0.392626 -0.597151 0.004064 -0.000184 -0.000059 0.000691 2 C -0.404233 2.555207 -0.063706 0.001011 0.000975 -0.001353 3 C 1.439580 -4.117935 -0.086073 0.002423 -0.005670 0.030801 4 C -1.011951 -0.894044 -0.000834 -0.018924 0.024808 -0.092405 5 C 1.016805 -1.529558 0.004111 0.029287 -0.085825 0.467510 6 C -0.335457 0.879090 0.025938 -0.078181 0.454140 -0.080997 7 C 7.108890 -2.104240 -0.055832 0.448355 -0.081088 0.027051 8 C -2.104240 11.822394 0.494992 -0.040113 0.035275 -0.009538 9 H -0.055832 0.494992 0.561291 -0.005604 -0.000413 0.000096 10 H 0.448355 -0.040113 -0.005604 0.566136 -0.005221 -0.000377 11 H -0.081088 0.035275 -0.000413 -0.005221 0.568938 -0.005297 12 H 0.027051 -0.009538 0.000096 -0.000377 -0.005297 0.568368 13 H -0.012444 0.032090 -0.000337 0.000084 -0.000376 -0.005280 14 O -0.003168 0.022365 0.000541 0.000024 -0.000009 0.000098 15 H 0.002680 -0.010654 0.000255 -0.000003 -0.000002 0.000035 16 H 0.011048 -0.081176 0.007698 -0.000016 -0.000003 0.000028 17 C -0.458350 0.198162 0.004467 0.000549 0.000418 -0.001972 18 C 0.291297 -1.349205 0.007236 0.000530 -0.001279 0.001055 19 C -0.063435 0.235341 -0.009547 -0.003375 0.000422 0.000580 20 C 0.094141 -0.169666 0.003562 0.000652 -0.000039 0.000090 21 C -0.111361 0.313507 -0.004473 -0.000227 -0.000019 -0.000007 22 C 0.093509 0.445585 0.010062 0.000438 0.000019 -0.000095 23 H -0.001691 -0.000853 -0.000030 0.000000 -0.000000 -0.000000 24 H 0.000191 0.000182 -0.000005 0.000000 0.000000 -0.000000 25 H 0.000571 -0.001241 0.000005 -0.000000 0.000000 0.000000 26 H -0.002220 -0.004205 -0.000011 0.000074 -0.000001 0.000001 27 H -0.008653 0.008776 0.000307 -0.000072 0.000013 -0.000027 28 O -0.000325 -0.031447 -0.000468 -0.000001 0.000000 -0.000002 29 H -0.001416 0.015796 0.000011 -0.000000 0.000000 -0.000000 30 H -0.004662 0.022500 -0.000078 0.000001 0.000000 0.000002 13 14 15 16 17 18 1 C -0.010628 -0.161652 -0.005335 -0.013237 -3.696882 0.799557 2 C -0.036588 0.187767 -0.137271 0.272120 -2.091809 -1.612444 3 C -0.057588 -0.012089 0.136676 0.058880 2.185139 1.017509 4 C 0.463892 -0.060407 -0.043328 0.019029 -0.130299 0.497855 5 C -0.078220 0.152690 0.028758 0.026606 0.311437 0.143491 6 C 0.032573 0.010311 -0.001955 -0.002730 -0.010882 -0.036171 7 C -0.012444 -0.003168 0.002680 0.011048 -0.458350 0.291297 8 C 0.032090 0.022365 -0.010654 -0.081176 0.198162 -1.349205 9 H -0.000337 0.000541 0.000255 0.007698 0.004467 0.007236 10 H 0.000084 0.000024 -0.000003 -0.000016 0.000549 0.000530 11 H -0.000376 -0.000009 -0.000002 -0.000003 0.000418 -0.001279 12 H -0.005280 0.000098 0.000035 0.000028 -0.001972 0.001055 13 H 0.538124 0.006945 -0.000920 0.000103 0.013495 -0.005498 14 O 0.006945 8.059597 0.251480 -0.055528 -0.014358 0.068575 15 H -0.000920 0.251480 0.460195 -0.001353 0.032139 -0.002062 16 H 0.000103 -0.055528 -0.001353 0.606708 0.063219 0.045103 17 C 0.013495 -0.014358 0.032139 0.063219 15.010011 -3.313268 18 C -0.005498 0.068575 -0.002062 0.045103 -3.313268 12.701518 19 C -0.002277 -0.000567 -0.000203 -0.002743 1.617540 -1.761284 20 C 0.000012 0.000693 0.000167 0.000032 -1.419827 1.040491 21 C 0.000029 -0.003234 -0.001327 -0.003521 1.716246 -1.718785 22 C 0.001126 -0.037171 -0.003334 -0.066021 -4.315484 -1.275532 23 H -0.000000 -0.000607 -0.000020 0.000132 -0.109136 0.009352 24 H -0.000000 -0.000001 0.000000 -0.000005 0.017354 -0.006453 25 H 0.000000 0.000001 -0.000000 0.000001 -0.004301 0.035366 26 H -0.000000 -0.000004 0.000000 0.000002 0.020537 -0.065617 27 H -0.000265 -0.001316 0.000012 -0.000381 -0.084070 0.461739 28 O 0.000034 0.028896 0.001806 -0.001641 0.245114 0.096583 29 H -0.000002 -0.007611 -0.000103 0.001278 -0.166801 -0.035301 30 H 0.001100 0.001617 -0.000765 0.006471 -0.008085 -0.089495 19 20 21 22 23 24 1 C -0.295266 0.209418 -0.732652 1.405042 0.033895 0.001299 2 C 0.172434 -0.061268 0.145996 1.656687 0.006564 0.001077 3 C -0.241030 0.051898 -0.190833 -1.183499 -0.012318 -0.000721 4 C 0.004382 0.037137 -0.103754 -0.227448 0.000123 -0.000099 5 C -0.041010 0.019785 -0.012708 -0.132057 -0.000229 -0.000009 6 C 0.038427 -0.016803 0.011972 0.008139 0.000037 0.000024 7 C -0.063435 0.094141 -0.111361 0.093509 -0.001691 0.000191 8 C 0.235341 -0.169666 0.313507 0.445585 -0.000853 0.000182 9 H -0.009547 0.003562 -0.004473 0.010062 -0.000030 -0.000005 10 H -0.003375 0.000652 -0.000227 0.000438 0.000000 0.000000 11 H 0.000422 -0.000039 -0.000019 0.000019 -0.000000 0.000000 12 H 0.000580 0.000090 -0.000007 -0.000095 -0.000000 -0.000000 13 H -0.002277 0.000012 0.000029 0.001126 -0.000000 -0.000000 14 O -0.000567 0.000693 -0.003234 -0.037171 -0.000607 -0.000001 15 H -0.000203 0.000167 -0.001327 -0.003334 -0.000020 0.000000 16 H -0.002743 0.000032 -0.003521 -0.066021 0.000132 -0.000005 17 C 1.617540 -1.419827 1.716246 -4.315484 -0.109136 0.017354 18 C -1.761284 1.040491 -1.718785 -1.275532 0.009352 -0.006453 19 C 7.107754 -0.599821 1.401221 -1.640331 0.000753 0.023646 20 C -0.599821 5.908166 -0.442861 1.105344 0.018330 -0.077527 21 C 1.401221 -0.442861 8.738368 -3.290426 -0.022548 0.441410 22 C -1.640331 1.105344 -3.290426 13.610462 0.412279 -0.060532 23 H 0.000753 0.018330 -0.022548 0.412279 0.570211 -0.005823 24 H 0.023646 -0.077527 0.441410 -0.060532 -0.005823 0.573957 25 H -0.082079 0.454467 -0.087030 0.024084 -0.000397 -0.005310 26 H 0.470308 -0.099426 0.035029 -0.019582 0.000100 -0.000401 27 H -0.071957 0.021565 0.001698 0.020652 -0.000293 0.000087 28 O 0.019978 -0.012716 0.133007 -0.399310 0.011466 0.000006 29 H -0.000525 0.000952 0.021053 0.099767 -0.000074 0.000010 30 H -0.000759 -0.004361 0.011805 0.011512 0.000172 0.000016 25 26 27 28 29 30 1 C 0.000512 0.002294 -0.021441 0.061294 0.157653 0.529055 2 C -0.000409 0.001857 0.022727 -0.129036 -0.033425 -0.092979 3 C 0.000674 0.001947 -0.035139 -0.007092 -0.000272 0.028839 4 C 0.000051 0.001350 0.018829 0.088401 -0.017566 -0.050249 5 C -0.000005 -0.000860 -0.008260 0.007328 0.000501 0.008816 6 C 0.000008 0.000342 0.006525 0.001046 -0.000165 0.000043 7 C 0.000571 -0.002220 -0.008653 -0.000325 -0.001416 -0.004662 8 C -0.001241 -0.004205 0.008776 -0.031447 0.015796 0.022500 9 H 0.000005 -0.000011 0.000307 -0.000468 0.000011 -0.000078 10 H -0.000000 0.000074 -0.000072 -0.000001 -0.000000 0.000001 11 H 0.000000 -0.000001 0.000013 0.000000 0.000000 0.000000 12 H 0.000000 0.000001 -0.000027 -0.000002 -0.000000 0.000002 13 H 0.000000 -0.000000 -0.000265 0.000034 -0.000002 0.001100 14 O 0.000001 -0.000004 -0.001316 0.028896 -0.007611 0.001617 15 H -0.000000 0.000000 0.000012 0.001806 -0.000103 -0.000765 16 H 0.000001 0.000002 -0.000381 -0.001641 0.001278 0.006471 17 C -0.004301 0.020537 -0.084070 0.245114 -0.166801 -0.008085 18 C 0.035366 -0.065617 0.461739 0.096583 -0.035301 -0.089495 19 C -0.082079 0.470308 -0.071957 0.019978 -0.000525 -0.000759 20 C 0.454467 -0.099426 0.021565 -0.012716 0.000952 -0.004361 21 C -0.087030 0.035029 0.001698 0.133007 0.021053 0.011805 22 C 0.024084 -0.019582 0.020652 -0.399310 0.099767 0.011512 23 H -0.000397 0.000100 -0.000293 0.011466 -0.000074 0.000172 24 H -0.005310 -0.000401 0.000087 0.000006 0.000010 0.000016 25 H 0.573229 -0.005056 -0.000397 -0.000006 0.000001 -0.000000 26 H -0.005056 0.569249 -0.005478 0.000036 -0.000002 -0.000015 27 H -0.000397 -0.005478 0.555967 0.000774 -0.000042 0.003612 28 O -0.000006 0.000036 0.000774 8.099885 0.240821 -0.049028 29 H 0.000001 -0.000002 -0.000042 0.240821 0.447544 0.005872 30 H -0.000000 -0.000015 0.003612 -0.049028 0.005872 0.554405 Mulliken charges: 1 1 C -0.008796 2 C -0.100480 3 C 0.672473 4 C -0.485534 5 C -0.185159 6 C -0.071311 7 C -0.266215 8 C -0.140236 9 H 0.102779 10 H 0.102733 11 H 0.100293 12 H 0.100942 13 H 0.120817 14 O -0.433878 15 H 0.294431 16 H 0.109896 17 C 0.389697 18 C 0.055139 19 C -0.276578 20 C -0.062585 21 C -0.245574 22 C -0.253885 23 H 0.090605 24 H 0.097628 25 H 0.097262 26 H 0.099752 27 H 0.114505 28 O -0.405404 29 H 0.272046 30 H 0.114639 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105843 2 C 0.009416 3 C 0.672473 4 C -0.364717 5 C -0.084217 6 C 0.028982 7 C -0.163482 8 C -0.037457 14 O -0.139447 17 C 0.389697 18 C 0.169644 19 C -0.176826 20 C 0.034677 21 C -0.147946 22 C -0.163281 28 O -0.133358 Electronic spatial extent (au): = 3485.5954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7317 Y= -2.4602 Z= 2.3557 Tot= 3.8211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2177 YY= -97.4676 ZZ= -92.7760 XY= 2.2770 XZ= -6.9095 YZ= 6.8652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9361 YY= -4.3138 ZZ= 0.3778 XY= 2.2770 XZ= -6.9095 YZ= 6.8652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9870 YYY= -30.3793 ZZZ= 2.6008 XYY= 11.6321 XXY= -0.1819 XXZ= 7.3366 XZZ= 6.4477 YZZ= 15.5163 YYZ= 24.0032 XYZ= -3.9292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2673.1622 YYYY= -1686.3037 ZZZZ= -373.1937 XXXY= 24.5006 XXXZ= -125.0227 YYYX= 22.3133 YYYZ= 69.5120 ZZZX= -12.3621 ZZZY= -0.4936 XXYY= -653.2792 XXZZ= -531.3488 YYZZ= -316.1122 XXYZ= 28.3346 YYXZ= -4.7770 ZZXY= -3.9799 N-N= 1.062171960716D+03 E-N=-3.737632731423D+03 KE= 6.897157842970D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004848335 -0.002645694 0.001029730 2 6 0.001275821 0.007411599 -0.002466662 3 6 -0.001347842 -0.002124693 0.004525603 4 6 -0.001329936 -0.000024372 -0.000558806 5 6 0.000601150 0.000113977 -0.000290309 6 6 0.000177593 -0.000049715 -0.000302108 7 6 -0.001171327 0.000159795 0.000735531 8 6 -0.000091251 -0.000181563 0.004929315 9 1 0.000629490 0.000796665 -0.000004038 10 1 0.000002231 0.000023632 -0.000136793 11 1 0.000034135 0.000057081 0.000017250 12 1 -0.000087721 0.000030765 0.000065362 13 1 -0.000545165 0.000359845 -0.000423750 14 8 0.001181351 -0.000408710 0.000872278 15 1 0.000556950 -0.001412967 0.000718525 16 1 -0.001536010 -0.002212612 0.000746290 17 6 0.000561306 0.001875078 -0.001330210 18 6 0.002770635 0.000750800 -0.004918197 19 6 -0.000843533 0.000490546 -0.001029234 20 6 -0.000161125 -0.000070887 0.000310919 21 6 -0.000015681 -0.000979853 -0.000062038 22 6 -0.000235277 0.000231689 0.001230606 23 1 -0.000397034 -0.000117245 -0.000335517 24 1 -0.000020950 0.000064889 -0.000136119 25 1 -0.000064782 -0.000096394 -0.000066593 26 1 -0.000077446 0.000046186 0.000083538 27 1 -0.000631709 -0.001909760 -0.002159020 28 8 -0.000609161 -0.004204757 0.002213564 29 1 -0.002197270 0.002649822 -0.003275037 30 1 -0.001275776 0.001376852 0.000015918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007411599 RMS 0.001717402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018407815 RMS 0.003295245 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00449 0.00545 0.01284 0.01435 Eigenvalues --- 0.01460 0.01492 0.02146 0.02153 0.02168 Eigenvalues --- 0.02173 0.02173 0.02182 0.02188 0.02190 Eigenvalues --- 0.02194 0.02197 0.02199 0.02199 0.02199 Eigenvalues --- 0.02201 0.02203 0.02206 0.04540 0.04842 Eigenvalues --- 0.05376 0.05457 0.07839 0.07877 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17461 0.18025 0.20173 0.20585 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23475 Eigenvalues --- 0.23476 0.24998 0.25000 0.27472 0.29986 Eigenvalues --- 0.30690 0.34286 0.34571 0.35342 0.35382 Eigenvalues --- 0.35536 0.35544 0.35552 0.35561 0.35573 Eigenvalues --- 0.35579 0.35700 0.35728 0.40866 0.42375 Eigenvalues --- 0.42404 0.42479 0.42547 0.42592 0.46407 Eigenvalues --- 0.46439 0.46662 0.46827 0.46965 0.47006 Eigenvalues --- 0.47104 0.47164 0.53910 0.54525 RFO step: Lambda=-1.39262398D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.29843862 RMS(Int)= 0.01363003 Iteration 2 RMS(Cart)= 0.03538380 RMS(Int)= 0.00053432 Iteration 3 RMS(Cart)= 0.00069997 RMS(Int)= 0.00047972 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00047972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93307 0.00843 0.00000 0.02920 0.02920 2.96227 R2 2.87991 0.00337 0.00000 0.01074 0.01074 2.89065 R3 2.68233 0.00292 0.00000 0.00664 0.00664 2.68897 R4 2.06378 0.00058 0.00000 0.00161 0.00161 2.06539 R5 2.86608 0.00048 0.00000 0.00149 0.00149 2.86757 R6 2.70394 -0.00199 0.00000 -0.00470 -0.00470 2.69924 R7 2.06850 0.00279 0.00000 0.00781 0.00781 2.07630 R8 2.63773 -0.00064 0.00000 -0.00137 -0.00134 2.63639 R9 2.63920 0.00032 0.00000 0.00063 0.00067 2.63986 R10 2.63031 0.00020 0.00000 0.00043 0.00043 2.63074 R11 2.04553 0.00064 0.00000 0.00172 0.00172 2.04725 R12 2.62963 -0.00002 0.00000 -0.00000 -0.00004 2.62959 R13 2.04787 -0.00001 0.00000 -0.00002 -0.00002 2.04786 R14 2.63049 0.00023 0.00000 0.00051 0.00047 2.63096 R15 2.04745 0.00004 0.00000 0.00010 0.00010 2.04755 R16 2.62835 -0.00060 0.00000 -0.00124 -0.00124 2.62711 R17 2.04773 -0.00005 0.00000 -0.00014 -0.00014 2.04759 R18 2.05059 -0.00100 0.00000 -0.00271 -0.00271 2.04789 R19 1.82257 0.00058 0.00000 0.00104 0.00104 1.82361 R20 2.64022 0.00169 0.00000 0.00370 0.00377 2.64399 R21 2.63249 0.00100 0.00000 0.00217 0.00222 2.63471 R22 2.62743 -0.00008 0.00000 -0.00014 -0.00013 2.62730 R23 2.05123 -0.00264 0.00000 -0.00718 -0.00718 2.04406 R24 2.63169 -0.00021 0.00000 -0.00053 -0.00059 2.63110 R25 2.04800 -0.00007 0.00000 -0.00019 -0.00019 2.04781 R26 2.62814 -0.00091 0.00000 -0.00201 -0.00207 2.62607 R27 2.04755 0.00006 0.00000 0.00017 0.00017 2.04773 R28 2.63219 0.00019 0.00000 0.00037 0.00036 2.63256 R29 2.04814 0.00001 0.00000 0.00003 0.00003 2.04817 R30 2.04509 0.00042 0.00000 0.00112 0.00112 2.04621 R31 1.82814 -0.00224 0.00000 -0.00406 -0.00406 1.82408 A1 1.95155 0.01841 0.00000 0.09362 0.09267 2.04422 A2 1.92293 -0.00769 0.00000 -0.03832 -0.03718 1.88575 A3 1.87232 -0.00201 0.00000 0.01190 0.00967 1.88199 A4 1.97429 -0.00819 0.00000 -0.04558 -0.04472 1.92957 A5 1.88674 -0.00309 0.00000 0.00371 0.00078 1.88752 A6 1.84991 0.00202 0.00000 -0.02817 -0.02855 1.82136 A7 1.97470 0.01677 0.00000 0.08970 0.08948 2.06418 A8 1.83305 -0.00451 0.00000 -0.01562 -0.01483 1.81821 A9 1.87505 -0.00336 0.00000 -0.00264 -0.00349 1.87156 A10 1.97122 -0.00768 0.00000 -0.04081 -0.04107 1.93014 A11 1.89109 -0.00325 0.00000 -0.01037 -0.01214 1.87895 A12 1.91595 0.00212 0.00000 -0.02045 -0.02119 1.89476 A13 2.12993 -0.00565 0.00000 -0.02115 -0.02153 2.10840 A14 2.08088 0.00558 0.00000 0.02139 0.02096 2.10184 A15 2.07232 0.00008 0.00000 0.00027 0.00000 2.07232 A16 2.10363 0.00023 0.00000 0.00089 0.00093 2.10456 A17 2.09043 -0.00054 0.00000 -0.00288 -0.00291 2.08752 A18 2.08912 0.00031 0.00000 0.00201 0.00198 2.09109 A19 2.09972 -0.00029 0.00000 -0.00113 -0.00116 2.09856 A20 2.08862 0.00007 0.00000 0.00017 0.00017 2.08879 A21 2.09484 0.00021 0.00000 0.00097 0.00098 2.09582 A22 2.08696 -0.00005 0.00000 -0.00008 -0.00014 2.08682 A23 2.09824 -0.00004 0.00000 -0.00036 -0.00034 2.09790 A24 2.09797 0.00009 0.00000 0.00039 0.00041 2.09838 A25 2.09457 0.00023 0.00000 0.00099 0.00097 2.09555 A26 2.09702 -0.00009 0.00000 -0.00033 -0.00033 2.09669 A27 2.09155 -0.00014 0.00000 -0.00061 -0.00061 2.09094 A28 2.10911 -0.00021 0.00000 -0.00106 -0.00099 2.10812 A29 2.08766 0.00019 0.00000 0.00101 0.00098 2.08864 A30 2.08640 0.00002 0.00000 0.00005 0.00001 2.08641 A31 1.90391 -0.00278 0.00000 -0.01596 -0.01596 1.88795 A32 2.08130 0.00967 0.00000 0.03650 0.03571 2.11702 A33 2.13118 -0.00758 0.00000 -0.02885 -0.02948 2.10170 A34 2.07070 -0.00209 0.00000 -0.00769 -0.00813 2.06257 A35 2.11015 0.00014 0.00000 0.00071 0.00080 2.11094 A36 2.08991 0.00062 0.00000 0.00356 0.00345 2.09336 A37 2.08309 -0.00077 0.00000 -0.00442 -0.00454 2.07855 A38 2.09494 0.00093 0.00000 0.00364 0.00363 2.09857 A39 2.09142 -0.00055 0.00000 -0.00230 -0.00230 2.08913 A40 2.09678 -0.00038 0.00000 -0.00134 -0.00133 2.09545 A41 2.08501 -0.00025 0.00000 -0.00180 -0.00191 2.08309 A42 2.09856 0.00024 0.00000 0.00151 0.00153 2.10009 A43 2.09959 0.00001 0.00000 0.00019 0.00021 2.09980 A44 2.10018 -0.00037 0.00000 -0.00216 -0.00221 2.09797 A45 2.09501 0.00020 0.00000 0.00115 0.00115 2.09616 A46 2.08799 0.00017 0.00000 0.00098 0.00098 2.08897 A47 2.10532 0.00164 0.00000 0.00695 0.00702 2.11235 A48 2.08999 -0.00058 0.00000 -0.00205 -0.00209 2.08791 A49 2.08779 -0.00106 0.00000 -0.00486 -0.00489 2.08290 A50 1.87037 0.00762 0.00000 0.04384 0.04384 1.91421 D1 0.98405 0.00504 0.00000 0.05374 0.05454 1.03859 D2 3.14159 0.00252 0.00000 0.04653 0.04735 -3.09424 D3 -1.10238 0.00120 0.00000 0.01429 0.01470 -1.08768 D4 -3.08776 0.00224 0.00000 0.03496 0.03494 -3.05282 D5 -0.93022 -0.00028 0.00000 0.02775 0.02776 -0.90247 D6 1.10899 -0.00159 0.00000 -0.00449 -0.00490 1.10409 D7 -1.08170 -0.00043 0.00000 -0.01150 -0.01192 -1.09361 D8 1.07584 -0.00295 0.00000 -0.01871 -0.01910 1.05675 D9 3.11505 -0.00426 0.00000 -0.05096 -0.05175 3.06330 D10 -1.31121 -0.00696 0.00000 -0.23684 -0.23761 -1.54882 D11 1.83105 -0.00506 0.00000 -0.17039 -0.17095 1.66010 D12 2.78877 -0.00494 0.00000 -0.22457 -0.22422 2.56455 D13 -0.35215 -0.00305 0.00000 -0.15811 -0.15756 -0.50971 D14 0.74593 -0.00065 0.00000 -0.16552 -0.16541 0.58052 D15 -2.39500 0.00125 0.00000 -0.09907 -0.09875 -2.49375 D16 -0.73916 -0.00553 0.00000 -0.01958 -0.01970 -0.75886 D17 1.45942 0.00657 0.00000 0.03957 0.03962 1.49904 D18 -2.75937 -0.00046 0.00000 0.00080 0.00088 -2.75849 D19 1.51404 -0.00255 0.00000 -0.09717 -0.09764 1.41640 D20 -1.61568 -0.00401 0.00000 -0.14769 -0.14815 -1.76383 D21 -0.56550 -0.00321 0.00000 -0.11203 -0.11140 -0.67690 D22 2.58797 -0.00467 0.00000 -0.16255 -0.16191 2.42606 D23 -2.69195 0.00141 0.00000 -0.05215 -0.05232 -2.74427 D24 0.46152 -0.00005 0.00000 -0.10267 -0.10283 0.35869 D25 -3.05118 -0.00636 0.00000 -0.04128 -0.04117 -3.09234 D26 -0.89141 0.00673 0.00000 0.03478 0.03442 -0.85699 D27 1.22099 -0.00109 0.00000 -0.02051 -0.02026 1.20073 D28 -3.12375 -0.00073 0.00000 -0.02494 -0.02437 3.13507 D29 0.02135 -0.00100 0.00000 -0.03322 -0.03275 -0.01140 D30 0.00602 0.00076 0.00000 0.02548 0.02544 0.03146 D31 -3.13207 0.00049 0.00000 0.01720 0.01706 -3.11500 D32 3.11901 0.00092 0.00000 0.03154 0.03212 -3.13205 D33 -0.02823 0.00089 0.00000 0.03127 0.03175 0.00352 D34 -0.01110 -0.00045 0.00000 -0.01715 -0.01720 -0.02830 D35 3.12484 -0.00048 0.00000 -0.01742 -0.01757 3.10727 D36 0.00229 -0.00050 0.00000 -0.01569 -0.01558 -0.01329 D37 -3.14149 -0.00025 0.00000 -0.00832 -0.00832 3.13337 D38 3.14038 -0.00023 0.00000 -0.00742 -0.00720 3.13318 D39 -0.00340 0.00001 0.00000 -0.00005 0.00006 -0.00334 D40 -0.00567 -0.00007 0.00000 -0.00292 -0.00297 -0.00864 D41 -3.14091 0.00016 0.00000 0.00462 0.00456 -3.13634 D42 3.13812 -0.00032 0.00000 -0.01032 -0.01026 3.12786 D43 0.00288 -0.00009 0.00000 -0.00278 -0.00272 0.00015 D44 0.00065 0.00037 0.00000 0.01124 0.01118 0.01183 D45 -3.13112 0.00014 0.00000 0.00544 0.00549 -3.12563 D46 3.13589 0.00014 0.00000 0.00369 0.00364 3.13953 D47 0.00413 -0.00009 0.00000 -0.00211 -0.00206 0.00207 D48 0.00784 -0.00011 0.00000 -0.00109 -0.00099 0.00685 D49 -3.12811 -0.00008 0.00000 -0.00083 -0.00062 -3.12873 D50 3.13963 0.00013 0.00000 0.00469 0.00469 -3.13886 D51 0.00369 0.00015 0.00000 0.00495 0.00506 0.00875 D52 3.13043 0.00118 0.00000 0.03982 0.04092 -3.11184 D53 -0.02100 0.00051 0.00000 0.02192 0.02276 0.00176 D54 -0.01181 -0.00065 0.00000 -0.02433 -0.02430 -0.03611 D55 3.11995 -0.00132 0.00000 -0.04223 -0.04246 3.07749 D56 -3.13040 -0.00091 0.00000 -0.03288 -0.03161 3.12117 D57 0.02454 -0.00102 0.00000 -0.03664 -0.03560 -0.01106 D58 0.01185 0.00097 0.00000 0.03317 0.03298 0.04484 D59 -3.11638 0.00086 0.00000 0.02941 0.02899 -3.08739 D60 0.00382 -0.00007 0.00000 0.00031 0.00056 0.00438 D61 3.13645 -0.00003 0.00000 0.00061 0.00063 3.13708 D62 -3.12797 0.00059 0.00000 0.01810 0.01852 -3.10944 D63 0.00466 0.00063 0.00000 0.01840 0.01859 0.02325 D64 0.00427 0.00050 0.00000 0.01528 0.01517 0.01944 D65 3.13761 0.00007 0.00000 0.00171 0.00158 3.13919 D66 -3.12833 0.00047 0.00000 0.01499 0.01510 -3.11322 D67 0.00500 0.00004 0.00000 0.00142 0.00152 0.00652 D68 -0.00420 -0.00019 0.00000 -0.00649 -0.00662 -0.01083 D69 3.13354 -0.00052 0.00000 -0.01659 -0.01651 3.11703 D70 -3.13753 0.00024 0.00000 0.00708 0.00696 -3.13058 D71 0.00021 -0.00009 0.00000 -0.00302 -0.00293 -0.00272 D72 -0.00398 -0.00056 0.00000 -0.01812 -0.01794 -0.02191 D73 3.12428 -0.00045 0.00000 -0.01435 -0.01394 3.11034 D74 3.14145 -0.00023 0.00000 -0.00807 -0.00809 3.13336 D75 -0.01348 -0.00012 0.00000 -0.00429 -0.00409 -0.01757 Item Value Threshold Converged? Maximum Force 0.018408 0.000450 NO RMS Force 0.003295 0.000300 NO Maximum Displacement 1.631128 0.001800 NO RMS Displacement 0.321526 0.001200 NO Predicted change in Energy=-9.397799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138303 -0.070347 -0.015474 2 6 0 0.128035 -0.040930 1.551783 3 6 0 1.459468 0.001043 2.278545 4 6 0 2.149530 1.203205 2.436583 5 6 0 3.366961 1.237701 3.110887 6 6 0 3.902716 0.072094 3.650008 7 6 0 3.208205 -1.127499 3.519723 8 6 0 1.994513 -1.159621 2.842524 9 1 0 1.455220 -2.095657 2.756519 10 1 0 3.609716 -2.037833 3.948833 11 1 0 4.847939 0.100511 4.178929 12 1 0 3.894271 2.178299 3.218501 13 1 0 1.735004 2.116201 2.026372 14 8 0 -0.657066 1.107735 1.874958 15 1 0 -0.664294 1.206975 2.834826 16 1 0 -0.408469 -0.937890 1.890664 17 6 0 0.858399 -1.241362 -0.686343 18 6 0 2.223525 -1.179270 -0.986619 19 6 0 2.863172 -2.233892 -1.628162 20 6 0 2.148056 -3.372979 -1.988210 21 6 0 0.785744 -3.434808 -1.720966 22 6 0 0.146888 -2.371394 -1.087160 23 1 0 -0.920450 -2.421970 -0.911931 24 1 0 0.212821 -4.306093 -2.016506 25 1 0 2.644709 -4.194853 -2.490274 26 1 0 3.920462 -2.162541 -1.854767 27 1 0 2.790193 -0.290924 -0.742215 28 8 0 -1.208645 0.012553 -0.466725 29 1 0 -1.766458 -0.566858 0.066996 30 1 0 0.598652 0.857416 -0.364601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567567 0.000000 3 C 2.648226 1.517452 0.000000 4 C 3.417536 2.533216 1.395119 0.000000 5 C 4.680743 3.815278 2.420877 1.392126 0.000000 6 C 5.256126 4.320133 2.802752 2.413602 1.391518 7 C 4.799947 3.813250 2.423265 2.779599 2.405519 8 C 3.577735 2.530064 1.396956 2.402450 2.775389 9 H 3.676969 2.726668 2.150495 3.386284 3.858964 10 H 5.624717 4.674995 3.401535 3.863079 3.389721 11 H 6.308953 5.403647 3.886269 3.396044 2.151095 12 H 5.442637 4.678404 3.398856 2.146235 1.083679 13 H 3.391103 2.731446 2.147884 1.083358 2.147375 14 O 2.365212 1.428375 2.422265 2.863829 4.211556 15 H 3.224892 1.957358 2.504813 2.841868 4.040813 16 H 2.164475 1.098733 2.126319 3.380188 4.525042 17 C 1.529666 2.642665 3.270385 4.170803 5.182431 18 C 2.553621 3.482870 3.555027 4.171328 4.892724 19 C 3.834918 4.733087 4.714624 5.370761 5.896130 20 C 4.340296 5.264464 5.483008 6.365552 6.981754 21 C 3.827202 4.760449 5.315550 6.376229 7.200127 22 C 2.538385 3.520715 4.321955 5.404174 6.404532 23 H 2.730334 3.583094 4.659843 5.811989 6.925182 24 H 4.685213 5.561609 6.209107 7.343924 8.183667 25 H 5.423860 6.318778 6.461577 7.325173 7.836281 26 H 4.697339 5.521623 5.274642 5.734120 6.043651 27 H 2.758501 3.523068 3.313769 3.570382 4.185182 28 O 1.422943 2.421559 3.828246 4.596106 5.936031 29 H 1.970137 2.463797 3.952223 4.907446 6.234878 30 H 1.092957 2.168187 2.908712 3.220470 4.459504 6 7 8 9 10 6 C 0.000000 7 C 1.392245 0.000000 8 C 2.410476 1.390209 0.000000 9 H 3.389352 2.143074 1.083696 0.000000 10 H 2.151033 1.083538 2.145707 2.463089 0.000000 11 H 1.083518 2.152043 3.393517 4.284501 2.481665 12 H 2.149969 3.389649 3.859035 4.942580 4.288371 13 H 3.393161 3.862902 3.385921 4.283823 4.946352 14 O 5.001497 4.758345 3.620491 3.937083 5.692186 15 H 4.775988 4.573303 3.559507 3.925029 5.480598 16 H 4.764628 3.971161 2.594132 2.358701 4.646692 17 C 5.458661 4.819289 3.708145 3.597127 5.448759 18 C 5.087623 4.612960 3.836035 3.929522 5.197821 19 C 5.852975 5.276730 4.679280 4.607263 5.630155 20 C 6.836437 6.041806 5.315874 4.962260 6.258398 21 C 7.131708 6.217461 5.240519 4.721166 6.486369 22 C 6.520556 5.669419 4.508273 4.069599 6.120757 23 H 7.091867 6.193626 4.917973 4.382672 6.655598 24 H 8.055634 7.051640 6.056804 5.404753 7.229742 25 H 7.582381 6.770986 6.170423 5.774976 6.859014 26 H 5.941082 5.519399 5.174907 5.229326 5.813251 27 H 4.545450 4.363337 3.773340 4.156965 5.072400 28 O 6.563311 6.058057 4.752403 4.682951 6.849659 29 H 6.736897 6.081359 4.711669 4.466540 6.792325 30 H 5.258390 5.083074 4.037638 4.381295 6.004556 11 12 13 14 15 11 H 0.000000 12 H 2.479739 0.000000 13 H 4.287991 2.467278 0.000000 14 O 6.052096 4.864759 2.600371 0.000000 15 H 5.780622 4.676665 2.690153 0.965012 0.000000 16 H 5.826170 5.476071 3.733679 2.060735 2.357399 17 C 6.433345 6.013186 4.404598 3.791458 4.550998 18 C 5.933656 5.634510 4.491870 4.660131 5.351365 19 C 6.565900 6.634812 5.792382 5.985850 6.648371 20 C 7.575493 7.808699 6.813117 6.547486 7.221285 21 C 7.988034 8.097422 6.764417 5.970517 6.663633 22 C 7.479431 7.299404 5.688119 4.639485 5.370727 23 H 8.096547 7.836101 6.023293 4.504991 5.222360 24 H 8.904263 9.110747 7.740010 6.723818 7.395855 25 H 8.233022 8.646883 7.813901 7.620657 8.275623 26 H 6.510537 6.676947 6.176333 6.749764 7.373324 27 H 5.348382 4.796177 3.817426 4.548564 5.193497 28 O 7.633613 6.656658 4.393852 2.643321 3.552915 29 H 7.816881 7.036457 4.826821 2.702543 3.467295 30 H 6.266819 5.044250 2.931311 2.579751 3.457392 16 17 18 19 20 16 H 0.000000 17 C 2.887562 0.000000 18 C 3.906970 1.399139 0.000000 19 C 4.976484 2.427190 1.390307 0.000000 20 C 5.245106 2.811025 2.412724 1.392316 0.000000 21 C 4.550233 2.426300 2.773794 2.401358 1.389654 22 C 3.351237 1.394229 2.396599 2.773047 2.412413 23 H 3.212345 2.146865 3.381488 3.855406 3.387997 24 H 5.195842 3.402746 3.857541 3.386619 2.148637 25 H 6.254784 3.894635 3.395897 2.153215 1.083610 26 H 5.853859 3.404411 2.144784 1.083653 2.150439 27 H 4.193096 2.153668 1.081668 2.136669 3.385839 28 O 2.664752 2.427592 3.670220 4.793239 5.004416 29 H 2.303815 2.812890 4.171944 5.204425 5.236565 30 H 3.053463 2.139125 2.678658 4.034950 4.788841 21 22 23 24 25 21 C 0.000000 22 C 1.393089 0.000000 23 H 2.142773 1.082808 0.000000 24 H 1.083846 2.147346 2.460550 0.000000 25 H 2.150641 3.396004 4.283064 2.480103 0.000000 26 H 3.385709 3.856514 4.938691 4.285741 2.482279 27 H 3.854839 3.381480 4.282410 4.938447 4.279900 28 O 4.175524 2.811691 2.491619 4.803445 6.053541 29 H 4.235054 2.872163 2.261741 4.715974 6.257826 30 H 4.505321 3.339371 3.655355 5.435024 5.850664 26 27 28 29 30 26 H 0.000000 27 H 2.453208 0.000000 28 O 5.741553 4.019788 0.000000 29 H 6.211315 4.636166 0.965262 0.000000 30 H 4.730238 2.502825 1.997635 2.794384 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665091 1.437678 -0.459123 2 6 0 0.633573 1.450207 0.418706 3 6 0 1.608860 0.296506 0.275708 4 6 0 2.529745 0.265162 -0.771833 5 6 0 3.427587 -0.791680 -0.894217 6 6 0 3.426597 -1.823708 0.039186 7 6 0 2.528595 -1.787416 1.102492 8 6 0 1.630575 -0.732700 1.220033 9 1 0 0.943428 -0.706796 2.057622 10 1 0 2.529895 -2.578632 1.842781 11 1 0 4.128934 -2.643503 -0.053933 12 1 0 4.131556 -0.805027 -1.717996 13 1 0 2.541805 1.068951 -1.498086 14 8 0 1.266948 2.687215 0.088700 15 1 0 2.102996 2.734599 0.568309 16 1 0 0.315665 1.489506 1.469707 17 6 0 -1.612614 0.249384 -0.285814 18 6 0 -1.461258 -0.917339 -1.043072 19 6 0 -2.347651 -1.979479 -0.904801 20 6 0 -3.409309 -1.894579 -0.008020 21 6 0 -3.586895 -0.729978 0.729073 22 6 0 -2.702209 0.335729 0.579749 23 1 0 -2.870453 1.247373 1.139278 24 1 0 -4.422452 -0.642136 1.413799 25 1 0 -4.102301 -2.720693 0.099259 26 1 0 -2.213810 -2.872009 -1.504616 27 1 0 -0.660760 -0.991177 -1.766782 28 8 0 -1.355438 2.662925 -0.242427 29 1 0 -1.359085 2.871647 0.699992 30 1 0 -0.360519 1.480054 -1.507930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7729860 0.3917076 0.2955317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1039.3875348074 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.30D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999618 0.006235 -0.024345 0.011507 Ang= 3.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15309243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1845 743. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1655 171. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -692.567472455 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001460042 -0.000266048 0.002202560 2 6 -0.000995054 -0.001289014 -0.002121288 3 6 0.000735198 -0.003184518 -0.004091547 4 6 0.002552964 0.001154983 -0.002091434 5 6 -0.000799317 0.000359682 -0.000047923 6 6 -0.000287795 -0.000426931 0.000456187 7 6 0.000991366 0.000347213 0.000163733 8 6 -0.000594591 0.000368888 -0.001167571 9 1 -0.000244165 -0.000418300 -0.000587798 10 1 -0.000034765 0.000004222 0.000102330 11 1 0.000021444 -0.000068650 -0.000072753 12 1 0.000019252 -0.000004553 0.000016203 13 1 -0.000001993 -0.000142639 -0.000052701 14 8 -0.001998428 0.003149041 0.001560482 15 1 0.000155492 -0.000271188 -0.000002047 16 1 0.000738272 -0.002222712 -0.002043479 17 6 0.001252700 0.001839855 0.002737171 18 6 -0.002412755 0.000642197 0.001096691 19 6 0.000254767 -0.000803561 0.000151461 20 6 0.000688573 0.000559132 -0.000444348 21 6 -0.001234214 0.000537436 0.000365640 22 6 0.000205244 -0.002612584 0.002585889 23 1 0.000287183 -0.000798299 -0.000255749 24 1 -0.000063673 0.000098697 0.000026693 25 1 0.000065209 0.000060347 0.000113104 26 1 0.000017882 0.000115679 0.000010293 27 1 0.000627115 0.001468792 0.001896431 28 8 -0.003236121 0.000293814 -0.002605001 29 1 0.000386895 0.001301671 -0.000076462 30 1 0.001443274 0.000207347 0.002175233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004091547 RMS 0.001312103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014825326 RMS 0.002561394 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-03 DEPred=-9.40D-03 R= 1.20D-01 Trust test= 1.20D-01 RLast= 5.87D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00501 0.00623 0.01284 0.01433 Eigenvalues --- 0.01482 0.01592 0.02145 0.02158 0.02168 Eigenvalues --- 0.02173 0.02180 0.02183 0.02190 0.02191 Eigenvalues --- 0.02195 0.02197 0.02199 0.02199 0.02200 Eigenvalues --- 0.02203 0.02204 0.02206 0.04166 0.04331 Eigenvalues --- 0.05236 0.05739 0.08524 0.08662 0.15625 Eigenvalues --- 0.15996 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.18217 0.18747 0.20152 0.21989 Eigenvalues --- 0.21997 0.21999 0.22000 0.23370 0.23462 Eigenvalues --- 0.23995 0.24772 0.26073 0.29493 0.30638 Eigenvalues --- 0.32476 0.34265 0.34569 0.35378 0.35484 Eigenvalues --- 0.35536 0.35545 0.35552 0.35561 0.35573 Eigenvalues --- 0.35579 0.35699 0.35732 0.41094 0.42370 Eigenvalues --- 0.42405 0.42472 0.42522 0.42784 0.46416 Eigenvalues --- 0.46532 0.46670 0.46829 0.46979 0.47018 Eigenvalues --- 0.47114 0.47182 0.53874 0.54523 RFO step: Lambda=-8.02326249D-04 EMin= 2.30236141D-03 Quartic linear search produced a step of -0.51502. Iteration 1 RMS(Cart)= 0.18488853 RMS(Int)= 0.00481527 Iteration 2 RMS(Cart)= 0.00932974 RMS(Int)= 0.00016375 Iteration 3 RMS(Cart)= 0.00002241 RMS(Int)= 0.00016336 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96227 -0.01001 -0.01504 -0.00028 -0.01532 2.94695 R2 2.89065 -0.00463 -0.00553 -0.00108 -0.00661 2.88404 R3 2.68897 0.00364 -0.00342 0.00818 0.00476 2.69373 R4 2.06539 0.00009 -0.00083 0.00110 0.00027 2.06566 R5 2.86757 -0.00152 -0.00077 -0.00152 -0.00229 2.86528 R6 2.69924 0.00368 0.00242 0.00154 0.00396 2.70320 R7 2.07630 0.00082 -0.00402 0.00586 0.00184 2.07815 R8 2.63639 0.00147 0.00069 0.00075 0.00143 2.63782 R9 2.63986 -0.00083 -0.00034 -0.00046 -0.00081 2.63905 R10 2.63074 -0.00053 -0.00022 -0.00028 -0.00050 2.63023 R11 2.04725 -0.00010 -0.00089 0.00090 0.00001 2.04726 R12 2.62959 0.00049 0.00002 0.00048 0.00051 2.63010 R13 2.04786 0.00000 0.00001 -0.00000 0.00000 2.04786 R14 2.63096 -0.00019 -0.00024 0.00007 -0.00016 2.63080 R15 2.04755 -0.00002 -0.00005 0.00003 -0.00002 2.04753 R16 2.62711 0.00076 0.00064 0.00002 0.00066 2.62777 R17 2.04759 0.00003 0.00007 -0.00005 0.00002 2.04761 R18 2.04789 0.00053 0.00139 -0.00090 0.00050 2.04838 R19 1.82361 -0.00003 -0.00053 0.00060 0.00007 1.82368 R20 2.64399 -0.00243 -0.00194 -0.00040 -0.00234 2.64165 R21 2.63471 0.00114 -0.00114 0.00248 0.00135 2.63606 R22 2.62730 0.00017 0.00007 0.00003 0.00010 2.62740 R23 2.04406 0.00197 0.00370 -0.00161 0.00208 2.04614 R24 2.63110 -0.00006 0.00030 -0.00037 -0.00007 2.63102 R25 2.04781 0.00002 0.00010 -0.00008 0.00002 2.04782 R26 2.62607 0.00118 0.00107 0.00008 0.00114 2.62720 R27 2.04773 -0.00007 -0.00009 0.00001 -0.00008 2.04765 R28 2.63256 -0.00083 -0.00019 -0.00058 -0.00077 2.63179 R29 2.04817 -0.00005 -0.00002 -0.00006 -0.00007 2.04810 R30 2.04621 -0.00029 -0.00058 0.00028 -0.00030 2.04592 R31 1.82408 -0.00105 0.00209 -0.00341 -0.00132 1.82276 A1 2.04422 -0.01483 -0.04772 0.01588 -0.03158 2.01264 A2 1.88575 0.00728 0.01915 -0.00079 0.01797 1.90372 A3 1.88199 0.00177 -0.00498 -0.00342 -0.00765 1.87435 A4 1.92957 0.00570 0.02303 -0.00655 0.01624 1.94581 A5 1.88752 0.00358 -0.00040 -0.00251 -0.00189 1.88563 A6 1.82136 -0.00241 0.01470 -0.00486 0.01007 1.83142 A7 2.06418 -0.01332 -0.04608 0.01399 -0.03211 2.03207 A8 1.81821 0.00612 0.00764 0.00560 0.01294 1.83116 A9 1.87156 0.00159 0.00180 -0.00859 -0.00665 1.86491 A10 1.93014 0.00388 0.02115 -0.01107 0.01032 1.94046 A11 1.87895 0.00348 0.00625 -0.00492 0.00182 1.88077 A12 1.89476 -0.00129 0.01091 0.00510 0.01635 1.91111 A13 2.10840 0.00051 0.01109 -0.01168 -0.00058 2.10782 A14 2.10184 -0.00087 -0.01079 0.01093 0.00016 2.10199 A15 2.07232 0.00038 -0.00000 0.00111 0.00105 2.07337 A16 2.10456 -0.00030 -0.00048 0.00004 -0.00048 2.10408 A17 2.08752 0.00006 0.00150 -0.00172 -0.00021 2.08731 A18 2.09109 0.00025 -0.00102 0.00170 0.00069 2.09178 A19 2.09856 -0.00004 0.00060 -0.00071 -0.00012 2.09844 A20 2.08879 0.00005 -0.00009 0.00020 0.00012 2.08891 A21 2.09582 -0.00001 -0.00050 0.00050 0.00001 2.09583 A22 2.08682 0.00022 0.00007 0.00041 0.00047 2.08729 A23 2.09790 -0.00005 0.00017 -0.00021 -0.00004 2.09786 A24 2.09838 -0.00017 -0.00021 -0.00014 -0.00036 2.09803 A25 2.09555 0.00001 -0.00050 0.00060 0.00009 2.09563 A26 2.09669 -0.00001 0.00017 -0.00023 -0.00005 2.09664 A27 2.09094 -0.00000 0.00031 -0.00037 -0.00004 2.09090 A28 2.10812 -0.00025 0.00051 -0.00105 -0.00058 2.10754 A29 2.08864 -0.00017 -0.00050 -0.00008 -0.00057 2.08807 A30 2.08641 0.00042 -0.00001 0.00113 0.00114 2.08755 A31 1.88795 -0.00057 0.00822 -0.01101 -0.00279 1.88516 A32 2.11702 -0.00646 -0.01839 0.00959 -0.00901 2.10801 A33 2.10170 0.00504 0.01518 -0.00686 0.00811 2.10981 A34 2.06257 0.00150 0.00419 -0.00120 0.00278 2.06535 A35 2.11094 -0.00019 -0.00041 -0.00016 -0.00057 2.11037 A36 2.09336 -0.00075 -0.00178 -0.00016 -0.00194 2.09142 A37 2.07855 0.00096 0.00234 0.00038 0.00273 2.08128 A38 2.09857 -0.00036 -0.00187 0.00138 -0.00051 2.09806 A39 2.08913 0.00006 0.00118 -0.00132 -0.00013 2.08900 A40 2.09545 0.00030 0.00069 -0.00005 0.00065 2.09610 A41 2.08309 0.00028 0.00099 -0.00009 0.00085 2.08394 A42 2.10009 -0.00023 -0.00079 0.00020 -0.00059 2.09950 A43 2.09980 -0.00004 -0.00011 0.00002 -0.00008 2.09971 A44 2.09797 -0.00007 0.00114 -0.00101 0.00010 2.09807 A45 2.09616 0.00014 -0.00059 0.00089 0.00031 2.09648 A46 2.08897 -0.00007 -0.00050 0.00013 -0.00036 2.08861 A47 2.11235 -0.00112 -0.00362 0.00182 -0.00182 2.11053 A48 2.08791 0.00140 0.00108 0.00243 0.00350 2.09141 A49 2.08290 -0.00028 0.00252 -0.00430 -0.00178 2.08111 A50 1.91421 0.00017 -0.02258 0.02604 0.00347 1.91768 D1 1.03859 -0.00434 -0.02809 -0.08708 -0.11535 0.92324 D2 -3.09424 -0.00301 -0.02439 -0.08791 -0.11259 3.07635 D3 -1.08768 -0.00098 -0.00757 -0.08321 -0.09095 -1.17863 D4 -3.05282 -0.00167 -0.01799 -0.08449 -0.10240 3.12796 D5 -0.90247 -0.00034 -0.01429 -0.08531 -0.09964 -1.00211 D6 1.10409 0.00169 0.00252 -0.08062 -0.07800 1.02609 D7 -1.09361 -0.00010 0.00614 -0.09215 -0.08580 -1.17941 D8 1.05675 0.00123 0.00984 -0.09297 -0.08305 0.97370 D9 3.06330 0.00326 0.02665 -0.08827 -0.06141 3.00190 D10 -1.54882 0.00329 0.12237 0.07600 0.19865 -1.35017 D11 1.66010 0.00187 0.08804 0.04891 0.13718 1.79727 D12 2.56455 0.00016 0.11548 0.07006 0.18539 2.74994 D13 -0.50971 -0.00127 0.08115 0.04297 0.12391 -0.38580 D14 0.58052 -0.00194 0.08519 0.08065 0.16580 0.74631 D15 -2.49375 -0.00336 0.05086 0.05356 0.10432 -2.38943 D16 -0.75886 0.00501 0.01015 0.01033 0.02049 -0.73837 D17 1.49904 -0.00453 -0.02040 0.02550 0.00514 1.50418 D18 -2.75849 0.00101 -0.00045 0.01687 0.01637 -2.74212 D19 1.41640 0.00126 0.05029 0.00390 0.05439 1.47078 D20 -1.76383 0.00204 0.07630 0.01483 0.09131 -1.67251 D21 -0.67690 -0.00040 0.05737 -0.00484 0.05226 -0.62464 D22 2.42606 0.00038 0.08339 0.00609 0.08918 2.51524 D23 -2.74427 -0.00313 0.02695 -0.00179 0.02525 -2.71902 D24 0.35869 -0.00235 0.05296 0.00914 0.06218 0.42087 D25 -3.09234 0.00468 0.02120 -0.00878 0.01241 -3.07994 D26 -0.85699 -0.00522 -0.01772 0.00545 -0.01213 -0.86912 D27 1.20073 0.00048 0.01043 -0.00387 0.00643 1.20716 D28 3.13507 -0.00006 0.01255 -0.00297 0.00929 -3.13883 D29 -0.01140 0.00030 0.01687 0.00247 0.01908 0.00769 D30 0.03146 -0.00080 -0.01310 -0.01394 -0.02702 0.00444 D31 -3.11500 -0.00044 -0.00879 -0.00850 -0.01723 -3.13223 D32 -3.13205 -0.00010 -0.01654 0.00353 -0.01333 3.13781 D33 0.00352 -0.00011 -0.01635 0.00225 -0.01436 -0.01084 D34 -0.02830 0.00066 0.00886 0.01395 0.02284 -0.00546 D35 3.10727 0.00065 0.00905 0.01267 0.02181 3.12908 D36 -0.01329 0.00039 0.00803 0.00525 0.01322 -0.00007 D37 3.13337 0.00031 0.00429 0.00517 0.00945 -3.14036 D38 3.13318 0.00003 0.00371 -0.00018 0.00340 3.13658 D39 -0.00334 -0.00005 -0.00003 -0.00027 -0.00037 -0.00370 D40 -0.00864 0.00017 0.00153 0.00374 0.00530 -0.00335 D41 -3.13634 -0.00010 -0.00235 -0.00108 -0.00341 -3.13975 D42 3.12786 0.00026 0.00529 0.00383 0.00908 3.13693 D43 0.00015 -0.00002 0.00140 -0.00100 0.00037 0.00053 D44 0.01183 -0.00030 -0.00576 -0.00376 -0.00949 0.00234 D45 -3.12563 -0.00023 -0.00283 -0.00495 -0.00780 -3.13343 D46 3.13953 -0.00002 -0.00187 0.00106 -0.00079 3.13874 D47 0.00207 0.00005 0.00106 -0.00013 0.00090 0.00297 D48 0.00685 -0.00012 0.00051 -0.00520 -0.00474 0.00211 D49 -3.12873 -0.00011 0.00032 -0.00391 -0.00371 -3.13243 D50 -3.13886 -0.00019 -0.00242 -0.00401 -0.00643 3.13789 D51 0.00875 -0.00018 -0.00261 -0.00273 -0.00539 0.00336 D52 -3.11184 -0.00076 -0.02107 -0.00851 -0.02988 3.14147 D53 0.00176 -0.00023 -0.01172 -0.00610 -0.01806 -0.01630 D54 -0.03611 0.00077 0.01252 0.01777 0.03028 -0.00583 D55 3.07749 0.00130 0.02187 0.02017 0.04210 3.11959 D56 3.12117 0.00014 0.01628 0.00784 0.02377 -3.13825 D57 -0.01106 0.00047 0.01834 0.01388 0.03194 0.02088 D58 0.04484 -0.00093 -0.01699 -0.01883 -0.03578 0.00906 D59 -3.08739 -0.00060 -0.01493 -0.01279 -0.02761 -3.11500 D60 0.00438 -0.00012 -0.00029 -0.00542 -0.00578 -0.00139 D61 3.13708 -0.00006 -0.00032 -0.00350 -0.00383 3.13325 D62 -3.10944 -0.00062 -0.00954 -0.00780 -0.01746 -3.12690 D63 0.02325 -0.00056 -0.00958 -0.00588 -0.01551 0.00774 D64 0.01944 -0.00042 -0.00781 -0.00616 -0.01394 0.00550 D65 3.13919 0.00001 -0.00081 0.00078 -0.00000 3.13919 D66 -3.11322 -0.00049 -0.00778 -0.00808 -0.01589 -3.12912 D67 0.00652 -0.00006 -0.00078 -0.00114 -0.00195 0.00457 D68 -0.01083 0.00029 0.00341 0.00509 0.00853 -0.00230 D69 3.11703 0.00037 0.00850 0.00555 0.01402 3.13106 D70 -3.13058 -0.00014 -0.00358 -0.00186 -0.00541 -3.13599 D71 -0.00272 -0.00006 0.00151 -0.00139 0.00009 -0.00263 D72 -0.02191 0.00044 0.00924 0.00765 0.01682 -0.00509 D73 3.11034 0.00012 0.00718 0.00166 0.00873 3.11907 D74 3.13336 0.00035 0.00417 0.00718 0.01135 -3.13848 D75 -0.01757 0.00003 0.00211 0.00120 0.00325 -0.01432 Item Value Threshold Converged? Maximum Force 0.014825 0.000450 NO RMS Force 0.002561 0.000300 NO Maximum Displacement 0.935951 0.001800 NO RMS Displacement 0.186883 0.001200 NO Predicted change in Energy=-5.301176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019011 -0.049841 -0.001482 2 6 0 0.047686 0.010579 1.556543 3 6 0 1.417066 -0.003618 2.207378 4 6 0 2.147928 1.175925 2.358981 5 6 0 3.405989 1.157259 2.954135 6 6 0 3.949852 -0.041633 3.405740 7 6 0 3.226041 -1.222145 3.262238 8 6 0 1.968842 -1.200816 2.668400 9 1 0 1.408175 -2.123084 2.568193 10 1 0 3.637904 -2.159258 3.617583 11 1 0 4.928522 -0.055288 3.870507 12 1 0 3.960667 2.081511 3.065751 13 1 0 1.728513 2.113303 2.013883 14 8 0 -0.671781 1.200511 1.892226 15 1 0 -0.633594 1.312127 2.850036 16 1 0 -0.505519 -0.867666 1.919869 17 6 0 0.806820 -1.198859 -0.624622 18 6 0 2.200222 -1.141470 -0.720866 19 6 0 2.920733 -2.186673 -1.287884 20 6 0 2.259383 -3.313272 -1.769370 21 6 0 0.873361 -3.379710 -1.683690 22 6 0 0.155019 -2.328958 -1.118474 23 1 0 -0.925297 -2.387934 -1.078810 24 1 0 0.345920 -4.246898 -2.063729 25 1 0 2.819397 -4.127649 -2.213548 26 1 0 3.999841 -2.117958 -1.359483 27 1 0 2.729189 -0.266747 -0.363870 28 8 0 -1.336359 -0.046203 -0.442954 29 1 0 -1.865077 -0.627296 0.116662 30 1 0 0.438667 0.888771 -0.372643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559460 0.000000 3 C 2.614528 1.516241 0.000000 4 C 3.406843 2.532381 1.395874 0.000000 5 C 4.654502 3.813966 2.420970 1.391860 0.000000 6 C 5.201994 4.318467 2.802236 2.413520 1.391788 7 C 4.723474 3.811948 2.422794 2.780098 2.406008 8 C 3.500693 2.528744 1.396525 2.403479 2.776249 9 H 3.582087 2.725232 2.149978 3.387398 3.860163 10 H 5.535671 4.673943 3.401115 3.863619 3.390167 11 H 6.252650 5.401974 3.885743 3.395924 2.151305 12 H 5.430215 4.677380 3.399187 2.146073 1.083682 13 H 3.415155 2.730528 2.148439 1.083364 2.147561 14 O 2.372068 1.430473 2.431569 2.858186 4.213993 15 H 3.226764 1.957369 2.519801 2.827818 4.043891 16 H 2.153035 1.099708 2.127339 3.377849 4.524370 17 C 1.526167 2.607011 3.133883 4.042284 5.011434 18 C 2.543000 3.338745 3.237692 3.854674 4.499296 19 C 3.826339 4.601422 4.386753 5.020351 5.423291 20 C 4.335282 5.196276 5.241930 6.099885 6.603927 21 C 3.827239 4.761818 5.180156 6.222662 6.964748 22 C 2.541760 3.555373 4.249854 5.324340 6.269662 23 H 2.742085 3.693866 4.687286 5.827882 6.898774 24 H 4.687751 5.596555 6.115156 7.225968 7.984228 25 H 5.418848 6.246672 6.206348 7.034685 7.414802 26 H 4.687033 5.352887 4.885044 5.301530 5.448578 27 H 2.742888 3.309887 2.898658 3.135775 3.673556 28 O 1.425461 2.432446 3.821966 4.635159 5.956375 29 H 1.974132 2.477661 3.941132 4.937997 6.246601 30 H 1.093099 2.155423 2.900022 3.235089 4.465931 6 7 8 9 10 6 C 0.000000 7 C 1.392159 0.000000 8 C 2.410763 1.390557 0.000000 9 H 3.390287 2.144300 1.083958 0.000000 10 H 2.150936 1.083550 2.146003 2.464593 0.000000 11 H 1.083508 2.151741 3.393671 4.285399 2.481200 12 H 2.150220 3.390048 3.859913 4.943824 4.288684 13 H 3.393429 3.863443 3.386670 4.284489 4.946959 14 O 5.019277 4.789490 3.652631 3.978623 5.730470 15 H 4.811387 4.635647 3.622229 4.006112 5.557457 16 H 4.768697 3.981476 2.606482 2.378786 4.660300 17 C 5.240385 4.578302 3.492033 3.377853 5.189769 18 C 4.615162 4.113871 3.397673 3.522615 4.682410 19 C 5.262166 4.661238 4.186908 4.142609 4.957691 20 C 6.351619 5.533924 4.923483 4.577724 5.679025 21 C 6.819813 5.886628 4.988822 4.465831 6.102106 22 C 6.332545 5.463227 4.347767 3.899270 5.881286 23 H 7.027332 6.118608 4.881277 4.337727 6.552191 24 H 7.783808 6.768320 5.857093 5.205159 6.890044 25 H 7.039165 6.212209 5.755277 5.373535 6.208591 26 H 5.198170 4.770907 4.603254 4.705677 4.990380 27 H 3.968709 3.782633 3.262710 3.713228 4.501037 28 O 6.538845 5.993896 4.683803 4.573064 6.759901 29 H 6.706298 6.013982 4.641037 4.354488 6.699713 30 H 5.241207 5.043589 3.994466 4.319692 5.953781 11 12 13 14 15 11 H 0.000000 12 H 2.479977 0.000000 13 H 4.288345 2.467782 0.000000 14 O 6.070752 4.859310 2.570876 0.000000 15 H 5.817931 4.663230 2.630700 0.965048 0.000000 16 H 5.830416 5.473345 3.726380 2.075033 2.373417 17 C 6.205027 5.858876 4.333779 3.778592 4.522509 18 C 5.450148 5.274963 4.277254 4.534482 5.177064 19 C 5.931528 6.184901 5.550932 5.873012 6.480526 20 C 7.038961 7.441535 6.636455 6.509473 7.148604 21 C 7.638404 7.868518 6.676565 6.012742 6.696187 22 C 7.269514 7.172373 5.658730 4.712226 5.443206 23 H 8.012751 7.811912 6.071951 4.665647 5.404754 24 H 8.589819 8.912167 7.680536 6.808785 7.483802 25 H 7.618940 8.229651 7.616474 7.578588 8.194766 26 H 5.698232 6.100800 5.868738 6.588618 7.138224 27 H 4.776163 4.335108 3.509943 4.336982 4.912265 28 O 7.606232 6.700498 4.482517 2.729290 3.630802 29 H 7.782771 7.069232 4.901450 2.813798 3.570608 30 H 6.249350 5.064550 2.976355 2.541635 3.422665 16 17 18 19 20 16 H 0.000000 17 C 2.882075 0.000000 18 C 3.790710 1.397901 0.000000 19 C 4.875312 2.425762 1.390358 0.000000 20 C 5.218827 2.809116 2.412382 1.392278 0.000000 21 C 4.604054 2.425318 2.774402 2.402442 1.390256 22 C 3.435582 1.394941 2.398140 2.774548 2.412651 23 H 3.388142 2.149515 3.383883 3.856963 3.387523 24 H 5.292751 3.402058 3.858160 3.387643 2.149336 25 H 6.226371 3.892682 3.395400 2.152791 1.083568 26 H 5.711011 3.402961 2.144758 1.083661 2.150808 27 H 4.004985 2.152284 1.082770 2.139300 3.387840 28 O 2.635912 2.440253 3.712715 4.839251 5.036118 29 H 2.271064 2.831115 4.182401 5.225742 5.270935 30 H 3.038449 2.134767 2.710390 4.056683 4.787799 21 22 23 24 25 21 C 0.000000 22 C 1.392682 0.000000 23 H 2.141184 1.082652 0.000000 24 H 1.083808 2.146728 2.458008 0.000000 25 H 2.151097 3.396084 4.282169 2.480878 0.000000 26 H 3.387034 3.858142 4.940510 4.287130 2.482284 27 H 3.857014 3.383562 4.285538 4.940758 4.282057 28 O 4.187428 2.809183 2.461095 4.806538 6.087981 29 H 4.279730 2.915820 2.326410 4.769080 6.294970 30 H 4.486394 3.315193 3.618821 5.407723 5.849896 26 27 28 29 30 26 H 0.000000 27 H 2.456172 0.000000 28 O 5.797174 4.072294 0.000000 29 H 6.228830 4.633377 0.964562 0.000000 30 H 4.764056 2.565500 2.007446 2.800913 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687573 1.532036 -0.442567 2 6 0 0.603474 1.549192 0.431974 3 6 0 1.523917 0.351540 0.300062 4 6 0 2.471889 0.288672 -0.722611 5 6 0 3.312373 -0.814382 -0.841492 6 6 0 3.215930 -1.869390 0.061133 7 6 0 2.276049 -1.813086 1.086588 8 6 0 1.438254 -0.709478 1.204046 9 1 0 0.714959 -0.669592 2.010408 10 1 0 2.198632 -2.626142 1.798646 11 1 0 3.871640 -2.727041 -0.030893 12 1 0 4.044086 -0.847978 -1.640138 13 1 0 2.555439 1.108538 -1.425831 14 8 0 1.275642 2.759681 0.072584 15 1 0 2.113920 2.788527 0.549841 16 1 0 0.277436 1.607798 1.480602 17 6 0 -1.549235 0.279415 -0.309657 18 6 0 -1.184674 -0.910500 -0.946308 19 6 0 -1.967481 -2.053338 -0.827014 20 6 0 -3.132453 -2.028117 -0.065015 21 6 0 -3.507995 -0.849141 0.568857 22 6 0 -2.723125 0.294488 0.443746 23 1 0 -3.041334 1.209702 0.926717 24 1 0 -4.417721 -0.813756 1.156892 25 1 0 -3.744702 -2.917384 0.027046 26 1 0 -1.670240 -2.963016 -1.335399 27 1 0 -0.289107 -0.943738 -1.553965 28 8 0 -1.441185 2.714030 -0.183918 29 1 0 -1.448653 2.897526 0.763000 30 1 0 -0.376113 1.619404 -1.486705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7468729 0.4360235 0.3100334 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.8770643332 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.26D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.001116 0.012474 -0.008023 Ang= -1.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14918700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 166. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1702 165. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 717. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 776 733. Error on total polarization charges = 0.01527 SCF Done: E(RB3LYP) = -692.568874220 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706118 -0.000914579 0.000861420 2 6 -0.000290278 -0.000052250 -0.001811811 3 6 0.001351337 -0.001431092 -0.002818015 4 6 0.000766157 0.000620944 -0.000315812 5 6 -0.000099846 0.000068785 -0.000136650 6 6 0.000027928 -0.000148967 -0.000122199 7 6 0.000116463 0.000206321 0.000157938 8 6 -0.000978680 0.000703295 0.000961732 9 1 -0.000072800 -0.000187237 -0.000264496 10 1 0.000014092 -0.000006442 -0.000006545 11 1 -0.000029319 -0.000010956 0.000059878 12 1 0.000051779 -0.000015709 0.000006820 13 1 0.000040216 -0.000221247 -0.000050469 14 8 -0.000994024 -0.000493827 0.000483101 15 1 -0.000364247 -0.000089942 0.000039987 16 1 -0.000145019 -0.000526025 -0.000812596 17 6 -0.000212376 -0.001519100 0.003928203 18 6 -0.000668054 0.001076794 -0.001627692 19 6 -0.000134042 0.000117367 -0.000220174 20 6 0.000133810 -0.000175749 0.000104341 21 6 0.000174753 0.000118346 0.000017893 22 6 -0.000412400 -0.000630068 0.000676650 23 1 0.000307289 0.000166743 -0.000156807 24 1 -0.000026137 0.000020841 0.000018527 25 1 0.000045696 0.000041491 -0.000040222 26 1 0.000021261 0.000034386 0.000054366 27 1 0.000183987 0.000433535 0.000487646 28 8 -0.000057726 0.001918536 -0.001329310 29 1 0.000564896 0.000210748 0.000526837 30 1 -0.000020831 0.000685059 0.001327459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928203 RMS 0.000787341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704826 RMS 0.000820496 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-03 DEPred=-5.30D-05 R= 2.64D+01 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 5.0454D-01 1.5574D+00 Trust test= 2.64D+01 RLast= 5.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00342 0.00542 0.01283 0.01431 Eigenvalues --- 0.01484 0.01606 0.02149 0.02157 0.02168 Eigenvalues --- 0.02172 0.02176 0.02185 0.02189 0.02191 Eigenvalues --- 0.02195 0.02197 0.02199 0.02199 0.02200 Eigenvalues --- 0.02203 0.02206 0.02214 0.04305 0.04487 Eigenvalues --- 0.05279 0.05878 0.08194 0.08337 0.15360 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.17723 0.18519 0.20238 0.21987 Eigenvalues --- 0.21994 0.22000 0.22000 0.23218 0.23461 Eigenvalues --- 0.23666 0.24478 0.25583 0.27646 0.30190 Eigenvalues --- 0.30825 0.34221 0.34567 0.35354 0.35380 Eigenvalues --- 0.35536 0.35544 0.35552 0.35561 0.35573 Eigenvalues --- 0.35579 0.35701 0.35729 0.41075 0.42374 Eigenvalues --- 0.42402 0.42474 0.42560 0.43114 0.46397 Eigenvalues --- 0.46533 0.46671 0.46841 0.46992 0.47030 Eigenvalues --- 0.47111 0.47203 0.53869 0.54522 RFO step: Lambda=-1.75368566D-03 EMin= 2.65176560D-03 Quartic linear search produced a step of -0.12462. Iteration 1 RMS(Cart)= 0.11852422 RMS(Int)= 0.00351743 Iteration 2 RMS(Cart)= 0.00644848 RMS(Int)= 0.00004387 Iteration 3 RMS(Cart)= 0.00001936 RMS(Int)= 0.00004278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94695 -0.00470 0.00191 -0.01747 -0.01556 2.93139 R2 2.88404 -0.00137 0.00082 -0.00479 -0.00396 2.88008 R3 2.69373 -0.00023 -0.00059 -0.00288 -0.00348 2.69026 R4 2.06566 0.00013 -0.00003 -0.00008 -0.00012 2.06554 R5 2.86528 -0.00002 0.00029 0.00010 0.00038 2.86566 R6 2.70320 0.00032 -0.00049 0.00086 0.00037 2.70357 R7 2.07815 0.00022 -0.00023 -0.00152 -0.00175 2.07639 R8 2.63782 0.00067 -0.00018 0.00123 0.00105 2.63887 R9 2.63905 -0.00064 0.00010 -0.00115 -0.00105 2.63800 R10 2.63023 -0.00011 0.00006 -0.00016 -0.00010 2.63014 R11 2.04726 -0.00019 -0.00000 -0.00082 -0.00082 2.04644 R12 2.63010 0.00005 -0.00006 0.00000 -0.00006 2.63004 R13 2.04786 0.00001 -0.00000 0.00004 0.00004 2.04790 R14 2.63080 -0.00008 0.00002 -0.00023 -0.00021 2.63058 R15 2.04753 -0.00000 0.00000 -0.00002 -0.00002 2.04751 R16 2.62777 0.00016 -0.00008 0.00039 0.00031 2.62808 R17 2.04761 0.00001 -0.00000 0.00004 0.00004 2.04765 R18 2.04838 0.00022 -0.00006 0.00101 0.00095 2.04933 R19 1.82368 0.00001 -0.00001 -0.00022 -0.00023 1.82344 R20 2.64165 -0.00047 0.00029 -0.00123 -0.00093 2.64072 R21 2.63606 0.00002 -0.00017 -0.00072 -0.00088 2.63518 R22 2.62740 -0.00011 -0.00001 -0.00022 -0.00023 2.62716 R23 2.04614 0.00060 -0.00026 0.00255 0.00229 2.04843 R24 2.63102 0.00003 0.00001 0.00020 0.00020 2.63122 R25 2.04782 0.00002 -0.00000 0.00009 0.00008 2.04791 R26 2.62720 0.00021 -0.00014 0.00062 0.00047 2.62767 R27 2.04765 0.00001 0.00001 0.00000 0.00001 2.04766 R28 2.63179 0.00014 0.00010 0.00036 0.00046 2.63225 R29 2.04810 -0.00001 0.00001 -0.00001 -0.00001 2.04809 R30 2.04592 -0.00032 0.00004 -0.00094 -0.00090 2.04501 R31 1.82276 -0.00014 0.00016 0.00095 0.00111 1.82387 A1 2.01264 -0.00411 0.00394 -0.02922 -0.02528 1.98736 A2 1.90372 0.00137 -0.00224 0.01017 0.00802 1.91173 A3 1.87435 0.00041 0.00095 -0.00410 -0.00312 1.87122 A4 1.94581 0.00227 -0.00202 0.01859 0.01657 1.96238 A5 1.88563 0.00143 0.00024 0.00779 0.00792 1.89355 A6 1.83142 -0.00120 -0.00125 -0.00176 -0.00308 1.82834 A7 2.03207 -0.00370 0.00400 -0.02783 -0.02381 2.00827 A8 1.83116 0.00113 -0.00161 0.00572 0.00419 1.83535 A9 1.86491 0.00053 0.00083 -0.00001 0.00084 1.86575 A10 1.94046 0.00191 -0.00129 0.01757 0.01628 1.95674 A11 1.88077 0.00105 -0.00023 0.00652 0.00625 1.88701 A12 1.91111 -0.00097 -0.00204 -0.00199 -0.00409 1.90702 A13 2.10782 0.00042 0.00007 0.00612 0.00619 2.11401 A14 2.10199 -0.00049 -0.00002 -0.00615 -0.00618 2.09582 A15 2.07337 0.00007 -0.00013 0.00002 -0.00011 2.07326 A16 2.10408 -0.00006 0.00006 -0.00023 -0.00017 2.10391 A17 2.08731 -0.00006 0.00003 0.00025 0.00028 2.08759 A18 2.09178 0.00012 -0.00009 -0.00001 -0.00010 2.09169 A19 2.09844 -0.00009 0.00002 0.00002 0.00003 2.09847 A20 2.08891 0.00010 -0.00002 0.00033 0.00031 2.08923 A21 2.09583 -0.00001 -0.00000 -0.00034 -0.00035 2.09548 A22 2.08729 0.00003 -0.00006 0.00004 -0.00002 2.08727 A23 2.09786 0.00001 0.00001 0.00013 0.00014 2.09800 A24 2.09803 -0.00004 0.00004 -0.00018 -0.00014 2.09789 A25 2.09563 0.00009 -0.00001 0.00003 0.00002 2.09566 A26 2.09664 -0.00005 0.00001 -0.00007 -0.00006 2.09658 A27 2.09090 -0.00004 0.00001 0.00004 0.00004 2.09094 A28 2.10754 -0.00004 0.00007 0.00010 0.00017 2.10771 A29 2.08807 -0.00006 0.00007 -0.00038 -0.00032 2.08775 A30 2.08755 0.00010 -0.00014 0.00031 0.00016 2.08772 A31 1.88516 0.00022 0.00035 0.00506 0.00541 1.89057 A32 2.10801 -0.00207 0.00112 -0.01271 -0.01165 2.09636 A33 2.10981 0.00163 -0.00101 0.01007 0.00898 2.11879 A34 2.06535 0.00043 -0.00035 0.00253 0.00213 2.06749 A35 2.11037 -0.00004 0.00007 -0.00032 -0.00024 2.11013 A36 2.09142 -0.00013 0.00024 -0.00096 -0.00072 2.09070 A37 2.08128 0.00018 -0.00034 0.00136 0.00101 2.08229 A38 2.09806 -0.00002 0.00006 -0.00081 -0.00075 2.09732 A39 2.08900 -0.00004 0.00002 0.00032 0.00033 2.08933 A40 2.09610 0.00006 -0.00008 0.00050 0.00042 2.09653 A41 2.08394 -0.00005 -0.00011 0.00014 0.00002 2.08397 A42 2.09950 -0.00003 0.00007 -0.00045 -0.00037 2.09913 A43 2.09971 0.00008 0.00001 0.00028 0.00029 2.10000 A44 2.09807 0.00009 -0.00001 0.00098 0.00097 2.09904 A45 2.09648 -0.00001 -0.00004 -0.00039 -0.00043 2.09604 A46 2.08861 -0.00008 0.00004 -0.00060 -0.00055 2.08805 A47 2.11053 -0.00042 0.00023 -0.00260 -0.00236 2.10817 A48 2.09141 0.00014 -0.00044 0.00009 -0.00035 2.09106 A49 2.08111 0.00028 0.00022 0.00249 0.00271 2.08382 A50 1.91768 -0.00127 -0.00043 -0.01644 -0.01687 1.90081 D1 0.92324 -0.00094 0.01437 0.00384 0.01824 0.94149 D2 3.07635 0.00001 0.01403 0.01293 0.02700 3.10335 D3 -1.17863 -0.00032 0.01133 0.01334 0.02470 -1.15394 D4 3.12796 0.00009 0.01276 0.01481 0.02758 -3.12764 D5 -1.00211 0.00104 0.01242 0.02390 0.03634 -0.96577 D6 1.02609 0.00071 0.00972 0.02432 0.03403 1.06012 D7 -1.17941 -0.00043 0.01069 0.01564 0.02630 -1.15312 D8 0.97370 0.00052 0.01035 0.02473 0.03505 1.00875 D9 3.00190 0.00019 0.00765 0.02515 0.03275 3.03465 D10 -1.35017 -0.00048 -0.02476 -0.14712 -0.17186 -1.52203 D11 1.79727 -0.00011 -0.01709 -0.12447 -0.14159 1.65568 D12 2.74994 -0.00096 -0.02310 -0.15319 -0.17620 2.57374 D13 -0.38580 -0.00059 -0.01544 -0.13054 -0.14592 -0.53173 D14 0.74631 -0.00158 -0.02066 -0.16567 -0.18638 0.55993 D15 -2.38943 -0.00121 -0.01300 -0.14302 -0.15611 -2.54554 D16 -0.73837 0.00125 -0.00255 0.01379 0.01121 -0.72717 D17 1.50418 -0.00137 -0.00064 -0.00265 -0.00325 1.50093 D18 -2.74212 0.00076 -0.00204 0.01479 0.01274 -2.72938 D19 1.47078 -0.00021 -0.00678 -0.08920 -0.09601 1.37478 D20 -1.67251 -0.00037 -0.01138 -0.09839 -0.10980 -1.78232 D21 -0.62464 -0.00053 -0.00651 -0.09041 -0.09685 -0.72149 D22 2.51524 -0.00069 -0.01111 -0.09960 -0.11064 2.40460 D23 -2.71902 -0.00115 -0.00315 -0.10252 -0.10572 -2.82474 D24 0.42087 -0.00131 -0.00775 -0.11172 -0.11951 0.30136 D25 -3.07994 0.00092 -0.00155 -0.00441 -0.00599 -3.08592 D26 -0.86912 -0.00170 0.00151 -0.02410 -0.02255 -0.89167 D27 1.20716 0.00017 -0.00080 -0.00642 -0.00723 1.19993 D28 -3.13883 -0.00007 -0.00116 -0.00319 -0.00439 3.13996 D29 0.00769 -0.00015 -0.00238 -0.00665 -0.00906 -0.00138 D30 0.00444 0.00008 0.00337 0.00587 0.00924 0.01368 D31 -3.13223 0.00001 0.00215 0.00240 0.00456 -3.12766 D32 3.13781 0.00012 0.00166 0.00445 0.00607 -3.13931 D33 -0.01084 0.00020 0.00179 0.00789 0.00965 -0.00120 D34 -0.00546 -0.00004 -0.00285 -0.00456 -0.00740 -0.01286 D35 3.12908 0.00005 -0.00272 -0.00111 -0.00382 3.12525 D36 -0.00007 -0.00007 -0.00165 -0.00346 -0.00511 -0.00519 D37 -3.14036 -0.00005 -0.00118 -0.00266 -0.00384 3.13899 D38 3.13658 0.00000 -0.00042 0.00001 -0.00043 3.13615 D39 -0.00370 0.00003 0.00005 0.00081 0.00085 -0.00286 D40 -0.00335 0.00001 -0.00066 -0.00036 -0.00102 -0.00436 D41 -3.13975 0.00005 0.00042 0.00183 0.00226 -3.13750 D42 3.13693 -0.00001 -0.00113 -0.00116 -0.00230 3.13464 D43 0.00053 0.00002 -0.00005 0.00102 0.00098 0.00150 D44 0.00234 0.00003 0.00118 0.00167 0.00286 0.00520 D45 -3.13343 -0.00001 0.00097 0.00081 0.00177 -3.13166 D46 3.13874 -0.00000 0.00010 -0.00052 -0.00041 3.13833 D47 0.00297 -0.00004 -0.00011 -0.00138 -0.00150 0.00148 D48 0.00211 -0.00002 0.00059 0.00083 0.00141 0.00351 D49 -3.13243 -0.00010 0.00046 -0.00262 -0.00217 -3.13460 D50 3.13789 0.00002 0.00080 0.00169 0.00249 3.14038 D51 0.00336 -0.00006 0.00067 -0.00175 -0.00109 0.00227 D52 3.14147 0.00022 0.00372 0.01180 0.01533 -3.12639 D53 -0.01630 0.00034 0.00225 0.01708 0.01917 0.00287 D54 -0.00583 -0.00014 -0.00377 -0.01026 -0.01403 -0.01986 D55 3.11959 -0.00001 -0.00525 -0.00498 -0.01019 3.10939 D56 -3.13825 -0.00021 -0.00296 -0.01118 -0.01436 3.13058 D57 0.02088 -0.00013 -0.00398 -0.00978 -0.01394 0.00694 D58 0.00906 0.00016 0.00446 0.01098 0.01547 0.02453 D59 -3.11500 0.00024 0.00344 0.01238 0.01589 -3.09911 D60 -0.00139 0.00002 0.00072 0.00285 0.00353 0.00214 D61 3.13325 0.00008 0.00048 0.00425 0.00472 3.13797 D62 -3.12690 -0.00011 0.00218 -0.00237 -0.00028 -3.12718 D63 0.00774 -0.00005 0.00193 -0.00098 0.00091 0.00866 D64 0.00550 0.00008 0.00174 0.00401 0.00577 0.01127 D65 3.13919 -0.00000 0.00000 -0.00048 -0.00046 3.13873 D66 -3.12912 0.00002 0.00198 0.00262 0.00457 -3.12454 D67 0.00457 -0.00006 0.00024 -0.00188 -0.00166 0.00291 D68 -0.00230 -0.00006 -0.00106 -0.00328 -0.00432 -0.00662 D69 3.13106 -0.00010 -0.00175 -0.00488 -0.00664 3.12442 D70 -3.13599 0.00003 0.00067 0.00122 0.00191 -3.13407 D71 -0.00263 -0.00001 -0.00001 -0.00038 -0.00041 -0.00304 D72 -0.00509 -0.00007 -0.00210 -0.00433 -0.00646 -0.01155 D73 3.11907 -0.00014 -0.00109 -0.00574 -0.00691 3.11217 D74 -3.13848 -0.00003 -0.00141 -0.00275 -0.00415 3.14055 D75 -0.01432 -0.00010 -0.00041 -0.00416 -0.00460 -0.01892 Item Value Threshold Converged? Maximum Force 0.004705 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.428609 0.001800 NO RMS Displacement 0.117699 0.001200 NO Predicted change in Energy=-1.210228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031369 -0.014495 -0.002654 2 6 0 0.026367 -0.002159 1.548516 3 6 0 1.397428 -0.033916 2.195653 4 6 0 2.180803 1.118711 2.283902 5 6 0 3.436769 1.076258 2.882132 6 6 0 3.923648 -0.117853 3.405614 7 6 0 3.144444 -1.269031 3.331992 8 6 0 1.890182 -1.224425 2.732878 9 1 0 1.286630 -2.124157 2.685361 10 1 0 3.511148 -2.201279 3.744991 11 1 0 4.899865 -0.149564 3.874617 12 1 0 4.034252 1.978447 2.941095 13 1 0 1.806031 2.052349 1.883151 14 8 0 -0.713259 1.167635 1.910936 15 1 0 -0.701967 1.247849 2.872454 16 1 0 -0.525515 -0.895069 1.873257 17 6 0 0.823128 -1.167721 -0.607618 18 6 0 2.195494 -1.033245 -0.834054 19 6 0 2.930246 -2.068032 -1.401601 20 6 0 2.302557 -3.259191 -1.756392 21 6 0 0.934412 -3.397631 -1.550204 22 6 0 0.200504 -2.356590 -0.986422 23 1 0 -0.868071 -2.469020 -0.857543 24 1 0 0.431590 -4.313926 -1.836919 25 1 0 2.873108 -4.065827 -2.201304 26 1 0 3.993027 -1.941670 -1.571738 27 1 0 2.695723 -0.106977 -0.575573 28 8 0 -1.307652 0.036433 -0.483413 29 1 0 -1.856559 -0.544410 0.057735 30 1 0 0.481417 0.925515 -0.332147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551227 0.000000 3 C 2.588252 1.516444 0.000000 4 C 3.336550 2.537467 1.396429 0.000000 5 C 4.594397 3.817376 2.421291 1.391809 0.000000 6 C 5.174631 4.318680 2.802292 2.413470 1.391756 7 C 4.731274 3.808956 2.422569 2.780001 2.405869 8 C 3.521683 2.523975 1.395969 2.403399 2.776211 9 H 3.640299 2.717269 2.149697 3.387759 3.860631 10 H 5.561989 4.669510 3.400841 3.863539 3.390030 11 H 6.225249 5.402171 3.885789 3.395908 2.151352 12 H 5.353554 4.682437 3.399725 2.146234 1.083701 13 H 3.313236 2.738648 2.148748 1.082929 2.147096 14 O 2.369331 1.430669 2.445360 2.918406 4.263133 15 H 3.224522 1.961072 2.551164 2.945069 4.142303 16 H 2.145827 1.098780 2.131486 3.398249 4.539125 17 C 1.524071 2.577261 3.077931 3.928351 4.903561 18 C 2.532294 3.383030 3.288570 3.788507 4.449809 19 C 3.818056 4.626395 4.407652 4.929496 5.337929 20 C 4.331506 5.168338 5.180764 5.958593 6.449686 21 C 3.828316 4.685706 5.055730 6.054024 6.776656 22 C 2.545940 3.464040 4.117407 5.166655 6.101112 23 H 2.750367 3.560132 4.514889 5.660047 6.714597 24 H 4.691462 5.496973 5.959276 7.039493 7.768824 25 H 5.415056 6.219202 6.145500 6.890268 7.252590 26 H 4.676619 5.406670 4.956803 5.245575 5.408721 27 H 2.726824 3.412946 3.061143 3.153419 3.728929 28 O 1.423622 2.431015 3.807860 4.582432 5.909117 29 H 1.961818 2.462088 3.926796 4.901233 6.214749 30 H 1.093037 2.145821 2.854708 3.125533 4.369030 6 7 8 9 10 6 C 0.000000 7 C 1.392045 0.000000 8 C 2.410821 1.390719 0.000000 9 H 3.390853 2.144958 1.084459 0.000000 10 H 2.150813 1.083571 2.146193 2.465206 0.000000 11 H 1.083498 2.151546 3.393683 4.285885 2.480902 12 H 2.149996 3.389789 3.859893 4.944308 4.288356 13 H 3.392929 3.862907 3.386202 4.284451 4.946435 14 O 5.038595 4.778975 3.629799 3.928763 5.706044 15 H 4.852392 4.619603 3.584809 3.919177 5.514357 16 H 4.769406 3.966907 2.585153 2.335389 4.637264 17 C 5.178945 4.573761 3.507240 3.460247 5.219089 18 C 4.668966 4.279257 3.585076 3.795050 4.905395 19 C 5.281984 4.805328 4.345955 4.405437 5.180985 20 C 6.256376 5.528215 4.946097 4.695698 5.731063 21 C 6.652263 5.766369 4.897051 4.436869 6.009152 22 C 6.177680 5.338377 4.239104 3.836103 5.776742 23 H 6.831037 5.923888 4.695541 4.160990 6.358660 24 H 7.568728 6.583965 5.705747 5.096783 6.716001 25 H 6.937410 6.205889 5.778050 5.492403 6.264348 26 H 5.301430 5.021862 4.844184 5.047849 5.344830 27 H 4.166265 4.101314 3.583773 4.085125 4.870142 28 O 6.520340 6.006888 4.707487 4.630289 6.790256 29 H 6.693358 6.021284 4.653695 4.390861 6.719624 30 H 5.187334 5.033255 4.000155 4.365115 5.964827 11 12 13 14 15 11 H 0.000000 12 H 2.479753 0.000000 13 H 4.287909 2.467726 0.000000 14 O 6.090830 4.925190 2.670265 0.000000 15 H 5.859830 4.792729 2.813538 0.964924 0.000000 16 H 5.830606 5.494437 3.758122 2.071572 2.370997 17 C 6.143847 5.727394 4.187945 3.762643 4.502421 18 C 5.501463 5.167501 4.129864 4.565051 5.228468 19 C 5.949655 6.037534 5.388042 5.892161 6.515795 20 C 6.937150 7.245550 6.457962 6.491628 7.125082 21 C 7.463474 7.660482 6.499995 5.961205 6.619526 22 C 7.112289 6.993965 5.500083 4.652935 5.356991 23 H 7.812957 7.631669 5.924948 4.573150 5.268357 24 H 8.362358 8.683464 7.500498 6.738294 7.375398 25 H 7.507441 8.020334 7.433270 7.560533 8.170638 26 H 5.804893 5.977848 5.715890 6.629172 7.208803 27 H 4.966311 4.302046 3.391101 4.407779 5.026802 28 O 7.586849 6.635858 4.399951 2.714006 3.618872 29 H 7.770055 7.027107 4.846635 2.769944 3.530995 30 H 6.194783 4.944230 2.816364 2.552899 3.431292 16 17 18 19 20 16 H 0.000000 17 C 2.836885 0.000000 18 C 3.840901 1.397407 0.000000 19 C 4.903348 2.425060 1.390235 0.000000 20 C 5.173144 2.807604 2.411847 1.392383 0.000000 21 C 4.484896 2.423500 2.773719 2.402763 1.390503 22 C 3.292554 1.394476 2.398843 2.776172 2.413747 23 H 3.170479 2.148487 3.383406 3.857979 3.388980 24 H 5.135177 3.400455 3.857456 3.387746 2.149295 25 H 6.181132 3.891179 3.394861 2.152667 1.083575 26 H 5.777594 3.402468 2.144887 1.083706 2.151197 27 H 4.122406 2.152398 1.083980 2.140808 3.389007 28 O 2.652042 2.450640 3.679564 4.819918 5.051259 29 H 2.278325 2.830536 4.177725 5.231117 5.287659 30 H 3.031872 2.138759 2.650795 4.012707 4.780878 21 22 23 24 25 21 C 0.000000 22 C 1.392925 0.000000 23 H 2.142672 1.082175 0.000000 24 H 1.083805 2.146605 2.460077 0.000000 25 H 2.151501 3.397093 4.283912 2.480995 0.000000 26 H 3.387538 3.859791 4.941503 4.287395 2.482461 27 H 3.857528 3.384623 4.284785 4.941226 4.283335 28 O 4.237651 2.872996 2.571088 4.876737 6.103968 29 H 4.303006 2.933558 2.349248 4.799437 6.314537 30 H 4.514251 3.358452 3.690532 5.451474 5.841868 26 27 28 29 30 26 H 0.000000 27 H 2.457935 0.000000 28 O 5.761470 4.007002 0.000000 29 H 6.230985 4.616893 0.965152 0.000000 30 H 4.699866 2.455290 2.003526 2.789054 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672890 1.538073 -0.462604 2 6 0 0.595820 1.560300 0.429690 3 6 0 1.498908 0.349824 0.292648 4 6 0 2.376057 0.222150 -0.786390 5 6 0 3.201008 -0.893132 -0.899228 6 6 0 3.164384 -1.892675 0.068532 7 6 0 2.301077 -1.767839 1.153385 8 6 0 1.476978 -0.653015 1.263505 9 1 0 0.811965 -0.560145 2.115082 10 1 0 2.272169 -2.536421 1.916650 11 1 0 3.809514 -2.758890 -0.017763 12 1 0 3.874852 -0.979414 -1.743560 13 1 0 2.413340 0.998560 -1.540401 14 8 0 1.269797 2.776100 0.091461 15 1 0 2.096943 2.812369 0.587035 16 1 0 0.252336 1.614096 1.472016 17 6 0 -1.521240 0.282795 -0.297162 18 6 0 -1.245733 -0.855138 -1.060018 19 6 0 -2.020147 -2.002962 -0.935377 20 6 0 -3.089423 -2.032234 -0.044016 21 6 0 -3.382221 -0.900067 0.708291 22 6 0 -2.607479 0.250014 0.576665 23 1 0 -2.864543 1.131954 1.148681 24 1 0 -4.221705 -0.905207 1.393765 25 1 0 -3.695758 -2.925076 0.052554 26 1 0 -1.791330 -2.873411 -1.539016 27 1 0 -0.424965 -0.843123 -1.767980 28 8 0 -1.421585 2.731050 -0.255333 29 1 0 -1.430483 2.934794 0.688027 30 1 0 -0.338621 1.596152 -1.501652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7267713 0.4441742 0.3180192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1052.1452151774 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.32D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 0.002211 -0.006806 0.001391 Ang= 0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14878587. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2226 44. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 497. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2035 1502. Error on total polarization charges = 0.01529 SCF Done: E(RB3LYP) = -692.570114618 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002402391 0.000826113 0.001552052 2 6 -0.000511168 0.000236211 -0.001839371 3 6 -0.000504500 -0.000911113 0.000263443 4 6 0.000522159 -0.000022734 -0.000832089 5 6 -0.000547232 0.000418346 -0.000285060 6 6 -0.000230038 -0.000495606 0.000202280 7 6 0.000607530 0.000129112 0.000022957 8 6 -0.000464744 0.000379311 0.000344557 9 1 0.000045367 0.000084711 -0.000200206 10 1 0.000019920 0.000007648 0.000011517 11 1 0.000007520 -0.000006268 -0.000025039 12 1 0.000003653 -0.000001338 -0.000007446 13 1 -0.000268768 0.000301610 0.000023640 14 8 0.000525372 0.000543430 0.001237980 15 1 0.000154164 -0.000332741 0.000162560 16 1 0.000209618 -0.001110580 0.000021931 17 6 -0.000132586 0.001492345 -0.001110625 18 6 -0.000369998 0.000263741 -0.000487446 19 6 0.000144360 -0.000361914 0.000274184 20 6 0.000142497 0.000382818 -0.000076777 21 6 -0.000690128 -0.000093301 0.000228438 22 6 0.000823967 -0.000260344 0.001380778 23 1 -0.000648810 -0.000363576 -0.000102151 24 1 0.000010204 -0.000006421 -0.000004732 25 1 -0.000067003 0.000005917 0.000009989 26 1 -0.000021295 0.000001952 -0.000062689 27 1 -0.000242432 -0.000046688 0.000363240 28 8 -0.000853768 -0.001836005 -0.000798064 29 1 -0.000773767 0.000917523 -0.000712167 30 1 0.000707515 -0.000142159 0.000444316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402391 RMS 0.000631406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360612 RMS 0.000574289 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.24D-03 DEPred=-1.21D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 8.4853D-01 1.4808D+00 Trust test= 1.02D+00 RLast= 4.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00234 0.00313 0.00535 0.01276 0.01416 Eigenvalues --- 0.01491 0.01689 0.02146 0.02149 0.02169 Eigenvalues --- 0.02170 0.02176 0.02185 0.02190 0.02192 Eigenvalues --- 0.02195 0.02197 0.02199 0.02199 0.02200 Eigenvalues --- 0.02203 0.02206 0.02222 0.04425 0.04634 Eigenvalues --- 0.05317 0.05862 0.08113 0.08360 0.15959 Eigenvalues --- 0.15978 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16346 0.18076 0.18767 0.19960 0.20529 Eigenvalues --- 0.21992 0.21999 0.22001 0.22045 0.23444 Eigenvalues --- 0.23481 0.24806 0.25935 0.27996 0.29996 Eigenvalues --- 0.30885 0.34222 0.34568 0.35365 0.35388 Eigenvalues --- 0.35536 0.35545 0.35552 0.35561 0.35573 Eigenvalues --- 0.35579 0.35705 0.35916 0.41114 0.42369 Eigenvalues --- 0.42395 0.42504 0.42558 0.43075 0.46347 Eigenvalues --- 0.46499 0.46671 0.46836 0.46989 0.47051 Eigenvalues --- 0.47106 0.47179 0.53852 0.54524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.08646838D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.18087 -1.18087 Iteration 1 RMS(Cart)= 0.10803962 RMS(Int)= 0.00480114 Iteration 2 RMS(Cart)= 0.01175233 RMS(Int)= 0.00008536 Iteration 3 RMS(Cart)= 0.00009155 RMS(Int)= 0.00007254 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93139 -0.00092 -0.01837 0.00541 -0.01297 2.91843 R2 2.88008 -0.00145 -0.00468 -0.00454 -0.00921 2.87086 R3 2.69026 0.00201 -0.00410 0.00783 0.00372 2.69398 R4 2.06554 0.00003 -0.00014 -0.00004 -0.00018 2.06536 R5 2.86566 -0.00095 0.00045 -0.00469 -0.00424 2.86142 R6 2.70357 0.00018 0.00044 0.00029 0.00073 2.70430 R7 2.07639 0.00080 -0.00207 0.00337 0.00130 2.07769 R8 2.63887 0.00003 0.00124 -0.00082 0.00042 2.63929 R9 2.63800 -0.00039 -0.00124 -0.00043 -0.00167 2.63633 R10 2.63014 -0.00054 -0.00011 -0.00165 -0.00176 2.62837 R11 2.04644 0.00035 -0.00097 0.00183 0.00086 2.04729 R12 2.63004 0.00042 -0.00007 0.00129 0.00121 2.63125 R13 2.04790 0.00000 0.00004 -0.00001 0.00003 2.04793 R14 2.63058 -0.00020 -0.00025 -0.00047 -0.00072 2.62986 R15 2.04751 -0.00001 -0.00002 -0.00002 -0.00004 2.04747 R16 2.62808 0.00037 0.00036 0.00103 0.00139 2.62947 R17 2.04765 0.00000 0.00005 -0.00001 0.00004 2.04769 R18 2.04933 -0.00009 0.00112 -0.00080 0.00032 2.04965 R19 1.82344 0.00013 -0.00028 0.00038 0.00010 1.82354 R20 2.64072 -0.00063 -0.00110 -0.00149 -0.00256 2.63816 R21 2.63518 0.00010 -0.00104 0.00033 -0.00067 2.63451 R22 2.62716 0.00013 -0.00027 0.00059 0.00032 2.62748 R23 2.04843 -0.00007 0.00270 -0.00137 0.00133 2.04975 R24 2.63122 -0.00000 0.00024 0.00001 0.00022 2.63144 R25 2.04791 -0.00001 0.00010 -0.00008 0.00002 2.04792 R26 2.62767 0.00024 0.00055 0.00057 0.00109 2.62876 R27 2.04766 -0.00004 0.00002 -0.00019 -0.00018 2.04748 R28 2.63225 -0.00047 0.00054 -0.00175 -0.00121 2.63104 R29 2.04809 0.00000 -0.00001 0.00003 0.00002 2.04812 R30 2.04501 0.00067 -0.00106 0.00336 0.00229 2.04731 R31 1.82387 -0.00051 0.00132 -0.00143 -0.00011 1.82376 A1 1.98736 -0.00183 -0.02986 -0.00434 -0.03421 1.95314 A2 1.91173 0.00208 0.00947 0.01033 0.01982 1.93156 A3 1.87122 0.00021 -0.00369 0.00773 0.00385 1.87507 A4 1.96238 -0.00076 0.01956 -0.01903 0.00069 1.96307 A5 1.89355 0.00067 0.00936 -0.00301 0.00608 1.89963 A6 1.82834 -0.00022 -0.00364 0.01067 0.00682 1.83516 A7 2.00827 -0.00152 -0.02811 -0.00194 -0.03004 1.97823 A8 1.83535 0.00236 0.00495 0.01477 0.01974 1.85510 A9 1.86575 -0.00005 0.00099 0.00353 0.00436 1.87011 A10 1.95674 -0.00130 0.01923 -0.02181 -0.00245 1.95429 A11 1.88701 0.00067 0.00738 -0.00260 0.00462 1.89164 A12 1.90702 -0.00007 -0.00483 0.01010 0.00507 1.91210 A13 2.11401 -0.00170 0.00731 -0.01160 -0.00433 2.10968 A14 2.09582 0.00133 -0.00729 0.00972 0.00239 2.09821 A15 2.07326 0.00037 -0.00013 0.00211 0.00196 2.07522 A16 2.10391 -0.00007 -0.00020 -0.00056 -0.00077 2.10314 A17 2.08759 -0.00005 0.00033 -0.00023 0.00009 2.08767 A18 2.09169 0.00012 -0.00011 0.00079 0.00066 2.09234 A19 2.09847 -0.00009 0.00004 -0.00049 -0.00045 2.09802 A20 2.08923 0.00004 0.00037 -0.00000 0.00037 2.08959 A21 2.09548 0.00005 -0.00041 0.00050 0.00009 2.09557 A22 2.08727 0.00013 -0.00002 0.00103 0.00100 2.08827 A23 2.09800 -0.00007 0.00016 -0.00062 -0.00046 2.09754 A24 2.09789 -0.00006 -0.00016 -0.00037 -0.00053 2.09736 A25 2.09566 -0.00011 0.00003 -0.00064 -0.00062 2.09504 A26 2.09658 0.00003 -0.00007 0.00009 0.00001 2.09659 A27 2.09094 0.00008 0.00005 0.00054 0.00059 2.09153 A28 2.10771 -0.00023 0.00020 -0.00131 -0.00112 2.10660 A29 2.08775 0.00001 -0.00037 -0.00007 -0.00046 2.08729 A30 2.08772 0.00022 0.00019 0.00139 0.00157 2.08929 A31 1.89057 -0.00067 0.00638 -0.00758 -0.00120 1.88937 A32 2.09636 0.00035 -0.01376 0.00819 -0.00590 2.09045 A33 2.11879 -0.00070 0.01061 -0.00765 0.00262 2.12142 A34 2.06749 0.00036 0.00252 0.00150 0.00382 2.07131 A35 2.11013 -0.00018 -0.00028 -0.00117 -0.00142 2.10871 A36 2.09070 -0.00023 -0.00085 -0.00181 -0.00272 2.08798 A37 2.08229 0.00041 0.00119 0.00307 0.00420 2.08650 A38 2.09732 -0.00011 -0.00088 -0.00040 -0.00129 2.09603 A39 2.08933 0.00008 0.00039 0.00058 0.00097 2.09030 A40 2.09653 0.00003 0.00050 -0.00019 0.00031 2.09683 A41 2.08397 0.00019 0.00003 0.00173 0.00170 2.08567 A42 2.09913 -0.00004 -0.00044 -0.00009 -0.00052 2.09861 A43 2.10000 -0.00015 0.00034 -0.00148 -0.00113 2.09887 A44 2.09904 -0.00024 0.00114 -0.00188 -0.00076 2.09828 A45 2.09604 0.00010 -0.00051 0.00071 0.00020 2.09625 A46 2.08805 0.00013 -0.00065 0.00122 0.00057 2.08862 A47 2.10817 -0.00001 -0.00279 0.00086 -0.00188 2.10629 A48 2.09106 0.00036 -0.00042 0.00328 0.00283 2.09389 A49 2.08382 -0.00034 0.00320 -0.00417 -0.00099 2.08283 A50 1.90081 0.00225 -0.01992 0.02687 0.00695 1.90776 D1 0.94149 0.00061 0.02154 0.06538 0.08714 1.02863 D2 3.10335 -0.00027 0.03188 0.04731 0.07925 -3.10058 D3 -1.15394 0.00074 0.02916 0.06736 0.09664 -1.05729 D4 -3.12764 -0.00012 0.03257 0.04498 0.07755 -3.05010 D5 -0.96577 -0.00100 0.04291 0.02690 0.06965 -0.89612 D6 1.06012 0.00001 0.04019 0.04695 0.08705 1.14717 D7 -1.15312 0.00075 0.03105 0.06649 0.09758 -1.05554 D8 1.00875 -0.00013 0.04139 0.04842 0.08969 1.09844 D9 3.03465 0.00088 0.03867 0.06846 0.10708 -3.14146 D10 -1.52203 0.00014 -0.20295 0.01090 -0.19203 -1.71406 D11 1.65568 -0.00036 -0.16720 -0.05651 -0.22367 1.43201 D12 2.57374 -0.00056 -0.20807 0.01623 -0.19182 2.38193 D13 -0.53173 -0.00107 -0.17232 -0.05118 -0.22345 -0.75518 D14 0.55993 -0.00028 -0.22010 0.01582 -0.20435 0.35558 D15 -2.54554 -0.00079 -0.18435 -0.05158 -0.23598 -2.78153 D16 -0.72717 0.00104 0.01323 0.02486 0.03812 -0.68905 D17 1.50093 -0.00031 -0.00383 0.01273 0.00894 1.50987 D18 -2.72938 -0.00003 0.01504 0.00580 0.02076 -2.70862 D19 1.37478 0.00022 -0.11337 0.01179 -0.10158 1.27320 D20 -1.78232 0.00031 -0.12966 0.02967 -0.09999 -1.88231 D21 -0.72149 -0.00078 -0.11436 0.01052 -0.10381 -0.82530 D22 2.40460 -0.00068 -0.13065 0.02840 -0.10223 2.30238 D23 -2.82474 -0.00033 -0.12484 0.01318 -0.11169 -2.93643 D24 0.30136 -0.00023 -0.14113 0.03106 -0.11011 0.19125 D25 -3.08592 0.00069 -0.00707 0.01299 0.00595 -3.07997 D26 -0.89167 -0.00038 -0.02663 0.00719 -0.01942 -0.91109 D27 1.19993 -0.00042 -0.00854 -0.00319 -0.01178 1.18815 D28 3.13996 -0.00000 -0.00518 0.00483 -0.00041 3.13956 D29 -0.00138 0.00015 -0.01070 0.01765 0.00690 0.00553 D30 0.01368 -0.00010 0.01091 -0.01289 -0.00198 0.01170 D31 -3.12766 0.00005 0.00539 -0.00007 0.00533 -3.12233 D32 -3.13931 -0.00004 0.00716 -0.01058 -0.00347 3.14040 D33 -0.00120 0.00006 0.01139 -0.00635 0.00499 0.00379 D34 -0.01286 0.00003 -0.00874 0.00677 -0.00197 -0.01483 D35 3.12525 0.00013 -0.00451 0.01099 0.00649 3.13174 D36 -0.00519 0.00008 -0.00604 0.00890 0.00285 -0.00234 D37 3.13899 0.00007 -0.00453 0.00689 0.00236 3.14135 D38 3.13615 -0.00007 -0.00051 -0.00395 -0.00448 3.13167 D39 -0.00286 -0.00008 0.00100 -0.00596 -0.00497 -0.00783 D40 -0.00436 0.00002 -0.00120 0.00146 0.00027 -0.00410 D41 -3.13750 -0.00004 0.00266 -0.00424 -0.00157 -3.13907 D42 3.13464 0.00003 -0.00271 0.00347 0.00076 3.13539 D43 0.00150 -0.00003 0.00115 -0.00223 -0.00108 0.00042 D44 0.00520 -0.00009 0.00338 -0.00757 -0.00419 0.00101 D45 -3.13166 -0.00005 0.00210 -0.00414 -0.00206 -3.13371 D46 3.13833 -0.00003 -0.00049 -0.00187 -0.00235 3.13598 D47 0.00148 0.00001 -0.00177 0.00156 -0.00022 0.00126 D48 0.00351 0.00006 0.00166 0.00342 0.00507 0.00858 D49 -3.13460 -0.00004 -0.00256 -0.00080 -0.00339 -3.13800 D50 3.14038 0.00002 0.00294 -0.00000 0.00294 -3.13987 D51 0.00227 -0.00008 -0.00129 -0.00422 -0.00552 -0.00326 D52 -3.12639 -0.00033 0.01810 -0.04131 -0.02334 3.13346 D53 0.00287 -0.00014 0.02264 -0.03251 -0.01000 -0.00713 D54 -0.01986 0.00014 -0.01657 0.02393 0.00737 -0.01249 D55 3.10939 0.00033 -0.01204 0.03274 0.02071 3.13010 D56 3.13058 0.00031 -0.01696 0.03777 0.02067 -3.13193 D57 0.00694 0.00034 -0.01647 0.03955 0.02298 0.02992 D58 0.02453 -0.00019 0.01827 -0.02869 -0.01043 0.01410 D59 -3.09911 -0.00016 0.01876 -0.02691 -0.00812 -3.10723 D60 0.00214 0.00003 0.00417 -0.00259 0.00155 0.00369 D61 3.13797 -0.00001 0.00557 -0.00519 0.00038 3.13836 D62 -3.12718 -0.00016 -0.00033 -0.01132 -0.01172 -3.13890 D63 0.00866 -0.00019 0.00108 -0.01392 -0.01289 -0.00424 D64 0.01127 -0.00014 0.00681 -0.01437 -0.00756 0.00371 D65 3.13873 -0.00003 -0.00054 -0.00135 -0.00188 3.13685 D66 -3.12454 -0.00011 0.00540 -0.01176 -0.00639 -3.13094 D67 0.00291 0.00001 -0.00195 0.00126 -0.00071 0.00221 D68 -0.00662 0.00009 -0.00510 0.00961 0.00453 -0.00209 D69 3.12442 0.00011 -0.00784 0.01382 0.00597 3.13039 D70 -3.13407 -0.00003 0.00226 -0.00343 -0.00116 -3.13523 D71 -0.00304 -0.00000 -0.00048 0.00077 0.00028 -0.00275 D72 -0.01155 0.00009 -0.00763 0.01225 0.00460 -0.00695 D73 3.11217 0.00006 -0.00816 0.01055 0.00234 3.11451 D74 3.14055 0.00006 -0.00491 0.00806 0.00316 -3.13947 D75 -0.01892 0.00004 -0.00543 0.00636 0.00091 -0.01801 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.522220 0.001800 NO RMS Displacement 0.116400 0.001200 NO Predicted change in Energy=-7.209645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087879 0.049678 -0.015577 2 6 0 0.018318 -0.045597 1.524277 3 6 0 1.380076 -0.074172 2.185790 4 6 0 2.168164 1.076885 2.253782 5 6 0 3.416870 1.042382 2.865400 6 6 0 3.892978 -0.142910 3.419637 7 6 0 3.110622 -1.292439 3.362872 8 6 0 1.860164 -1.254525 2.753719 9 1 0 1.253455 -2.152778 2.715451 10 1 0 3.470429 -2.217227 3.798161 11 1 0 4.864774 -0.168719 3.898039 12 1 0 4.017999 1.942945 2.910881 13 1 0 1.798951 2.004166 1.832418 14 8 0 -0.765543 1.069414 1.960425 15 1 0 -0.780831 1.069166 2.925282 16 1 0 -0.505199 -0.981234 1.767878 17 6 0 0.850637 -1.115977 -0.621714 18 6 0 2.192954 -0.959106 -0.971770 19 6 0 2.914414 -2.014180 -1.519071 20 6 0 2.299543 -3.245787 -1.729137 21 6 0 0.959944 -3.409052 -1.391619 22 6 0 0.240610 -2.349393 -0.845600 23 1 0 -0.808488 -2.484755 -0.611506 24 1 0 0.468774 -4.360296 -1.560572 25 1 0 2.858262 -4.068291 -2.159545 26 1 0 3.954793 -1.872586 -1.787398 27 1 0 2.680041 -0.002823 -0.814274 28 8 0 -1.217380 0.194293 -0.570280 29 1 0 -1.833955 -0.368680 -0.086234 30 1 0 0.607865 0.978608 -0.263013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544366 0.000000 3 C 2.555607 1.514200 0.000000 4 C 3.245417 2.532584 1.396652 0.000000 5 C 4.513056 3.812147 2.420143 1.390875 0.000000 6 C 5.129967 4.314493 2.800318 2.412903 1.392399 7 C 4.727808 3.807544 2.421670 2.780648 2.406794 8 C 3.537081 2.522981 1.395085 2.404220 2.776975 9 H 3.697012 2.717475 2.148762 3.388297 3.861593 10 H 5.578987 4.669432 3.400294 3.864217 3.390865 11 H 6.179224 5.397966 3.883794 3.395116 2.151635 12 H 5.253043 4.677010 3.398994 2.145630 1.083715 13 H 3.187926 2.732606 2.149375 1.083382 2.147031 14 O 2.381759 1.431053 2.441774 2.948348 4.279287 15 H 3.231511 1.960650 2.554132 3.024491 4.198214 16 H 2.143649 1.099467 2.133466 3.408640 4.547769 17 C 1.519195 2.538453 3.041010 3.848766 4.837771 18 C 2.522556 3.434209 3.378470 3.814454 4.497532 19 C 3.809107 4.639467 4.454639 4.934165 5.368297 20 C 4.322943 5.101952 5.121642 5.879319 6.383305 21 C 3.823193 4.549939 4.908746 5.905284 6.631287 22 C 2.543188 3.312583 3.957819 5.006097 5.946788 23 H 2.753535 3.345844 4.292504 5.454871 6.510240 24 H 4.688279 5.323141 5.765115 6.855666 7.580859 25 H 5.406412 6.149626 6.084403 6.813701 7.188957 26 H 4.667705 5.459022 5.064551 5.312491 5.516786 27 H 2.712927 3.543363 3.270379 3.292530 3.895558 28 O 1.425591 2.443699 3.796679 4.496244 5.830903 29 H 1.968111 2.475690 3.947002 4.856160 6.186631 30 H 1.092941 2.142655 2.775120 2.962845 4.204943 6 7 8 9 10 6 C 0.000000 7 C 1.391661 0.000000 8 C 2.410699 1.391456 0.000000 9 H 3.391538 2.146720 1.084628 0.000000 10 H 2.150493 1.083591 2.147232 2.468074 0.000000 11 H 1.083477 2.150861 3.393542 4.286797 2.480032 12 H 2.150641 3.390479 3.860670 4.945286 4.288838 13 H 3.393250 3.863984 3.386976 4.284565 4.947539 14 O 5.029995 4.750775 3.595045 3.876717 5.667693 15 H 4.853660 4.572972 3.521907 3.816186 5.443851 16 H 4.772322 3.964217 2.577113 2.315875 4.631992 17 C 5.151234 4.584277 3.525888 3.517654 5.254651 18 C 4.779196 4.443236 3.751971 3.987871 5.095787 19 C 5.371226 4.938903 4.466010 4.550733 5.350078 20 C 6.219064 5.513798 4.924853 4.695033 5.742816 21 C 6.512953 5.631221 4.757752 4.304927 5.887002 22 C 6.033291 5.202437 4.095947 3.707505 5.658066 23 H 6.621037 5.707602 4.467651 3.928163 6.150273 24 H 7.369803 6.374277 5.494987 4.875780 6.505282 25 H 6.899748 6.185962 5.749229 5.478155 6.268608 26 H 5.487150 5.251140 5.038969 5.258459 5.617104 27 H 4.406455 4.392841 3.869047 4.372232 5.177147 28 O 6.492219 6.034207 4.755977 4.733899 6.846478 29 H 6.718621 6.099058 4.743055 4.534815 6.829505 30 H 5.060799 4.956661 3.956742 4.369624 5.907687 11 12 13 14 15 11 H 0.000000 12 H 2.480047 0.000000 13 H 4.288063 2.467996 0.000000 14 O 6.081759 4.954665 2.732541 0.000000 15 H 5.861013 4.877753 2.953617 0.964978 0.000000 16 H 5.833899 5.506052 3.771722 2.076056 2.370590 17 C 6.118722 5.645212 4.081342 3.749054 4.474116 18 C 5.610559 5.179543 4.098742 4.633073 5.305120 19 C 6.046049 6.041623 5.350124 5.929378 6.550887 20 C 6.907523 7.169784 6.363746 6.452021 7.054866 21 C 7.329934 7.517119 6.356200 5.854072 6.459131 22 C 6.974262 6.841344 5.343564 4.535896 5.191284 23 H 7.608280 7.436849 5.737762 4.387344 5.013979 24 H 8.166429 8.504219 7.334038 6.588072 7.152863 25 H 7.478440 7.949162 7.343884 7.516790 8.092708 26 H 6.004616 6.052776 5.725376 6.706945 7.299958 27 H 5.196775 4.410547 3.436466 4.551999 5.206829 28 O 7.555809 6.525754 4.259912 2.715596 3.629729 29 H 7.796626 6.969338 4.744431 2.720005 3.499385 30 H 6.062341 4.757370 2.619406 2.614990 3.478779 16 17 18 19 20 16 H 0.000000 17 C 2.750744 0.000000 18 C 3.845281 1.396053 0.000000 19 C 4.854354 2.423054 1.390404 0.000000 20 C 5.022339 2.803891 2.411198 1.392498 0.000000 21 C 4.245394 2.421342 2.774675 2.404551 1.391079 22 C 3.042754 1.394121 2.400096 2.777617 2.413165 23 H 2.830906 2.150895 3.386155 3.860713 3.389413 24 H 4.842030 3.398952 3.858442 3.389268 2.149945 25 H 6.022246 3.887370 3.394183 2.152379 1.083481 26 H 5.772870 3.401039 2.145641 1.083715 2.151494 27 H 4.215513 2.150095 1.084682 2.144113 3.390953 28 O 2.712203 2.448703 3.622416 4.780091 5.054290 29 H 2.361894 2.837644 4.165185 5.225676 5.297422 30 H 3.033877 2.138899 2.601841 3.981786 4.780879 21 22 23 24 25 21 C 0.000000 22 C 1.392285 0.000000 23 H 2.142487 1.083388 0.000000 24 H 1.083816 2.146386 2.459629 0.000000 25 H 2.151259 3.396051 4.283581 2.480663 0.000000 26 H 3.389172 3.861280 4.944322 4.288646 2.482337 27 H 3.859333 3.384995 4.286132 4.943099 4.285971 28 O 4.289456 2.944804 2.710385 4.956618 6.107884 29 H 4.330562 2.967100 2.409413 4.838308 6.324764 30 H 4.544147 3.398510 3.757976 5.496080 5.842286 26 27 28 29 30 26 H 0.000000 27 H 2.463326 0.000000 28 O 5.701293 3.910023 0.000000 29 H 6.218143 4.586943 0.965092 0.000000 30 H 4.653491 2.358179 2.010245 2.794445 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637076 1.529183 -0.502095 2 6 0 0.570437 1.535831 0.460679 3 6 0 1.472841 0.330616 0.299662 4 6 0 2.309848 0.205275 -0.811350 5 6 0 3.137400 -0.903964 -0.950197 6 6 0 3.141054 -1.901298 0.021444 7 6 0 2.315639 -1.780266 1.135339 8 6 0 1.491330 -0.667843 1.273828 9 1 0 0.852635 -0.577337 2.145778 10 1 0 2.317693 -2.548245 1.899783 11 1 0 3.787601 -2.764057 -0.086006 12 1 0 3.781684 -0.988508 -1.817486 13 1 0 2.317984 0.982611 -1.565935 14 8 0 1.267622 2.762500 0.221665 15 1 0 2.061198 2.771031 0.770615 16 1 0 0.168978 1.534118 1.484229 17 6 0 -1.505496 0.297000 -0.313621 18 6 0 -1.353498 -0.795712 -1.169099 19 6 0 -2.130003 -1.938109 -1.010382 20 6 0 -3.077171 -2.002565 0.008327 21 6 0 -3.241950 -0.915289 0.860254 22 6 0 -2.463668 0.227501 0.696650 23 1 0 -2.621407 1.075474 1.352233 24 1 0 -3.983463 -0.950845 1.649907 25 1 0 -3.686618 -2.889889 0.131459 26 1 0 -1.999869 -2.775264 -1.686158 27 1 0 -0.620084 -0.754074 -1.967163 28 8 0 -1.378673 2.741298 -0.387545 29 1 0 -1.422996 3.001732 0.540686 30 1 0 -0.243050 1.530717 -1.521537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7165846 0.4490319 0.3253977 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1053.8732814850 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999957 -0.004143 -0.007460 0.003524 Ang= -1.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15187500. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 784 730. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1942 503. Error on total polarization charges = 0.01537 SCF Done: E(RB3LYP) = -692.571049022 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678692 0.000656990 0.001783066 2 6 -0.000921442 -0.000122376 -0.000502846 3 6 -0.000212951 -0.001229596 0.001404621 4 6 0.000280317 0.000135477 -0.000201065 5 6 -0.000360887 0.000409687 -0.000180908 6 6 -0.000127177 -0.000528017 0.000099217 7 6 0.000356146 0.000250521 0.000348755 8 6 0.000346944 0.000103035 -0.000107158 9 1 0.000119270 0.000193130 -0.000006041 10 1 0.000017607 0.000010578 -0.000009328 11 1 0.000048037 0.000010780 -0.000048575 12 1 0.000041473 -0.000037467 0.000016598 13 1 0.000000863 0.000169374 0.000054914 14 8 -0.000185841 0.000350770 0.000366779 15 1 0.000316961 -0.000248212 0.000017686 16 1 0.000017096 0.000188433 0.000404225 17 6 0.001660839 0.002117824 -0.001537598 18 6 -0.000157818 -0.000287654 -0.000029663 19 6 0.000203062 -0.000788973 -0.000365023 20 6 0.000597588 0.000671453 0.000181496 21 6 -0.001099332 0.000070050 0.000064157 22 6 0.000186432 -0.000321551 0.000018954 23 1 -0.000245309 -0.000541566 0.000249601 24 1 0.000079992 -0.000000068 -0.000018537 25 1 -0.000022879 -0.000035749 0.000015091 26 1 -0.000015582 -0.000103469 -0.000021368 27 1 -0.000349933 -0.000309970 -0.000141435 28 8 -0.000809296 -0.001353549 -0.000970861 29 1 -0.000185544 0.000964760 -0.000386112 30 1 -0.000257327 -0.000394645 -0.000498644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117824 RMS 0.000568529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151511 RMS 0.000461101 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -9.34D-04 DEPred=-7.21D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 1.4270D+00 1.9374D+00 Trust test= 1.30D+00 RLast= 6.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00170 0.00301 0.00542 0.01280 0.01407 Eigenvalues --- 0.01493 0.01695 0.02147 0.02153 0.02169 Eigenvalues --- 0.02174 0.02176 0.02189 0.02191 0.02192 Eigenvalues --- 0.02197 0.02198 0.02199 0.02200 0.02203 Eigenvalues --- 0.02204 0.02218 0.02221 0.04622 0.04815 Eigenvalues --- 0.05366 0.06067 0.07928 0.08184 0.15952 Eigenvalues --- 0.15974 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16029 Eigenvalues --- 0.16216 0.17841 0.18936 0.20025 0.20678 Eigenvalues --- 0.21993 0.22000 0.22001 0.22036 0.23471 Eigenvalues --- 0.23577 0.24753 0.25941 0.28900 0.30050 Eigenvalues --- 0.31252 0.34244 0.34585 0.35374 0.35416 Eigenvalues --- 0.35536 0.35545 0.35552 0.35561 0.35573 Eigenvalues --- 0.35579 0.35705 0.35856 0.41123 0.42380 Eigenvalues --- 0.42407 0.42508 0.42591 0.42788 0.46328 Eigenvalues --- 0.46479 0.46674 0.46836 0.46985 0.47013 Eigenvalues --- 0.47102 0.47243 0.53836 0.54524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.89340275D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31047 0.01942 -0.32989 Iteration 1 RMS(Cart)= 0.08488672 RMS(Int)= 0.00230566 Iteration 2 RMS(Cart)= 0.00387246 RMS(Int)= 0.00003305 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00003279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91843 0.00168 -0.00916 0.01065 0.00149 2.91992 R2 2.87086 0.00070 -0.00417 0.00402 -0.00014 2.87072 R3 2.69398 0.00140 0.00001 0.00394 0.00395 2.69793 R4 2.06536 -0.00034 -0.00009 -0.00115 -0.00125 2.06411 R5 2.86142 0.00106 -0.00119 0.00407 0.00288 2.86431 R6 2.70430 0.00013 0.00035 0.00064 0.00099 2.70529 R7 2.07769 -0.00008 -0.00018 -0.00039 -0.00057 2.07712 R8 2.63929 0.00040 0.00048 0.00075 0.00123 2.64052 R9 2.63633 0.00007 -0.00087 0.00068 -0.00019 2.63614 R10 2.62837 -0.00023 -0.00058 -0.00035 -0.00093 2.62745 R11 2.04729 0.00012 -0.00001 0.00040 0.00040 2.04769 R12 2.63125 0.00026 0.00036 0.00047 0.00082 2.63208 R13 2.04793 -0.00001 0.00002 -0.00004 -0.00002 2.04791 R14 2.62986 -0.00034 -0.00030 -0.00072 -0.00102 2.62884 R15 2.04747 0.00002 -0.00002 0.00007 0.00005 2.04752 R16 2.62947 0.00030 0.00053 0.00056 0.00109 2.63056 R17 2.04769 -0.00001 0.00002 -0.00003 -0.00001 2.04768 R18 2.04965 -0.00023 0.00041 -0.00083 -0.00042 2.04923 R19 1.82354 0.00001 -0.00005 0.00000 -0.00004 1.82350 R20 2.63816 -0.00012 -0.00110 0.00003 -0.00107 2.63708 R21 2.63451 0.00083 -0.00050 0.00225 0.00176 2.63626 R22 2.62748 0.00061 0.00002 0.00150 0.00152 2.62901 R23 2.04975 -0.00045 0.00117 -0.00170 -0.00053 2.04922 R24 2.63144 -0.00054 0.00013 -0.00137 -0.00124 2.63020 R25 2.04792 -0.00002 0.00003 -0.00009 -0.00005 2.04787 R26 2.62876 0.00036 0.00049 0.00070 0.00119 2.62995 R27 2.04748 0.00001 -0.00005 0.00004 -0.00001 2.04747 R28 2.63104 -0.00054 -0.00022 -0.00134 -0.00156 2.62948 R29 2.04812 -0.00003 0.00000 -0.00011 -0.00010 2.04801 R30 2.04731 0.00036 0.00041 0.00100 0.00142 2.04872 R31 1.82376 -0.00064 0.00033 -0.00140 -0.00107 1.82269 A1 1.95314 0.00107 -0.01896 0.01215 -0.00680 1.94634 A2 1.93156 0.00045 0.00880 0.00176 0.01059 1.94214 A3 1.87507 0.00021 0.00016 0.00808 0.00813 1.88320 A4 1.96307 -0.00132 0.00568 -0.01124 -0.00546 1.95761 A5 1.89963 -0.00032 0.00450 -0.00649 -0.00216 1.89747 A6 1.83516 -0.00012 0.00110 -0.00466 -0.00372 1.83144 A7 1.97823 0.00087 -0.01718 0.01024 -0.00693 1.97130 A8 1.85510 0.00025 0.00751 0.00005 0.00758 1.86267 A9 1.87011 -0.00002 0.00163 0.00354 0.00509 1.87519 A10 1.95429 -0.00092 0.00461 -0.00861 -0.00391 1.95038 A11 1.89164 -0.00016 0.00350 -0.00313 0.00027 1.89191 A12 1.91210 0.00001 0.00023 -0.00177 -0.00165 1.91044 A13 2.10968 -0.00117 0.00070 -0.00506 -0.00437 2.10531 A14 2.09821 0.00144 -0.00130 0.00647 0.00516 2.10337 A15 2.07522 -0.00028 0.00057 -0.00136 -0.00079 2.07442 A16 2.10314 0.00013 -0.00029 0.00074 0.00045 2.10359 A17 2.08767 0.00003 0.00012 0.00042 0.00053 2.08821 A18 2.09234 -0.00016 0.00017 -0.00119 -0.00103 2.09132 A19 2.09802 0.00001 -0.00013 0.00008 -0.00005 2.09796 A20 2.08959 0.00005 0.00022 0.00027 0.00049 2.09008 A21 2.09557 -0.00006 -0.00009 -0.00035 -0.00044 2.09514 A22 2.08827 0.00002 0.00030 -0.00011 0.00020 2.08847 A23 2.09754 -0.00004 -0.00010 -0.00014 -0.00024 2.09730 A24 2.09736 0.00002 -0.00021 0.00026 0.00005 2.09741 A25 2.09504 -0.00000 -0.00018 -0.00006 -0.00024 2.09480 A26 2.09659 -0.00001 -0.00002 -0.00003 -0.00005 2.09655 A27 2.09153 0.00002 0.00020 0.00010 0.00030 2.09183 A28 2.10660 0.00012 -0.00029 0.00078 0.00048 2.10708 A29 2.08729 -0.00008 -0.00025 -0.00036 -0.00061 2.08668 A30 2.08929 -0.00004 0.00054 -0.00040 0.00014 2.08942 A31 1.88937 -0.00070 0.00141 -0.00538 -0.00397 1.88541 A32 2.09045 0.00215 -0.00568 0.01089 0.00520 2.09565 A33 2.12142 -0.00175 0.00378 -0.00862 -0.00485 2.11656 A34 2.07131 -0.00041 0.00189 -0.00224 -0.00035 2.07096 A35 2.10871 0.00012 -0.00052 0.00093 0.00040 2.10911 A36 2.08798 -0.00019 -0.00108 -0.00100 -0.00210 2.08588 A37 2.08650 0.00007 0.00164 0.00008 0.00170 2.08820 A38 2.09603 -0.00005 -0.00065 -0.00017 -0.00082 2.09521 A39 2.09030 0.00013 0.00041 0.00084 0.00125 2.09155 A40 2.09683 -0.00009 0.00024 -0.00067 -0.00043 2.09640 A41 2.08567 0.00016 0.00054 0.00051 0.00104 2.08671 A42 2.09861 -0.00003 -0.00028 0.00007 -0.00022 2.09840 A43 2.09887 -0.00012 -0.00025 -0.00056 -0.00081 2.09806 A44 2.09828 -0.00011 0.00008 -0.00077 -0.00069 2.09760 A45 2.09625 -0.00002 -0.00008 -0.00010 -0.00019 2.09606 A46 2.08862 0.00013 -0.00001 0.00091 0.00090 2.08952 A47 2.10629 0.00028 -0.00136 0.00183 0.00046 2.10675 A48 2.09389 0.00029 0.00076 0.00235 0.00311 2.09700 A49 2.08283 -0.00057 0.00058 -0.00408 -0.00350 2.07933 A50 1.90776 0.00122 -0.00341 0.00994 0.00653 1.91429 D1 1.02863 0.00061 0.03307 -0.00265 0.03055 1.05917 D2 -3.10058 0.00019 0.03351 -0.00696 0.02657 -3.07401 D3 -1.05729 0.00031 0.03815 -0.00726 0.03097 -1.02632 D4 -3.05010 0.00003 0.03317 -0.00685 0.02631 -3.02378 D5 -0.89612 -0.00039 0.03361 -0.01116 0.02234 -0.87378 D6 1.14717 -0.00027 0.03825 -0.01146 0.02674 1.17391 D7 -1.05554 0.00024 0.03897 -0.00698 0.03203 -1.02351 D8 1.09844 -0.00018 0.03941 -0.01129 0.02805 1.12649 D9 -3.14146 -0.00006 0.04405 -0.01159 0.03246 -3.10900 D10 -1.71406 -0.00035 -0.11632 -0.01694 -0.13325 -1.84731 D11 1.43201 -0.00041 -0.11615 -0.02739 -0.14353 1.28848 D12 2.38193 -0.00076 -0.11768 -0.02009 -0.13775 2.24418 D13 -0.75518 -0.00082 -0.11751 -0.03054 -0.14803 -0.90321 D14 0.35558 0.00035 -0.12493 -0.00374 -0.12871 0.22687 D15 -2.78153 0.00029 -0.12477 -0.01419 -0.13899 -2.92051 D16 -0.68905 0.00017 0.01553 0.01760 0.03312 -0.65592 D17 1.50987 0.00093 0.00171 0.02648 0.02819 1.53807 D18 -2.70862 -0.00023 0.01065 0.00983 0.02048 -2.68814 D19 1.27320 -0.00005 -0.06321 0.02126 -0.04195 1.23125 D20 -1.88231 -0.00005 -0.06727 0.02542 -0.04185 -1.92416 D21 -0.82530 -0.00033 -0.06418 0.02016 -0.04401 -0.86931 D22 2.30238 -0.00033 -0.06824 0.02432 -0.04391 2.25847 D23 -2.93643 0.00035 -0.06955 0.02989 -0.03968 -2.97611 D24 0.19125 0.00034 -0.07361 0.03404 -0.03958 0.15167 D25 -3.07997 -0.00012 -0.00013 0.00895 0.00881 -3.07116 D26 -0.91109 0.00056 -0.01347 0.01635 0.00289 -0.90820 D27 1.18815 -0.00023 -0.00604 0.00566 -0.00039 1.18777 D28 3.13956 -0.00004 -0.00157 -0.00152 -0.00311 3.13645 D29 0.00553 0.00003 -0.00085 0.00276 0.00191 0.00744 D30 0.01170 -0.00005 0.00243 -0.00569 -0.00325 0.00844 D31 -3.12233 0.00002 0.00316 -0.00140 0.00176 -3.12057 D32 3.14040 0.00009 0.00092 0.00280 0.00372 -3.13906 D33 0.00379 0.00003 0.00473 -0.00246 0.00227 0.00606 D34 -0.01483 0.00008 -0.00305 0.00684 0.00379 -0.01104 D35 3.13174 0.00001 0.00075 0.00159 0.00234 3.13408 D36 -0.00234 0.00002 -0.00080 0.00232 0.00152 -0.00082 D37 3.14135 0.00001 -0.00053 0.00169 0.00116 -3.14068 D38 3.13167 -0.00005 -0.00153 -0.00197 -0.00350 3.12817 D39 -0.00783 -0.00006 -0.00126 -0.00260 -0.00386 -0.01169 D40 -0.00410 -0.00001 -0.00025 -0.00001 -0.00026 -0.00436 D41 -3.13907 -0.00002 0.00026 -0.00181 -0.00155 -3.14063 D42 3.13539 -0.00000 -0.00052 0.00062 0.00010 3.13550 D43 0.00042 -0.00002 -0.00001 -0.00118 -0.00119 -0.00077 D44 0.00101 0.00004 -0.00036 0.00114 0.00079 0.00179 D45 -3.13371 -0.00001 -0.00005 -0.00092 -0.00098 -3.13469 D46 3.13598 0.00005 -0.00087 0.00294 0.00208 3.13806 D47 0.00126 0.00001 -0.00056 0.00088 0.00032 0.00158 D48 0.00858 -0.00007 0.00204 -0.00461 -0.00258 0.00600 D49 -3.13800 -0.00001 -0.00177 0.00065 -0.00113 -3.13912 D50 -3.13987 -0.00002 0.00173 -0.00256 -0.00082 -3.14069 D51 -0.00326 0.00004 -0.00207 0.00271 0.00063 -0.00263 D52 3.13346 -0.00002 -0.00219 -0.00390 -0.00611 3.12735 D53 -0.00713 -0.00009 0.00322 -0.00959 -0.00641 -0.01354 D54 -0.01249 0.00004 -0.00234 0.00623 0.00389 -0.00860 D55 3.13010 -0.00003 0.00307 0.00054 0.00359 3.13370 D56 -3.13193 0.00000 0.00168 0.00230 0.00395 -3.12798 D57 0.02992 -0.00011 0.00254 -0.00367 -0.00117 0.02876 D58 0.01410 -0.00007 0.00187 -0.00807 -0.00620 0.00790 D59 -3.10723 -0.00018 0.00272 -0.01404 -0.01132 -3.11855 D60 0.00369 -0.00001 0.00165 -0.00202 -0.00039 0.00330 D61 3.13836 -0.00001 0.00168 -0.00204 -0.00036 3.13800 D62 -3.13890 0.00006 -0.00373 0.00366 -0.00009 -3.13900 D63 -0.00424 0.00006 -0.00370 0.00365 -0.00007 -0.00430 D64 0.00371 0.00002 -0.00044 -0.00042 -0.00087 0.00284 D65 3.13685 0.00002 -0.00073 0.00133 0.00060 3.13745 D66 -3.13094 0.00002 -0.00048 -0.00042 -0.00091 -3.13184 D67 0.00221 0.00002 -0.00077 0.00134 0.00057 0.00277 D68 -0.00209 -0.00005 -0.00002 -0.00142 -0.00143 -0.00352 D69 3.13039 0.00005 -0.00034 0.00404 0.00370 3.13409 D70 -3.13523 -0.00005 0.00027 -0.00318 -0.00291 -3.13814 D71 -0.00275 0.00005 -0.00005 0.00228 0.00223 -0.00053 D72 -0.00695 0.00007 -0.00070 0.00574 0.00504 -0.00191 D73 3.11451 0.00020 -0.00155 0.01175 0.01018 3.12469 D74 -3.13947 -0.00002 -0.00039 0.00031 -0.00007 -3.13954 D75 -0.01801 0.00010 -0.00123 0.00632 0.00507 -0.01294 Item Value Threshold Converged? Maximum Force 0.002152 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.419812 0.001800 NO RMS Displacement 0.085193 0.001200 NO Predicted change in Energy=-2.166456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122892 0.076492 -0.025475 2 6 0 0.018920 -0.060332 1.510094 3 6 0 1.371520 -0.094638 2.193261 4 6 0 2.165856 1.053127 2.257488 5 6 0 3.403618 1.020889 2.890002 6 6 0 3.864478 -0.159436 3.468301 7 6 0 3.077606 -1.305371 3.414532 8 6 0 1.837410 -1.269684 2.783344 9 1 0 1.227124 -2.165297 2.746362 10 1 0 3.425981 -2.226010 3.867546 11 1 0 4.828748 -0.183629 3.961835 12 1 0 4.009031 1.918681 2.933220 13 1 0 1.807857 1.977848 1.820566 14 8 0 -0.779111 1.036309 1.968284 15 1 0 -0.803326 1.005647 2.932448 16 1 0 -0.500934 -1.005283 1.722192 17 6 0 0.873920 -1.092573 -0.639450 18 6 0 2.178977 -0.919690 -1.102391 19 6 0 2.887582 -1.983291 -1.652028 20 6 0 2.295262 -3.239013 -1.749677 21 6 0 0.991567 -3.420214 -1.297572 22 6 0 0.287141 -2.353567 -0.747841 23 1 0 -0.732913 -2.509868 -0.415556 24 1 0 0.519460 -4.392601 -1.375797 25 1 0 2.843042 -4.068495 -2.180735 26 1 0 3.899032 -1.829923 -2.009553 27 1 0 2.645939 0.056461 -1.031693 28 8 0 -1.163122 0.261048 -0.617404 29 1 0 -1.814690 -0.277812 -0.153290 30 1 0 0.668253 0.997236 -0.244314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545155 0.000000 3 C 2.551695 1.515725 0.000000 4 C 3.215499 2.531348 1.397304 0.000000 5 C 4.489438 3.811741 2.420593 1.390384 0.000000 6 C 5.124607 4.316563 2.800850 2.412818 1.392835 7 C 4.740625 3.812160 2.422418 2.780746 2.406845 8 C 3.555450 2.527964 1.394985 2.404132 2.776889 9 H 3.732027 2.723783 2.148116 3.387989 3.861288 10 H 5.600672 4.675019 3.400998 3.864316 3.390936 11 H 6.173441 5.400063 3.884353 3.394902 2.151903 12 H 5.220115 4.675763 3.399625 2.145481 1.083707 13 H 3.140403 2.729628 2.150462 1.083593 2.146140 14 O 2.389547 1.431577 2.440260 2.959181 4.283109 15 H 3.235818 1.958441 2.546955 3.045303 4.207186 16 H 2.147961 1.099166 2.134775 3.411065 4.551338 17 C 1.519119 2.533197 3.044295 3.829540 4.829403 18 C 2.525790 3.497060 3.491994 3.896276 4.604867 19 C 3.812071 4.682521 4.544414 5.002502 5.470048 20 C 4.322573 5.090369 5.127100 5.873379 6.395456 21 C 3.820966 4.485292 4.836294 5.833368 6.563320 22 C 2.540468 3.229418 3.863770 4.916008 5.859461 23 H 2.752058 3.205247 4.131332 5.314410 6.364264 24 H 4.685449 5.229480 5.651254 6.750358 7.471365 25 H 5.406041 6.137040 6.090054 6.810831 7.206140 26 H 4.672281 5.529434 5.202228 5.433554 5.690185 27 H 2.716365 3.657260 3.470922 3.470236 4.109002 28 O 1.427681 2.454945 3.801416 4.469282 5.808130 29 H 1.973853 2.485210 3.961287 4.840248 6.178915 30 H 1.092281 2.148961 2.761982 2.916325 4.160135 6 7 8 9 10 6 C 0.000000 7 C 1.391124 0.000000 8 C 2.410565 1.392035 0.000000 9 H 3.391211 2.147139 1.084407 0.000000 10 H 2.149978 1.083588 2.147932 2.468950 0.000000 11 H 1.083502 2.150429 3.393591 4.286733 2.479509 12 H 2.150762 3.390240 3.860579 4.944977 4.288516 13 H 3.393037 3.864261 3.387371 4.284857 4.947815 14 O 5.024219 4.738076 3.581635 3.857547 5.650904 15 H 4.840760 4.542559 3.488961 3.769913 5.404170 16 H 4.777151 3.969888 2.581433 2.319642 4.638251 17 C 5.166024 4.619122 3.560225 3.569204 5.301954 18 C 4.930530 4.621567 3.916389 4.155775 5.287889 19 C 5.522548 5.115243 4.613525 4.704900 5.551079 20 C 6.258876 5.569568 4.963483 4.744276 5.818755 21 C 6.449793 5.570282 4.689787 4.240720 5.833604 22 C 5.948731 5.119644 4.005921 3.623323 5.583045 23 H 6.461028 5.535381 4.286907 3.736067 5.976783 24 H 7.250801 6.246788 5.365450 4.738551 6.374530 25 H 6.945191 6.244749 5.786771 5.523554 6.349510 26 H 5.727006 5.510952 5.247476 5.465372 5.909395 27 H 4.667054 4.670101 4.119088 4.606837 5.460832 28 O 6.492037 6.057553 4.786587 4.786998 6.881867 29 H 6.736682 6.141644 4.790142 4.606866 6.886743 30 H 5.033612 4.949155 3.958859 4.388405 5.907772 11 12 13 14 15 11 H 0.000000 12 H 2.479858 0.000000 13 H 4.287516 2.467116 0.000000 14 O 6.075407 4.963464 2.756940 0.000000 15 H 5.847587 4.898205 2.999956 0.964955 0.000000 16 H 5.839231 5.509622 3.773495 2.075101 2.366432 17 C 6.135036 5.626770 4.043687 3.750324 4.469243 18 C 5.762765 5.262281 4.132450 4.690977 5.374103 19 C 6.206638 6.124338 5.377298 5.972376 6.601058 20 C 6.955235 7.174144 6.340335 6.446192 7.038514 21 C 7.270543 7.450401 6.287145 5.801872 6.379887 22 C 6.893176 6.756831 5.260271 4.472750 5.100781 23 H 7.450168 7.301532 5.620974 4.273196 4.855196 24 H 8.048337 8.401012 7.242881 6.507091 7.032199 25 H 7.534346 7.959795 7.323953 7.509553 8.073881 26 H 6.263555 6.204444 5.791541 6.776687 7.387557 27 H 5.455055 4.587637 3.539702 4.657353 5.339738 28 O 7.554447 6.488901 4.209254 2.726587 3.644904 29 H 7.815267 6.947435 4.701804 2.701928 3.491691 30 H 6.032897 4.701763 2.554218 2.644235 3.501062 16 17 18 19 20 16 H 0.000000 17 C 2.734081 0.000000 18 C 3.894550 1.395485 0.000000 19 C 4.880973 2.423536 1.391210 0.000000 20 C 4.986195 2.803573 2.410759 1.391840 0.000000 21 C 4.144687 2.421751 2.775006 2.405257 1.391708 22 C 2.922327 1.395050 2.400156 2.777940 2.412517 23 H 2.624415 2.154244 3.388143 3.861882 3.388418 24 H 4.702410 3.399711 3.858738 3.389555 2.150354 25 H 5.983167 3.887045 3.393933 2.151649 1.083473 26 H 5.828006 3.401789 2.147103 1.083687 2.150616 27 H 4.314394 2.148065 1.084400 2.145645 3.390962 28 O 2.741496 2.445877 3.577566 4.745071 5.049048 29 H 2.402625 2.851107 4.154778 5.221708 5.311202 30 H 3.040432 2.136757 2.587120 3.973741 4.781117 21 22 23 24 25 21 C 0.000000 22 C 1.391459 0.000000 23 H 2.140214 1.084138 0.000000 24 H 1.083763 2.146151 2.456661 0.000000 25 H 2.151326 3.395113 4.281662 2.480324 0.000000 26 H 3.389586 3.861589 4.945510 4.288412 2.481053 27 H 3.859392 3.384188 4.287459 4.943124 4.286538 28 O 4.319376 2.992739 2.811370 5.006265 6.102319 29 H 4.365679 3.013295 2.494213 4.886130 6.338319 30 H 4.552774 3.409789 3.780525 5.509332 5.843036 26 27 28 29 30 26 H 0.000000 27 H 2.466758 0.000000 28 O 5.651162 3.836982 0.000000 29 H 6.204948 4.558568 0.964528 0.000000 30 H 4.641856 2.327287 2.008756 2.792676 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618804 1.525482 -0.506297 2 6 0 0.577041 1.517367 0.472168 3 6 0 1.476285 0.309946 0.296337 4 6 0 2.284420 0.183210 -0.836497 5 6 0 3.113075 -0.922264 -0.992790 6 6 0 3.146254 -1.916529 -0.017944 7 6 0 2.349665 -1.795597 1.116096 8 6 0 1.523167 -0.686332 1.271640 9 1 0 0.906008 -0.596007 2.158710 10 1 0 2.374370 -2.561503 1.882215 11 1 0 3.792909 -2.777303 -0.139947 12 1 0 3.735280 -1.007403 -1.875985 13 1 0 2.272743 0.959174 -1.592749 14 8 0 1.287572 2.742690 0.264461 15 1 0 2.075451 2.729093 0.821416 16 1 0 0.167962 1.499660 1.492220 17 6 0 -1.506819 0.308519 -0.310969 18 6 0 -1.481207 -0.732205 -1.240277 19 6 0 -2.275186 -1.861598 -1.068419 20 6 0 -3.112190 -1.963120 0.038982 21 6 0 -3.150554 -0.927461 0.967847 22 6 0 -2.353969 0.199796 0.792064 23 1 0 -2.408983 1.003409 1.517691 24 1 0 -3.804292 -0.994335 1.829645 25 1 0 -3.734646 -2.839647 0.173752 26 1 0 -2.244938 -2.658659 -1.802010 27 1 0 -0.833273 -0.658846 -2.106720 28 8 0 -1.352251 2.747165 -0.417880 29 1 0 -1.387641 3.039037 0.500745 30 1 0 -0.220581 1.509207 -1.523269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7124252 0.4442988 0.3269899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1052.5317261771 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.57D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999940 -0.004788 -0.008529 0.004833 Ang= -1.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15255075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1690 177. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 168. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1751 1648. Error on total polarization charges = 0.01513 SCF Done: E(RB3LYP) = -692.571254228 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527476 -0.000148754 0.001554114 2 6 -0.000159174 0.000043415 -0.000728736 3 6 0.000071166 -0.000787525 0.000500002 4 6 0.000049493 0.000190442 0.000156321 5 6 -0.000168103 0.000228353 -0.000096327 6 6 -0.000039558 -0.000271589 0.000046941 7 6 0.000132066 0.000174766 0.000104090 8 6 0.000033733 0.000180598 -0.000160504 9 1 0.000062248 0.000017096 0.000009664 10 1 -0.000036196 -0.000007693 -0.000030825 11 1 0.000013471 0.000024124 -0.000014145 12 1 0.000023767 -0.000023287 -0.000008635 13 1 0.000059761 0.000010309 0.000014167 14 8 -0.000338416 0.000205866 -0.000241191 15 1 0.000106063 0.000017642 0.000059115 16 1 0.000042531 0.000329612 0.000212525 17 6 0.001479987 0.001356008 -0.000457108 18 6 -0.000525595 -0.000094543 0.000059129 19 6 -0.000041930 -0.000636949 -0.000370942 20 6 0.000545657 0.000494710 -0.000075456 21 6 -0.000813204 0.000140359 0.000171250 22 6 -0.000133851 -0.000678205 -0.000397316 23 1 -0.000005149 -0.000146243 0.000129374 24 1 0.000057668 -0.000009300 -0.000050991 25 1 0.000007681 -0.000039413 0.000021867 26 1 -0.000003584 -0.000018508 0.000069317 27 1 -0.000099724 -0.000094893 -0.000028490 28 8 -0.000676841 -0.000695995 -0.000689159 29 1 -0.000102979 0.000323898 0.000181999 30 1 -0.000068463 -0.000084300 0.000059952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554114 RMS 0.000387512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664931 RMS 0.000279177 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.05D-04 DEPred=-2.17D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.4000D+00 1.1091D+00 Trust test= 9.47D-01 RLast= 3.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00203 0.00303 0.00544 0.01281 0.01361 Eigenvalues --- 0.01495 0.01735 0.02146 0.02158 0.02170 Eigenvalues --- 0.02175 0.02180 0.02189 0.02191 0.02191 Eigenvalues --- 0.02196 0.02197 0.02199 0.02200 0.02201 Eigenvalues --- 0.02203 0.02208 0.02221 0.04643 0.04850 Eigenvalues --- 0.05350 0.06019 0.07910 0.08143 0.15914 Eigenvalues --- 0.15972 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16013 Eigenvalues --- 0.16153 0.17795 0.19184 0.19929 0.20883 Eigenvalues --- 0.21995 0.21999 0.22004 0.22013 0.23458 Eigenvalues --- 0.23557 0.24391 0.25158 0.28817 0.30025 Eigenvalues --- 0.31091 0.34258 0.34572 0.35367 0.35391 Eigenvalues --- 0.35536 0.35544 0.35552 0.35561 0.35573 Eigenvalues --- 0.35579 0.35705 0.35831 0.41129 0.42225 Eigenvalues --- 0.42418 0.42461 0.42513 0.42734 0.46257 Eigenvalues --- 0.46445 0.46675 0.46822 0.46900 0.47010 Eigenvalues --- 0.47103 0.47162 0.53863 0.54525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.34289121D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34355 -0.55519 0.16294 0.04870 Iteration 1 RMS(Cart)= 0.02167948 RMS(Int)= 0.00006750 Iteration 2 RMS(Cart)= 0.00013910 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91992 -0.00019 0.00401 -0.00516 -0.00115 2.91877 R2 2.87072 0.00040 0.00209 -0.00062 0.00148 2.87220 R3 2.69793 0.00086 0.00074 0.00210 0.00283 2.70076 R4 2.06411 -0.00011 -0.00038 0.00010 -0.00029 2.06383 R5 2.86431 0.00042 0.00187 -0.00057 0.00129 2.86560 R6 2.70529 0.00025 0.00017 0.00089 0.00106 2.70635 R7 2.07712 -0.00027 -0.00038 -0.00032 -0.00070 2.07642 R8 2.64052 0.00025 0.00028 0.00035 0.00063 2.64115 R9 2.63614 -0.00018 0.00034 -0.00079 -0.00045 2.63569 R10 2.62745 -0.00012 0.00006 -0.00029 -0.00023 2.62721 R11 2.04769 -0.00002 -0.00000 -0.00005 -0.00006 2.04764 R12 2.63208 0.00013 0.00003 0.00028 0.00031 2.63239 R13 2.04791 -0.00001 -0.00001 -0.00002 -0.00003 2.04788 R14 2.62884 -0.00016 -0.00018 -0.00015 -0.00034 2.62851 R15 2.04752 0.00000 0.00003 -0.00001 0.00001 2.04754 R16 2.63056 0.00005 0.00007 -0.00002 0.00004 2.63061 R17 2.04768 -0.00002 -0.00001 -0.00005 -0.00006 2.04763 R18 2.04923 -0.00005 -0.00026 0.00011 -0.00015 2.04908 R19 1.82350 0.00005 -0.00003 0.00016 0.00013 1.82364 R20 2.63708 -0.00041 0.00022 -0.00134 -0.00113 2.63596 R21 2.63626 0.00079 0.00079 0.00142 0.00221 2.63847 R22 2.62901 0.00043 0.00047 0.00056 0.00103 2.63003 R23 2.04922 -0.00013 -0.00058 0.00020 -0.00038 2.04884 R24 2.63020 -0.00041 -0.00048 -0.00057 -0.00106 2.62914 R25 2.04787 -0.00003 -0.00003 -0.00008 -0.00010 2.04777 R26 2.62995 0.00035 0.00016 0.00073 0.00089 2.63083 R27 2.04747 0.00003 0.00003 0.00005 0.00009 2.04755 R28 2.62948 -0.00041 -0.00030 -0.00074 -0.00104 2.62843 R29 2.04801 -0.00001 -0.00004 -0.00000 -0.00004 2.04797 R30 2.04872 0.00007 0.00005 0.00006 0.00011 2.04883 R31 1.82269 -0.00003 -0.00040 0.00023 -0.00017 1.82252 A1 1.94634 0.00166 0.00614 0.00434 0.01047 1.95681 A2 1.94214 -0.00048 -0.00095 -0.00189 -0.00279 1.93935 A3 1.88320 -0.00033 0.00213 -0.00300 -0.00081 1.88239 A4 1.95761 -0.00096 -0.00283 -0.00327 -0.00616 1.95144 A5 1.89747 -0.00034 -0.00241 0.00064 -0.00178 1.89569 A6 1.83144 0.00037 -0.00257 0.00312 0.00058 1.83203 A7 1.97130 0.00074 0.00514 -0.00020 0.00493 1.97623 A8 1.86267 -0.00057 -0.00178 -0.00171 -0.00346 1.85922 A9 1.87519 0.00006 0.00078 0.00038 0.00120 1.87640 A10 1.95038 -0.00003 -0.00162 0.00119 -0.00048 1.94990 A11 1.89191 -0.00028 -0.00119 -0.00030 -0.00149 1.89042 A12 1.91044 0.00008 -0.00144 0.00065 -0.00075 1.90969 A13 2.10531 -0.00027 -0.00089 -0.00046 -0.00134 2.10397 A14 2.10337 0.00034 0.00157 0.00002 0.00159 2.10496 A15 2.07442 -0.00008 -0.00068 0.00041 -0.00027 2.07416 A16 2.10359 0.00004 0.00032 -0.00013 0.00020 2.10379 A17 2.08821 0.00005 0.00015 0.00015 0.00030 2.08851 A18 2.09132 -0.00008 -0.00049 -0.00002 -0.00051 2.09081 A19 2.09796 -0.00004 0.00008 -0.00023 -0.00015 2.09781 A20 2.09008 0.00005 0.00008 0.00018 0.00026 2.09034 A21 2.09514 -0.00001 -0.00015 0.00005 -0.00010 2.09503 A22 2.08847 -0.00001 -0.00014 0.00006 -0.00008 2.08839 A23 2.09730 -0.00002 0.00001 -0.00012 -0.00011 2.09719 A24 2.09741 0.00003 0.00014 0.00006 0.00020 2.09760 A25 2.09480 0.00004 0.00005 0.00016 0.00021 2.09500 A26 2.09655 0.00003 -0.00002 0.00033 0.00031 2.09686 A27 2.09183 -0.00007 -0.00002 -0.00049 -0.00052 2.09131 A28 2.10708 0.00004 0.00039 -0.00029 0.00011 2.10718 A29 2.08668 0.00001 -0.00010 0.00031 0.00022 2.08690 A30 2.08942 -0.00006 -0.00029 -0.00003 -0.00032 2.08910 A31 1.88541 -0.00008 -0.00137 0.00049 -0.00088 1.88452 A32 2.09565 0.00106 0.00360 0.00112 0.00473 2.10038 A33 2.11656 -0.00083 -0.00266 -0.00100 -0.00365 2.11291 A34 2.07096 -0.00023 -0.00103 -0.00006 -0.00109 2.06986 A35 2.10911 0.00006 0.00045 -0.00016 0.00029 2.10940 A36 2.08588 -0.00006 -0.00011 -0.00025 -0.00035 2.08553 A37 2.08820 0.00000 -0.00035 0.00041 0.00006 2.08826 A38 2.09521 0.00007 0.00003 0.00034 0.00037 2.09558 A39 2.09155 -0.00003 0.00021 -0.00045 -0.00024 2.09131 A40 2.09640 -0.00004 -0.00023 0.00011 -0.00012 2.09628 A41 2.08671 0.00003 -0.00000 0.00002 0.00002 2.08672 A42 2.09840 0.00001 0.00005 0.00012 0.00018 2.09857 A43 2.09806 -0.00004 -0.00006 -0.00014 -0.00019 2.09787 A44 2.09760 -0.00009 -0.00012 -0.00043 -0.00055 2.09704 A45 2.09606 -0.00002 -0.00009 -0.00010 -0.00019 2.09587 A46 2.08952 0.00012 0.00022 0.00053 0.00074 2.09026 A47 2.10675 0.00016 0.00067 0.00028 0.00095 2.10771 A48 2.09700 0.00002 0.00049 -0.00008 0.00041 2.09741 A49 2.07933 -0.00018 -0.00112 -0.00024 -0.00137 2.07796 A50 1.91429 0.00014 0.00160 0.00029 0.00189 1.91618 D1 1.05917 0.00029 -0.00884 0.00464 -0.00424 1.05493 D2 -3.07401 0.00032 -0.00896 0.00481 -0.00414 -3.07816 D3 -1.02632 0.00015 -0.01102 0.00488 -0.00617 -1.03249 D4 -3.02378 -0.00007 -0.00871 0.00219 -0.00651 -3.03029 D5 -0.87378 -0.00004 -0.00884 0.00236 -0.00641 -0.88019 D6 1.17391 -0.00021 -0.01089 0.00243 -0.00844 1.16547 D7 -1.02351 -0.00007 -0.01093 0.00320 -0.00776 -1.03127 D8 1.12649 -0.00004 -0.01105 0.00336 -0.00767 1.11883 D9 -3.10900 -0.00021 -0.01311 0.00344 -0.00969 -3.11870 D10 -1.84731 -0.00029 0.00323 -0.00688 -0.00367 -1.85098 D11 1.28848 -0.00006 0.00492 0.00655 0.01145 1.29993 D12 2.24418 -0.00020 0.00185 -0.00522 -0.00333 2.24084 D13 -0.90321 0.00002 0.00354 0.00821 0.01179 -0.89142 D14 0.22687 0.00010 0.00811 -0.00756 0.00054 0.22741 D15 -2.92051 0.00032 0.00980 0.00587 0.01566 -2.90486 D16 -0.65592 -0.00028 0.00277 0.01167 0.01442 -0.64150 D17 1.53807 0.00081 0.00795 0.01342 0.02137 1.55943 D18 -2.68814 0.00013 0.00202 0.01437 0.01642 -2.67172 D19 1.23125 -0.00010 0.01176 0.00547 0.01722 1.24847 D20 -1.92416 -0.00015 0.01213 0.00345 0.01557 -1.90859 D21 -0.86931 0.00014 0.01157 0.00697 0.01855 -0.85075 D22 2.25847 0.00009 0.01194 0.00495 0.01690 2.27538 D23 -2.97611 0.00025 0.01516 0.00562 0.02077 -2.95534 D24 0.15167 0.00020 0.01553 0.00360 0.01912 0.17079 D25 -3.07116 -0.00018 0.00206 0.00272 0.00477 -3.06639 D26 -0.90820 0.00034 0.00620 0.00205 0.00826 -0.89994 D27 1.18777 0.00002 0.00271 0.00287 0.00559 1.19336 D28 3.13645 -0.00004 -0.00077 -0.00189 -0.00266 3.13379 D29 0.00744 -0.00004 -0.00036 -0.00215 -0.00251 0.00493 D30 0.00844 0.00001 -0.00115 0.00010 -0.00105 0.00739 D31 -3.12057 0.00000 -0.00074 -0.00016 -0.00090 -3.12147 D32 -3.13906 0.00006 0.00172 0.00151 0.00322 -3.13584 D33 0.00606 0.00004 -0.00075 0.00274 0.00200 0.00805 D34 -0.01104 0.00001 0.00208 -0.00049 0.00159 -0.00945 D35 3.13408 -0.00001 -0.00038 0.00075 0.00036 3.13444 D36 -0.00082 -0.00001 0.00017 -0.00003 0.00014 -0.00068 D37 -3.14068 -0.00002 0.00008 -0.00053 -0.00044 -3.14112 D38 3.12817 -0.00000 -0.00023 0.00023 -0.00000 3.12817 D39 -0.01169 -0.00001 -0.00032 -0.00027 -0.00059 -0.01228 D40 -0.00436 -0.00000 -0.00010 0.00035 0.00025 -0.00411 D41 -3.14063 -0.00000 -0.00031 -0.00003 -0.00035 -3.14097 D42 3.13550 0.00001 -0.00001 0.00085 0.00084 3.13633 D43 -0.00077 0.00001 -0.00023 0.00047 0.00024 -0.00053 D44 0.00179 0.00002 0.00102 -0.00073 0.00029 0.00208 D45 -3.13469 -0.00000 0.00001 -0.00040 -0.00039 -3.13508 D46 3.13806 0.00002 0.00123 -0.00035 0.00088 3.13894 D47 0.00158 0.00000 0.00023 -0.00002 0.00020 0.00178 D48 0.00600 -0.00002 -0.00203 0.00081 -0.00122 0.00478 D49 -3.13912 -0.00000 0.00044 -0.00043 0.00001 -3.13911 D50 -3.14069 -0.00000 -0.00103 0.00048 -0.00055 -3.14123 D51 -0.00263 0.00002 0.00144 -0.00075 0.00068 -0.00194 D52 3.12735 0.00020 0.00209 0.01123 0.01334 3.14068 D53 -0.01354 0.00015 -0.00102 0.01209 0.01109 -0.00245 D54 -0.00860 -0.00002 0.00046 -0.00186 -0.00141 -0.01001 D55 3.13370 -0.00007 -0.00265 -0.00100 -0.00365 3.13005 D56 -3.12798 -0.00023 -0.00232 -0.01250 -0.01480 3.14041 D57 0.02876 -0.00023 -0.00459 -0.00957 -0.01414 0.01461 D58 0.00790 -0.00000 -0.00068 0.00076 0.00009 0.00798 D59 -3.11855 -0.00000 -0.00294 0.00369 0.00074 -3.11782 D60 0.00330 0.00001 -0.00063 0.00179 0.00116 0.00446 D61 3.13800 0.00003 -0.00043 0.00248 0.00204 3.14004 D62 -3.13900 0.00006 0.00246 0.00092 0.00340 -3.13560 D63 -0.00430 0.00008 0.00266 0.00162 0.00429 -0.00001 D64 0.00284 0.00002 0.00102 -0.00057 0.00045 0.00329 D65 3.13745 0.00002 0.00063 0.00013 0.00076 3.13821 D66 -3.13184 -0.00000 0.00082 -0.00127 -0.00044 -3.13228 D67 0.00277 -0.00001 0.00043 -0.00056 -0.00013 0.00264 D68 -0.00352 -0.00004 -0.00124 -0.00052 -0.00176 -0.00528 D69 3.13409 -0.00002 0.00033 -0.00130 -0.00097 3.13312 D70 -3.13814 -0.00004 -0.00085 -0.00123 -0.00207 -3.14021 D71 -0.00053 -0.00001 0.00072 -0.00201 -0.00128 -0.00181 D72 -0.00191 0.00003 0.00107 0.00042 0.00150 -0.00042 D73 3.12469 0.00003 0.00334 -0.00247 0.00087 3.12556 D74 -3.13954 0.00001 -0.00049 0.00120 0.00071 -3.13883 D75 -0.01294 0.00001 0.00177 -0.00169 0.00008 -0.01285 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.086026 0.001800 NO RMS Displacement 0.021702 0.001200 NO Predicted change in Energy=-3.839388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130883 0.064396 -0.023336 2 6 0 0.026535 -0.057012 1.512893 3 6 0 1.376241 -0.089055 2.203374 4 6 0 2.163859 1.063149 2.277362 5 6 0 3.397144 1.035819 2.918525 6 6 0 3.860619 -0.144124 3.495909 7 6 0 3.080841 -1.294167 3.432036 8 6 0 1.845252 -1.263529 2.791563 9 1 0 1.240837 -2.162676 2.747014 10 1 0 3.430993 -2.214734 3.883750 11 1 0 4.821618 -0.164623 3.995962 12 1 0 3.997426 1.936657 2.968919 13 1 0 1.804067 1.987574 1.841361 14 8 0 -0.769266 1.048249 1.955745 15 1 0 -0.791382 1.031706 2.920376 16 1 0 -0.497509 -0.996809 1.735404 17 6 0 0.882135 -1.104131 -0.639991 18 6 0 2.182557 -0.933948 -1.115020 19 6 0 2.880768 -1.996745 -1.680656 20 6 0 2.281841 -3.248291 -1.783532 21 6 0 0.980981 -3.427283 -1.321059 22 6 0 0.288249 -2.362557 -0.754399 23 1 0 -0.729253 -2.517929 -0.413770 24 1 0 0.503417 -4.396573 -1.404154 25 1 0 2.821726 -4.076862 -2.226258 26 1 0 3.889785 -1.845335 -2.045647 27 1 0 2.653831 0.039835 -1.043333 28 8 0 -1.158472 0.238253 -0.614854 29 1 0 -1.810521 -0.287759 -0.137064 30 1 0 0.671919 0.985515 -0.250421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544547 0.000000 3 C 2.555915 1.516410 0.000000 4 C 3.228577 2.531271 1.397638 0.000000 5 C 4.501852 3.811967 2.420916 1.390262 0.000000 6 C 5.132202 4.317424 2.801038 2.412749 1.392999 7 C 4.742102 3.813456 2.422306 2.780480 2.406777 8 C 3.553323 2.529509 1.394750 2.404027 2.776957 9 H 3.723800 2.726061 2.147971 3.387992 3.861275 10 H 5.599150 4.676224 3.400614 3.864017 3.391003 11 H 6.181440 5.400930 3.884547 3.394804 2.151989 12 H 5.235370 4.675757 3.400027 2.145514 1.083691 13 H 3.158362 2.729074 2.150925 1.083562 2.145696 14 O 2.386419 1.432137 2.440897 2.950743 4.276222 15 H 3.232909 1.958393 2.543381 3.024551 4.188529 16 H 2.148069 1.098796 2.133999 3.408816 4.549689 17 C 1.519901 2.542325 3.059288 3.853683 4.854657 18 C 2.529394 3.510467 3.517916 3.936624 4.650236 19 C 3.815348 4.701911 4.581329 5.053990 5.533133 20 C 4.324212 5.112444 5.166846 5.923960 6.458083 21 C 3.820809 4.505661 4.870485 5.874677 6.612957 22 C 2.539551 3.244171 3.885995 4.944184 5.891058 23 H 2.749668 3.215487 4.145115 5.332581 6.384393 24 H 4.684623 5.250559 5.686017 6.791112 7.521310 25 H 5.407728 6.160644 6.132999 6.865501 7.275948 26 H 4.676126 5.548514 5.239904 5.488761 5.760794 27 H 2.721445 3.666927 3.491411 3.509168 4.152206 28 O 1.429180 2.453309 3.804512 4.481434 5.820182 29 H 1.976360 2.479995 3.958862 4.842531 6.181283 30 H 1.092130 2.147710 2.769816 2.936256 4.179904 6 7 8 9 10 6 C 0.000000 7 C 1.390947 0.000000 8 C 2.410576 1.392057 0.000000 9 H 3.390966 2.146899 1.084328 0.000000 10 H 2.149982 1.083557 2.147612 2.468129 0.000000 11 H 1.083509 2.150393 3.393660 4.286500 2.479795 12 H 2.150834 3.390108 3.860635 4.944952 4.288567 13 H 3.392797 3.863964 3.387366 4.285091 4.947487 14 O 5.022917 4.742327 3.588678 3.869968 5.657423 15 H 4.832694 4.545942 3.498076 3.789992 5.412570 16 H 4.777000 3.971343 2.583629 2.324746 4.640243 17 C 5.186391 4.631611 3.567712 3.566650 5.309835 18 C 4.969948 4.648913 3.934945 4.160760 5.309116 19 C 5.584724 5.164616 4.648725 4.724529 5.595791 20 C 6.324626 5.626646 5.006135 4.773688 5.874255 21 C 6.501895 5.617073 4.726782 4.268018 5.879020 22 C 5.978996 5.144537 4.025664 3.634181 5.604562 23 H 6.479774 5.550192 4.298344 3.741392 5.989011 24 H 7.305118 6.297362 5.405602 4.771403 6.425967 25 H 7.020608 6.310849 5.834970 5.558486 6.416458 26 H 5.796879 5.564457 5.283674 5.485183 5.958581 27 H 4.700521 4.689437 4.130253 4.605902 5.473865 28 O 6.498912 6.057838 4.783449 4.777374 6.878791 29 H 6.736539 6.138139 4.784732 4.598261 6.881399 30 H 5.047661 4.955839 3.960881 4.383993 5.911468 11 12 13 14 15 11 H 0.000000 12 H 2.479816 0.000000 13 H 4.287175 2.466739 0.000000 14 O 6.073839 4.953498 2.741798 0.000000 15 H 5.838995 4.873805 2.968891 0.965026 0.000000 16 H 5.839158 5.507379 3.770281 2.074768 2.367571 17 C 6.155832 5.654703 4.070099 3.754691 4.476457 18 C 5.803331 5.311561 4.173576 4.698080 5.384471 19 C 6.272764 6.191698 5.425743 5.984826 6.620098 20 C 7.025812 7.239662 6.386110 6.461555 7.063273 21 C 7.325720 7.501647 6.324481 5.816459 6.404189 22 C 6.924470 6.790017 5.287657 4.482947 5.117675 23 H 7.469669 7.323074 5.639405 4.281802 4.870349 24 H 8.106634 8.452318 7.278901 6.523398 7.060048 25 H 7.617166 8.033340 7.372825 7.526695 8.101843 26 H 6.339885 6.281793 5.843820 6.789014 7.406218 27 H 5.489590 4.636954 3.582910 4.661433 5.344557 28 O 7.561971 6.504712 4.227263 2.723151 3.641727 29 H 7.815519 6.951792 4.707075 2.692393 3.482466 30 H 6.047693 4.725232 2.580975 2.635928 3.492469 16 17 18 19 20 16 H 0.000000 17 C 2.749079 0.000000 18 C 3.913007 1.394888 0.000000 19 C 4.907351 2.423692 1.391755 0.000000 20 C 5.017656 2.804334 2.411006 1.391282 0.000000 21 C 4.175537 2.422945 2.775421 2.405191 1.392177 22 C 2.946490 1.396218 2.399869 2.777215 2.412063 23 H 2.643191 2.155591 3.388125 3.861203 3.387679 24 H 4.734667 3.401110 3.859130 3.389311 2.150645 25 H 6.016545 3.887852 3.394304 2.151291 1.083518 26 H 5.853605 3.401648 2.147398 1.083631 2.149994 27 H 4.327465 2.147149 1.084201 2.146006 3.390877 28 O 2.736049 2.442683 3.575849 4.737786 5.035628 29 H 2.394346 2.858285 4.161566 5.226041 5.312536 30 H 3.039848 2.136019 2.591119 3.977243 4.781986 21 22 23 24 25 21 C 0.000000 22 C 1.390907 0.000000 23 H 2.138925 1.084196 0.000000 24 H 1.083741 2.146090 2.455533 0.000000 25 H 2.151669 3.394660 4.280752 2.480449 0.000000 26 H 3.389502 3.860815 4.944787 4.288102 2.480541 27 H 3.859595 3.383925 4.287629 4.943298 4.286572 28 O 4.302574 2.979377 2.796642 4.986631 6.087595 29 H 4.364739 3.015083 2.493865 4.882845 6.338750 30 H 4.551327 3.407460 3.776783 5.506938 5.844079 26 27 28 29 30 26 H 0.000000 27 H 2.466998 0.000000 28 O 5.645653 3.841434 0.000000 29 H 6.209849 4.567175 0.964438 0.000000 30 H 4.646634 2.334736 2.010359 2.792237 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614336 1.516419 -0.499925 2 6 0 0.589815 1.511283 0.467350 3 6 0 1.490464 0.303581 0.294770 4 6 0 2.306220 0.181203 -0.833485 5 6 0 3.138717 -0.921613 -0.987025 6 6 0 3.168270 -1.918005 -0.014001 7 6 0 2.364002 -1.801636 1.114868 8 6 0 1.533109 -0.695206 1.267361 9 1 0 0.910133 -0.608920 2.150663 10 1 0 2.385253 -2.569065 1.879522 11 1 0 3.817727 -2.776959 -0.133978 12 1 0 3.766383 -1.003607 -1.866627 13 1 0 2.297612 0.958549 -1.588314 14 8 0 1.297195 2.736279 0.243706 15 1 0 2.093002 2.724538 0.789443 16 1 0 0.191305 1.501282 1.491284 17 6 0 -1.509245 0.303304 -0.306052 18 6 0 -1.500976 -0.734586 -1.237948 19 6 0 -2.315193 -1.850831 -1.070532 20 6 0 -3.156131 -1.940866 0.034177 21 6 0 -3.179304 -0.906620 0.965817 22 6 0 -2.361927 0.205775 0.795241 23 1 0 -2.405191 1.007698 1.523616 24 1 0 -3.836879 -0.964326 1.825329 25 1 0 -3.793484 -2.807188 0.165628 26 1 0 -2.296402 -2.646728 -1.805686 27 1 0 -0.852369 -0.668925 -2.104255 28 8 0 -1.348323 2.738796 -0.401880 29 1 0 -1.364523 3.037279 0.515065 30 1 0 -0.224454 1.502563 -1.519997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7172260 0.4380410 0.3241305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1051.0425066642 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.55D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000127 -0.000348 0.001766 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15390675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1810 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 177. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2251 37. Error on total polarization charges = 0.01520 SCF Done: E(RB3LYP) = -692.571308680 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361715 -0.000214834 0.000763952 2 6 0.000021678 -0.000155798 -0.000459834 3 6 0.000045188 -0.000121099 -0.000029110 4 6 0.000003115 0.000105688 0.000052075 5 6 -0.000022275 0.000014998 -0.000060712 6 6 0.000008323 -0.000080664 0.000003712 7 6 0.000112216 0.000056015 -0.000017464 8 6 -0.000115909 0.000066408 -0.000117269 9 1 -0.000002050 -0.000021878 0.000020700 10 1 -0.000006930 -0.000005872 -0.000005496 11 1 -0.000008755 0.000017649 0.000017577 12 1 0.000003152 -0.000003807 0.000001423 13 1 -0.000021134 -0.000028507 -0.000014250 14 8 -0.000114477 -0.000056952 -0.000036181 15 1 0.000028783 0.000047030 0.000011105 16 1 -0.000084943 0.000020422 0.000097017 17 6 0.000220763 0.000369437 -0.000319010 18 6 -0.000399441 0.000074394 0.000207575 19 6 0.000022413 -0.000346404 -0.000072026 20 6 0.000302603 0.000212396 -0.000075871 21 6 -0.000264656 0.000133552 0.000259550 22 6 -0.000078444 -0.000318848 -0.000077621 23 1 0.000034914 0.000057316 0.000072325 24 1 0.000023710 -0.000000963 -0.000017063 25 1 -0.000012686 0.000009931 -0.000038392 26 1 0.000001500 0.000035878 0.000002140 27 1 0.000049030 0.000045366 0.000012062 28 8 -0.000162172 -0.000324803 -0.000669973 29 1 0.000080500 0.000281438 0.000360248 30 1 -0.000025730 0.000132513 0.000128810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763952 RMS 0.000182863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510859 RMS 0.000091380 Search for a local minimum. Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.45D-05 DEPred=-3.84D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 2.4000D+00 2.1431D-01 Trust test= 1.42D+00 RLast= 7.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00296 0.00502 0.00971 0.01285 Eigenvalues --- 0.01493 0.01796 0.02141 0.02155 0.02169 Eigenvalues --- 0.02172 0.02178 0.02187 0.02191 0.02192 Eigenvalues --- 0.02197 0.02198 0.02199 0.02200 0.02203 Eigenvalues --- 0.02206 0.02220 0.02264 0.04615 0.04818 Eigenvalues --- 0.05335 0.06038 0.07951 0.08248 0.15927 Eigenvalues --- 0.15967 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16040 Eigenvalues --- 0.16460 0.17242 0.19261 0.19905 0.21228 Eigenvalues --- 0.21989 0.21999 0.22003 0.22085 0.23475 Eigenvalues --- 0.23649 0.23871 0.24904 0.29897 0.30660 Eigenvalues --- 0.32614 0.34267 0.34705 0.35376 0.35536 Eigenvalues --- 0.35540 0.35552 0.35554 0.35562 0.35573 Eigenvalues --- 0.35580 0.35704 0.36093 0.41142 0.41878 Eigenvalues --- 0.42420 0.42510 0.42583 0.42871 0.45697 Eigenvalues --- 0.46412 0.46678 0.46799 0.46899 0.47040 Eigenvalues --- 0.47098 0.47115 0.53875 0.54524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.95874684D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45933 -0.09031 -0.42905 0.00830 0.05173 Iteration 1 RMS(Cart)= 0.01775718 RMS(Int)= 0.00011139 Iteration 2 RMS(Cart)= 0.00017881 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91877 -0.00051 0.00161 -0.00417 -0.00256 2.91621 R2 2.87220 -0.00024 0.00138 -0.00179 -0.00041 2.87179 R3 2.70076 0.00020 0.00272 -0.00072 0.00199 2.70275 R4 2.06383 0.00008 -0.00057 0.00051 -0.00006 2.06377 R5 2.86560 -0.00007 0.00189 -0.00136 0.00053 2.86613 R6 2.70635 0.00004 0.00079 -0.00020 0.00059 2.70694 R7 2.07642 0.00004 -0.00052 0.00025 -0.00027 2.07616 R8 2.64115 0.00003 0.00067 -0.00019 0.00047 2.64163 R9 2.63569 -0.00011 -0.00012 -0.00037 -0.00049 2.63520 R10 2.62721 -0.00001 -0.00034 0.00007 -0.00027 2.62694 R11 2.04764 -0.00001 0.00011 -0.00012 -0.00000 2.04763 R12 2.63239 0.00004 0.00038 -0.00004 0.00034 2.63272 R13 2.04788 -0.00000 -0.00002 0.00000 -0.00002 2.04786 R14 2.62851 -0.00004 -0.00047 0.00012 -0.00035 2.62816 R15 2.04754 0.00000 0.00003 -0.00002 0.00001 2.04754 R16 2.63061 0.00006 0.00032 -0.00004 0.00029 2.63089 R17 2.04763 0.00000 -0.00003 0.00001 -0.00002 2.04761 R18 2.04908 0.00002 -0.00029 0.00026 -0.00003 2.04905 R19 1.82364 0.00001 0.00005 0.00001 0.00006 1.82370 R20 2.63596 -0.00029 -0.00071 -0.00053 -0.00124 2.63472 R21 2.63847 0.00011 0.00175 -0.00050 0.00125 2.63972 R22 2.63003 0.00017 0.00103 -0.00011 0.00092 2.63095 R23 2.04884 0.00006 -0.00057 0.00057 0.00000 2.04885 R24 2.62914 -0.00020 -0.00097 0.00003 -0.00093 2.62821 R25 2.04777 0.00000 -0.00007 0.00004 -0.00004 2.04773 R26 2.63083 0.00024 0.00076 0.00024 0.00100 2.63183 R27 2.04755 0.00000 0.00004 -0.00001 0.00003 2.04759 R28 2.62843 -0.00019 -0.00101 0.00002 -0.00098 2.62745 R29 2.04797 -0.00001 -0.00006 0.00001 -0.00004 2.04793 R30 2.04883 -0.00002 0.00048 -0.00027 0.00021 2.04904 R31 1.82252 -0.00004 -0.00052 0.00032 -0.00020 1.82232 A1 1.95681 -0.00002 0.00566 -0.00333 0.00233 1.95914 A2 1.93935 0.00009 0.00102 -0.00032 0.00071 1.94007 A3 1.88239 -0.00002 0.00256 -0.00181 0.00077 1.88315 A4 1.95144 -0.00009 -0.00574 0.00208 -0.00370 1.94775 A5 1.89569 0.00005 -0.00239 0.00228 -0.00012 1.89557 A6 1.83203 -0.00000 -0.00136 0.00135 -0.00002 1.83201 A7 1.97623 -0.00033 0.00274 -0.00399 -0.00125 1.97498 A8 1.85922 0.00003 -0.00020 -0.00006 -0.00025 1.85896 A9 1.87640 0.00016 0.00212 0.00014 0.00227 1.87867 A10 1.94990 0.00019 -0.00236 0.00264 0.00027 1.95017 A11 1.89042 0.00005 -0.00118 0.00118 -0.00000 1.89042 A12 1.90969 -0.00010 -0.00105 0.00006 -0.00098 1.90872 A13 2.10397 -0.00002 -0.00229 0.00119 -0.00109 2.10288 A14 2.10496 -0.00002 0.00281 -0.00173 0.00108 2.10604 A15 2.07416 0.00005 -0.00053 0.00055 0.00002 2.07418 A16 2.10379 -0.00003 0.00031 -0.00030 0.00001 2.10380 A17 2.08851 -0.00002 0.00032 -0.00025 0.00006 2.08858 A18 2.09081 0.00005 -0.00065 0.00058 -0.00007 2.09074 A19 2.09781 -0.00000 -0.00006 -0.00001 -0.00008 2.09773 A20 2.09034 0.00001 0.00026 -0.00003 0.00023 2.09057 A21 2.09503 -0.00001 -0.00020 0.00004 -0.00015 2.09488 A22 2.08839 -0.00001 -0.00002 0.00002 -0.00000 2.08839 A23 2.09719 -0.00000 -0.00012 0.00001 -0.00011 2.09708 A24 2.09760 0.00001 0.00015 -0.00003 0.00011 2.09771 A25 2.09500 0.00001 0.00004 0.00005 0.00009 2.09510 A26 2.09686 0.00001 0.00013 0.00006 0.00019 2.09705 A27 2.09131 -0.00002 -0.00016 -0.00012 -0.00028 2.09103 A28 2.10718 -0.00002 0.00028 -0.00032 -0.00004 2.10714 A29 2.08690 0.00003 -0.00008 0.00024 0.00016 2.08706 A30 2.08910 -0.00001 -0.00020 0.00008 -0.00012 2.08898 A31 1.88452 0.00005 -0.00208 0.00168 -0.00040 1.88412 A32 2.10038 0.00004 0.00505 -0.00265 0.00239 2.10277 A33 2.11291 -0.00013 -0.00409 0.00174 -0.00236 2.11055 A34 2.06986 0.00009 -0.00097 0.00092 -0.00006 2.06980 A35 2.10940 -0.00001 0.00038 -0.00033 0.00006 2.10946 A36 2.08553 0.00003 -0.00074 0.00045 -0.00028 2.08524 A37 2.08826 -0.00002 0.00035 -0.00013 0.00022 2.08848 A38 2.09558 -0.00002 -0.00001 -0.00002 -0.00003 2.09555 A39 2.09131 -0.00002 0.00027 -0.00035 -0.00008 2.09123 A40 2.09628 0.00004 -0.00026 0.00037 0.00011 2.09639 A41 2.08672 -0.00001 0.00029 -0.00012 0.00017 2.08690 A42 2.09857 0.00001 0.00005 0.00000 0.00006 2.09863 A43 2.09787 -0.00000 -0.00034 0.00011 -0.00022 2.09764 A44 2.09704 -0.00000 -0.00051 0.00024 -0.00027 2.09677 A45 2.09587 -0.00002 -0.00014 -0.00011 -0.00025 2.09562 A46 2.09026 0.00002 0.00067 -0.00014 0.00052 2.09079 A47 2.10771 -0.00005 0.00084 -0.00070 0.00015 2.10785 A48 2.09741 -0.00005 0.00118 -0.00099 0.00019 2.09760 A49 2.07796 0.00011 -0.00200 0.00169 -0.00031 2.07765 A50 1.91618 -0.00034 0.00373 -0.00437 -0.00064 1.91554 D1 1.05493 -0.00000 0.00315 -0.00090 0.00223 1.05716 D2 -3.07816 0.00005 0.00175 -0.00015 0.00160 -3.07656 D3 -1.03249 0.00003 0.00151 -0.00004 0.00146 -1.03103 D4 -3.03029 -0.00007 0.00064 -0.00096 -0.00032 -3.03061 D5 -0.88019 -0.00002 -0.00076 -0.00021 -0.00095 -0.88114 D6 1.16547 -0.00004 -0.00100 -0.00010 -0.00108 1.16439 D7 -1.03127 -0.00004 0.00104 -0.00055 0.00048 -1.03079 D8 1.11883 0.00001 -0.00037 0.00020 -0.00016 1.11867 D9 -3.11870 -0.00001 -0.00060 0.00032 -0.00029 -3.11898 D10 -1.85098 0.00000 -0.03044 0.00260 -0.02784 -1.87883 D11 1.29993 -0.00005 -0.02695 0.00152 -0.02544 1.27450 D12 2.24084 -0.00003 -0.03173 0.00400 -0.02771 2.21313 D13 -0.89142 -0.00008 -0.02825 0.00292 -0.02531 -0.91673 D14 0.22741 -0.00000 -0.02534 -0.00019 -0.02554 0.20187 D15 -2.90486 -0.00005 -0.02186 -0.00127 -0.02314 -2.92800 D16 -0.64150 0.00026 0.01598 0.01015 0.02613 -0.61537 D17 1.55943 0.00023 0.01985 0.00709 0.02693 1.58636 D18 -2.67172 0.00024 0.01319 0.01168 0.02489 -2.64683 D19 1.24847 -0.00002 0.00349 -0.00251 0.00098 1.24945 D20 -1.90859 0.00001 0.00339 -0.00152 0.00188 -1.90671 D21 -0.85075 0.00003 0.00353 -0.00153 0.00200 -0.84875 D22 2.27538 0.00006 0.00342 -0.00053 0.00290 2.27827 D23 -2.95534 0.00000 0.00707 -0.00402 0.00305 -2.95229 D24 0.17079 0.00004 0.00697 -0.00302 0.00395 0.17473 D25 -3.06639 0.00017 0.00540 0.00052 0.00592 -3.06047 D26 -0.89994 -0.00009 0.00719 -0.00283 0.00435 -0.89558 D27 1.19336 0.00002 0.00351 0.00036 0.00387 1.19724 D28 3.13379 0.00004 -0.00212 0.00281 0.00069 3.13448 D29 0.00493 0.00002 -0.00039 0.00074 0.00035 0.00528 D30 0.00739 0.00001 -0.00204 0.00185 -0.00020 0.00720 D31 -3.12147 -0.00001 -0.00032 -0.00022 -0.00053 -3.12201 D32 -3.13584 -0.00004 0.00275 -0.00319 -0.00044 -3.13628 D33 0.00805 -0.00003 0.00096 -0.00133 -0.00038 0.00767 D34 -0.00945 -0.00001 0.00263 -0.00220 0.00043 -0.00902 D35 3.13444 -0.00000 0.00084 -0.00035 0.00049 3.13493 D36 -0.00068 -0.00001 0.00072 -0.00090 -0.00018 -0.00086 D37 -3.14112 -0.00001 0.00028 -0.00065 -0.00038 -3.14150 D38 3.12817 0.00001 -0.00100 0.00116 0.00016 3.12833 D39 -0.01228 0.00002 -0.00144 0.00140 -0.00003 -0.01231 D40 -0.00411 0.00001 0.00005 0.00027 0.00033 -0.00378 D41 -3.14097 0.00001 -0.00075 0.00102 0.00027 -3.14071 D42 3.13633 0.00000 0.00050 0.00003 0.00052 3.13686 D43 -0.00053 0.00001 -0.00031 0.00078 0.00046 -0.00006 D44 0.00208 -0.00001 0.00053 -0.00062 -0.00010 0.00198 D45 -3.13508 0.00000 -0.00051 0.00024 -0.00027 -3.13535 D46 3.13894 -0.00001 0.00133 -0.00137 -0.00004 3.13890 D47 0.00178 -0.00001 0.00030 -0.00051 -0.00021 0.00157 D48 0.00478 0.00001 -0.00189 0.00161 -0.00028 0.00450 D49 -3.13911 -0.00000 -0.00010 -0.00025 -0.00034 -3.13946 D50 -3.14123 0.00000 -0.00086 0.00075 -0.00011 -3.14134 D51 -0.00194 -0.00001 0.00093 -0.00110 -0.00017 -0.00211 D52 3.14068 -0.00002 0.00448 -0.00087 0.00362 -3.13888 D53 -0.00245 -0.00002 0.00234 0.00052 0.00287 0.00043 D54 -0.01001 0.00003 0.00107 0.00019 0.00126 -0.00875 D55 3.13005 0.00003 -0.00106 0.00158 0.00051 3.13056 D56 3.14041 0.00003 -0.00584 0.00208 -0.00374 3.13668 D57 0.01461 -0.00000 -0.00758 0.00221 -0.00537 0.00925 D58 0.00798 -0.00002 -0.00242 0.00104 -0.00139 0.00660 D59 -3.11782 -0.00005 -0.00417 0.00117 -0.00302 -3.12083 D60 0.00446 -0.00001 0.00011 -0.00023 -0.00011 0.00434 D61 3.14004 -0.00002 0.00054 -0.00043 0.00011 3.14015 D62 -3.13560 -0.00001 0.00225 -0.00162 0.00063 -3.13496 D63 -0.00001 -0.00002 0.00267 -0.00182 0.00085 0.00084 D64 0.00329 -0.00002 0.00004 -0.00096 -0.00092 0.00237 D65 3.13821 -0.00002 0.00071 -0.00104 -0.00033 3.13788 D66 -3.13228 -0.00002 -0.00039 -0.00075 -0.00114 -3.13342 D67 0.00264 -0.00001 0.00028 -0.00083 -0.00055 0.00209 D68 -0.00528 0.00004 -0.00138 0.00217 0.00079 -0.00450 D69 3.13312 0.00002 0.00090 -0.00019 0.00072 3.13383 D70 -3.14021 0.00003 -0.00205 0.00225 0.00020 -3.14001 D71 -0.00181 0.00001 0.00024 -0.00011 0.00013 -0.00168 D72 -0.00042 -0.00002 0.00260 -0.00223 0.00038 -0.00004 D73 3.12556 0.00001 0.00437 -0.00238 0.00199 3.12755 D74 -3.13883 0.00000 0.00033 0.00012 0.00045 -3.13838 D75 -0.01285 0.00004 0.00209 -0.00003 0.00207 -0.01079 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.094218 0.001800 NO RMS Displacement 0.017756 0.001200 NO Predicted change in Energy=-1.847702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139740 0.065658 -0.024234 2 6 0 0.026839 -0.057208 1.509910 3 6 0 1.373775 -0.091006 2.206308 4 6 0 2.160481 1.061801 2.285193 5 6 0 3.391405 1.034141 2.930557 6 6 0 3.853544 -0.146694 3.507618 7 6 0 3.074895 -1.296985 3.438696 8 6 0 1.841521 -1.266098 2.793651 9 1 0 1.238206 -2.165750 2.745008 10 1 0 3.423893 -2.218291 3.889772 11 1 0 4.812697 -0.167358 4.011206 12 1 0 3.991212 1.935075 2.984532 13 1 0 1.801786 1.986738 1.849382 14 8 0 -0.769966 1.049086 1.949370 15 1 0 -0.792905 1.034511 2.914047 16 1 0 -0.499676 -0.995822 1.730884 17 6 0 0.890182 -1.102827 -0.641421 18 6 0 2.180259 -0.930092 -1.141169 19 6 0 2.873819 -1.994257 -1.711134 20 6 0 2.279838 -3.249161 -1.792947 21 6 0 0.988516 -3.431516 -1.304209 22 6 0 0.301149 -2.366080 -0.733641 23 1 0 -0.708241 -2.524734 -0.370758 24 1 0 0.515193 -4.404159 -1.370350 25 1 0 2.815695 -4.078543 -2.239081 26 1 0 3.875259 -1.840658 -2.095504 27 1 0 2.647242 0.046851 -1.086355 28 8 0 -1.146708 0.241000 -0.624130 29 1 0 -1.805682 -0.266738 -0.136392 30 1 0 0.683155 0.986125 -0.248109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543192 0.000000 3 C 2.553959 1.516691 0.000000 4 C 3.226322 2.530944 1.397889 0.000000 5 C 4.499119 3.811769 2.421016 1.390119 0.000000 6 C 5.129465 4.317698 2.801028 2.412725 1.393177 7 C 4.739601 3.814172 2.422184 2.780395 2.406768 8 C 3.551072 2.530312 1.394489 2.404034 2.777045 9 H 3.722165 2.727421 2.147822 3.388083 3.861346 10 H 5.596564 4.676965 3.400349 3.863921 3.391086 11 H 6.178641 5.401208 3.884542 3.394731 2.152085 12 H 5.232708 4.675463 3.400237 2.145520 1.083681 13 H 3.156482 2.728259 2.151187 1.083560 2.145523 14 O 2.385332 1.432449 2.441608 2.949654 4.275506 15 H 3.231408 1.958425 2.542082 3.019717 4.184342 16 H 2.148496 1.098655 2.134137 3.408447 4.549778 17 C 1.519684 2.543011 3.060589 3.855431 4.856107 18 C 2.530371 3.525246 3.544021 3.963331 4.680175 19 C 3.816289 4.715143 4.606392 5.081237 5.566361 20 C 4.323932 5.115997 5.175803 5.935476 6.472538 21 C 3.819552 4.497781 4.861189 5.869174 6.606754 22 C 2.538239 3.231045 3.869081 4.931617 5.876864 23 H 2.747596 3.188407 4.110851 5.305364 6.353847 24 H 4.683189 5.237401 5.668592 6.778399 7.506364 25 H 5.407465 6.164721 6.143376 6.879062 7.293568 26 H 4.677425 5.566870 5.274874 5.527680 5.810325 27 H 2.723237 3.690248 3.533037 3.554490 4.202868 28 O 1.430233 2.453623 3.804529 4.480555 5.818878 29 H 1.976799 2.472316 3.953236 4.833172 6.173182 30 H 1.092098 2.147074 2.767911 2.933572 4.176224 6 7 8 9 10 6 C 0.000000 7 C 1.390761 0.000000 8 C 2.410612 1.392209 0.000000 9 H 3.390893 2.146947 1.084310 0.000000 10 H 2.149921 1.083547 2.147569 2.467888 0.000000 11 H 1.083514 2.150298 3.393752 4.286469 2.479889 12 H 2.150891 3.390003 3.860715 4.945016 4.288562 13 H 3.392784 3.863879 3.387354 4.285198 4.947392 14 O 5.023432 4.743953 3.590648 3.873108 5.659449 15 H 4.830844 4.546537 3.499642 3.794160 5.414253 16 H 4.777900 3.973019 2.585291 2.327534 4.642157 17 C 5.187508 4.632281 3.568113 3.566346 5.309959 18 C 5.002482 4.680828 3.963642 4.185294 5.340080 19 C 5.622164 5.200708 4.678562 4.749930 5.632310 20 C 6.340177 5.640319 5.016128 4.780356 5.887686 21 C 6.492466 5.603957 4.712654 4.249783 5.863481 22 C 5.960995 5.122990 4.003061 3.608213 5.581158 23 H 6.442574 5.507398 4.254285 3.691277 5.943110 24 H 7.284584 6.271644 5.380100 4.740189 6.395892 25 H 7.039966 6.327827 5.846987 5.566721 6.433761 26 H 5.853629 5.618144 5.326354 5.521801 6.014140 27 H 4.753653 4.739712 4.174622 4.643310 5.522309 28 O 6.498012 6.057548 4.783523 4.778216 6.878504 29 H 6.732018 6.136994 4.783928 4.601518 6.882370 30 H 5.043821 4.952327 3.958109 4.381911 5.907791 11 12 13 14 15 11 H 0.000000 12 H 2.479742 0.000000 13 H 4.287096 2.466743 0.000000 14 O 6.074292 4.952307 2.739178 0.000000 15 H 5.837038 4.868650 2.961869 0.965059 0.000000 16 H 5.840165 5.507256 3.769142 2.074233 2.368144 17 C 6.156961 5.656216 4.071920 3.754866 4.476867 18 C 5.835963 5.339489 4.194583 4.708758 5.398531 19 C 6.312050 6.223945 5.447462 5.994863 6.634047 20 C 7.042803 7.254614 6.396071 6.463836 7.067346 21 C 7.316606 7.497318 6.321709 5.809804 6.396290 22 C 6.906664 6.778002 5.279293 4.473164 5.105545 23 H 7.432334 7.296077 5.619843 4.261337 4.844103 24 H 8.085800 8.440000 7.270870 6.512301 7.046013 25 H 7.638814 8.051806 7.384522 7.529453 8.106789 26 H 6.400831 6.330591 5.874553 6.803657 7.426570 27 H 5.542581 4.684418 3.618910 4.679467 5.367802 28 O 7.560926 6.503119 4.226047 2.723572 3.643286 29 H 7.811235 6.942055 4.694175 2.674791 3.467585 30 H 6.043625 4.721622 2.579153 2.635230 3.490031 16 17 18 19 20 16 H 0.000000 17 C 2.751542 0.000000 18 C 3.928748 1.394233 0.000000 19 C 4.921872 2.423581 1.392240 0.000000 20 C 5.022013 2.804266 2.410978 1.390789 0.000000 21 C 4.166426 2.423169 2.775600 2.405341 1.392706 22 C 2.931349 1.396879 2.399832 2.777116 2.411882 23 H 2.607292 2.156393 3.388193 3.861239 3.387629 24 H 4.718514 3.401580 3.859289 3.389230 2.150948 25 H 6.021252 3.887802 3.394397 2.150896 1.083537 26 H 5.873249 3.401388 2.147769 1.083612 2.149602 27 H 4.350528 2.146390 1.084202 2.146579 3.390863 28 O 2.737603 2.440305 3.564757 4.726794 5.028775 29 H 2.392475 2.867365 4.163813 5.230856 5.322640 30 H 3.040332 2.135715 2.590514 3.977704 4.782633 21 22 23 24 25 21 C 0.000000 22 C 1.390387 0.000000 23 H 2.138356 1.084308 0.000000 24 H 1.083718 2.145922 2.455243 0.000000 25 H 2.152026 3.394381 4.280547 2.480530 0.000000 26 H 3.389729 3.860700 4.944814 4.288056 2.480205 27 H 3.859775 3.383902 4.287703 4.943458 4.286726 28 O 4.302216 2.984149 2.811714 4.989616 6.080062 29 H 4.380315 3.033592 2.521477 4.901772 6.348880 30 H 4.552378 3.408658 3.778513 5.508430 5.844875 26 27 28 29 30 26 H 0.000000 27 H 2.467609 0.000000 28 O 5.631908 3.826931 0.000000 29 H 6.211959 4.563913 0.964331 0.000000 30 H 4.646838 2.332924 2.011218 2.788630 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607440 1.514273 -0.497234 2 6 0 0.595821 1.507600 0.468974 3 6 0 1.494231 0.298158 0.294441 4 6 0 2.309338 0.177246 -0.834751 5 6 0 3.139448 -0.926701 -0.991756 6 6 0 3.167551 -1.925826 -0.021240 7 6 0 2.364005 -1.810983 1.108070 8 6 0 1.535123 -0.703327 1.263955 9 1 0 0.912474 -0.618598 2.147616 10 1 0 2.383815 -2.580468 1.870680 11 1 0 3.815412 -2.785621 -0.143841 12 1 0 3.766343 -1.007901 -1.871968 13 1 0 2.301748 0.956513 -1.587603 14 8 0 1.304827 2.731900 0.244675 15 1 0 2.103446 2.716660 0.786260 16 1 0 0.199865 1.498492 1.493756 17 6 0 -1.507260 0.304954 -0.304070 18 6 0 -1.528950 -0.718758 -1.250340 19 6 0 -2.352590 -1.828689 -1.082999 20 6 0 -3.172365 -1.925622 0.036316 21 6 0 -3.164882 -0.905230 0.984142 22 6 0 -2.338608 0.199916 0.813561 23 1 0 -2.356643 0.990170 1.555785 24 1 0 -3.805726 -0.969012 1.855747 25 1 0 -3.817046 -2.786538 0.167700 26 1 0 -2.357009 -2.613880 -1.829772 27 1 0 -0.897105 -0.647017 -2.128474 28 8 0 -1.341579 2.737777 -0.399017 29 1 0 -1.337537 3.047872 0.514087 30 1 0 -0.218555 1.499840 -1.517645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7175322 0.4365496 0.3240592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.7689971348 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.55D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.001368 -0.001547 0.001802 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15472323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2256 10. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2258 37. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -692.571331505 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223186 -0.000113159 0.000012328 2 6 0.000193140 -0.000106443 -0.000042256 3 6 0.000041862 0.000270486 -0.000176721 4 6 -0.000042240 0.000010659 0.000009063 5 6 0.000060213 -0.000095606 0.000022926 6 6 0.000029369 0.000073319 -0.000027456 7 6 -0.000002757 -0.000029738 -0.000058118 8 6 -0.000100085 -0.000043934 -0.000053893 9 1 -0.000017528 -0.000025153 0.000027544 10 1 0.000007457 -0.000001616 0.000003639 11 1 -0.000009550 0.000008257 0.000008972 12 1 -0.000012352 0.000010749 0.000005260 13 1 -0.000036931 -0.000042967 -0.000012233 14 8 -0.000043817 -0.000113152 0.000010423 15 1 -0.000033279 0.000056534 -0.000011445 16 1 -0.000039602 -0.000052533 0.000010684 17 6 -0.000318713 -0.000228812 -0.000004812 18 6 -0.000164542 0.000154397 0.000119932 19 6 0.000011289 -0.000063322 0.000020467 20 6 0.000069532 -0.000014325 -0.000014291 21 6 0.000072516 0.000099110 0.000072355 22 6 -0.000052526 -0.000167365 0.000013932 23 1 0.000058715 0.000139050 -0.000023314 24 1 0.000009009 -0.000010882 0.000006970 25 1 -0.000013570 0.000015295 -0.000027933 26 1 0.000004807 0.000049793 -0.000010164 27 1 0.000109660 0.000057909 0.000012754 28 8 -0.000044537 -0.000281365 -0.000498720 29 1 -0.000024139 0.000270565 0.000372070 30 1 0.000065415 0.000174249 0.000232038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498720 RMS 0.000117564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433398 RMS 0.000094652 Search for a local minimum. Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.28D-05 DEPred=-1.85D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 2.4000D+00 2.3859D-01 Trust test= 1.24D+00 RLast= 7.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00167 0.00319 0.00416 0.00694 0.01294 Eigenvalues --- 0.01493 0.01792 0.02144 0.02159 0.02170 Eigenvalues --- 0.02177 0.02180 0.02191 0.02192 0.02197 Eigenvalues --- 0.02198 0.02199 0.02199 0.02202 0.02204 Eigenvalues --- 0.02209 0.02227 0.02306 0.04624 0.04849 Eigenvalues --- 0.05366 0.06101 0.07951 0.08474 0.15947 Eigenvalues --- 0.15973 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16144 Eigenvalues --- 0.16361 0.17438 0.19188 0.20038 0.21391 Eigenvalues --- 0.21999 0.21999 0.22003 0.22139 0.23481 Eigenvalues --- 0.23653 0.24801 0.26853 0.29988 0.30703 Eigenvalues --- 0.33481 0.34313 0.34941 0.35378 0.35535 Eigenvalues --- 0.35542 0.35552 0.35561 0.35571 0.35578 Eigenvalues --- 0.35623 0.35708 0.37243 0.41148 0.41713 Eigenvalues --- 0.42422 0.42509 0.42541 0.42901 0.46288 Eigenvalues --- 0.46449 0.46680 0.46891 0.46896 0.47090 Eigenvalues --- 0.47106 0.47256 0.53925 0.54526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.65894611D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71557 0.83332 -0.20946 -0.39886 0.01187 RFO-DIIS coefs: 0.04757 Iteration 1 RMS(Cart)= 0.01083268 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00006572 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91621 -0.00027 0.00211 -0.00387 -0.00176 2.91445 R2 2.87179 -0.00020 0.00161 -0.00179 -0.00017 2.87161 R3 2.70275 0.00011 0.00227 -0.00096 0.00132 2.70406 R4 2.06377 0.00014 -0.00055 0.00049 -0.00006 2.06371 R5 2.86613 -0.00019 0.00177 -0.00140 0.00037 2.86650 R6 2.70694 0.00000 0.00069 -0.00027 0.00042 2.70735 R7 2.07616 0.00006 -0.00050 0.00029 -0.00021 2.07595 R8 2.64163 -0.00009 0.00056 -0.00023 0.00033 2.64196 R9 2.63520 -0.00001 -0.00002 -0.00033 -0.00035 2.63486 R10 2.62694 0.00005 -0.00026 0.00008 -0.00018 2.62677 R11 2.04763 -0.00002 0.00009 -0.00010 -0.00001 2.04762 R12 2.63272 -0.00004 0.00029 -0.00006 0.00023 2.63295 R13 2.04786 0.00000 -0.00002 0.00001 -0.00001 2.04785 R14 2.62816 0.00004 -0.00038 0.00014 -0.00023 2.62792 R15 2.04754 -0.00000 0.00002 -0.00002 0.00001 2.04755 R16 2.63089 -0.00001 0.00022 -0.00005 0.00017 2.63106 R17 2.04761 0.00001 -0.00003 0.00002 -0.00002 2.04759 R18 2.04905 0.00003 -0.00028 0.00026 -0.00002 2.04903 R19 1.82370 -0.00001 0.00005 0.00000 0.00005 1.82375 R20 2.63472 -0.00006 -0.00043 -0.00042 -0.00085 2.63387 R21 2.63972 -0.00009 0.00153 -0.00064 0.00090 2.64062 R22 2.63095 -0.00000 0.00081 -0.00019 0.00062 2.63157 R23 2.04885 0.00010 -0.00058 0.00056 -0.00002 2.04883 R24 2.62821 -0.00002 -0.00076 0.00012 -0.00064 2.62757 R25 2.04773 0.00001 -0.00007 0.00004 -0.00003 2.04770 R26 2.63183 0.00006 0.00052 0.00015 0.00067 2.63250 R27 2.04759 -0.00001 0.00004 -0.00001 0.00003 2.04762 R28 2.62745 -0.00000 -0.00077 0.00010 -0.00067 2.62678 R29 2.04793 0.00001 -0.00005 0.00001 -0.00003 2.04790 R30 2.04904 -0.00008 0.00039 -0.00025 0.00013 2.04918 R31 1.82232 0.00006 -0.00044 0.00032 -0.00012 1.82220 A1 1.95914 -0.00027 0.00601 -0.00378 0.00224 1.96138 A2 1.94007 0.00010 0.00030 -0.00025 0.00008 1.94014 A3 1.88315 -0.00006 0.00202 -0.00162 0.00041 1.88357 A4 1.94775 0.00014 -0.00501 0.00237 -0.00268 1.94507 A5 1.89557 0.00010 -0.00241 0.00230 -0.00015 1.89541 A6 1.83201 -0.00000 -0.00120 0.00127 0.00005 1.83205 A7 1.97498 -0.00034 0.00363 -0.00400 -0.00037 1.97461 A8 1.85896 0.00007 -0.00063 0.00012 -0.00051 1.85845 A9 1.87867 0.00008 0.00144 0.00000 0.00145 1.88013 A10 1.95017 0.00020 -0.00229 0.00247 0.00016 1.95033 A11 1.89042 0.00006 -0.00129 0.00121 -0.00009 1.89033 A12 1.90872 -0.00008 -0.00080 0.00019 -0.00061 1.90811 A13 2.10288 0.00018 -0.00195 0.00120 -0.00074 2.10214 A14 2.10604 -0.00025 0.00247 -0.00173 0.00074 2.10678 A15 2.07418 0.00007 -0.00053 0.00054 0.00000 2.07418 A16 2.10380 -0.00004 0.00031 -0.00029 0.00002 2.10382 A17 2.08858 -0.00003 0.00031 -0.00025 0.00006 2.08864 A18 2.09074 0.00007 -0.00064 0.00056 -0.00008 2.09066 A19 2.09773 0.00001 -0.00005 -0.00001 -0.00006 2.09767 A20 2.09057 -0.00001 0.00020 -0.00004 0.00016 2.09073 A21 2.09488 -0.00000 -0.00015 0.00005 -0.00010 2.09478 A22 2.08839 -0.00000 -0.00004 0.00003 -0.00001 2.08838 A23 2.09708 0.00000 -0.00009 0.00002 -0.00007 2.09700 A24 2.09771 -0.00000 0.00013 -0.00005 0.00008 2.09780 A25 2.09510 -0.00000 0.00004 0.00004 0.00008 2.09518 A26 2.09705 0.00000 0.00010 0.00004 0.00014 2.09719 A27 2.09103 0.00000 -0.00014 -0.00008 -0.00022 2.09081 A28 2.10714 -0.00003 0.00029 -0.00031 -0.00002 2.10712 A29 2.08706 0.00003 -0.00009 0.00021 0.00012 2.08718 A30 2.08898 0.00000 -0.00020 0.00010 -0.00010 2.08888 A31 1.88412 0.00012 -0.00190 0.00164 -0.00027 1.88386 A32 2.10277 -0.00043 0.00458 -0.00276 0.00181 2.10458 A33 2.11055 0.00032 -0.00357 0.00185 -0.00173 2.10882 A34 2.06980 0.00011 -0.00103 0.00093 -0.00011 2.06970 A35 2.10946 -0.00002 0.00038 -0.00033 0.00005 2.10950 A36 2.08524 0.00008 -0.00063 0.00043 -0.00020 2.08505 A37 2.08848 -0.00006 0.00025 -0.00010 0.00015 2.08863 A38 2.09555 -0.00002 0.00005 -0.00003 0.00002 2.09557 A39 2.09123 -0.00003 0.00024 -0.00031 -0.00008 2.09115 A40 2.09639 0.00005 -0.00028 0.00034 0.00006 2.09645 A41 2.08690 -0.00002 0.00021 -0.00011 0.00010 2.08699 A42 2.09863 0.00001 0.00006 -0.00001 0.00004 2.09867 A43 2.09764 0.00001 -0.00027 0.00013 -0.00014 2.09751 A44 2.09677 0.00005 -0.00046 0.00025 -0.00021 2.09656 A45 2.09562 -0.00003 -0.00009 -0.00007 -0.00016 2.09546 A46 2.09079 -0.00002 0.00056 -0.00019 0.00037 2.09116 A47 2.10785 -0.00009 0.00086 -0.00070 0.00016 2.10802 A48 2.09760 -0.00008 0.00107 -0.00095 0.00012 2.09772 A49 2.07765 0.00018 -0.00192 0.00165 -0.00027 2.07738 A50 1.91554 -0.00023 0.00383 -0.00425 -0.00042 1.91512 D1 1.05716 -0.00009 0.00136 -0.00106 0.00029 1.05746 D2 -3.07656 -0.00001 0.00030 -0.00040 -0.00011 -3.07666 D3 -1.03103 -0.00002 -0.00021 -0.00013 -0.00035 -1.03138 D4 -3.03061 -0.00004 -0.00047 -0.00101 -0.00148 -3.03208 D5 -0.88114 0.00005 -0.00154 -0.00036 -0.00187 -0.88302 D6 1.16439 0.00003 -0.00204 -0.00008 -0.00212 1.16227 D7 -1.03079 -0.00002 -0.00057 -0.00056 -0.00114 -1.03193 D8 1.11867 0.00006 -0.00164 0.00010 -0.00154 1.11713 D9 -3.11898 0.00005 -0.00215 0.00037 -0.00178 -3.12077 D10 -1.87883 0.00011 -0.01973 0.00348 -0.01626 -1.89509 D11 1.27450 0.00006 -0.01517 0.00156 -0.01361 1.26088 D12 2.21313 0.00008 -0.02092 0.00489 -0.01600 2.19713 D13 -0.91673 0.00002 -0.01635 0.00297 -0.01335 -0.93008 D14 0.20187 -0.00006 -0.01511 0.00066 -0.01447 0.18739 D15 -2.92800 -0.00011 -0.01055 -0.00126 -0.01182 -2.93982 D16 -0.61537 0.00030 0.00893 0.00660 0.01552 -0.59985 D17 1.58636 0.00013 0.01326 0.00324 0.01648 1.60284 D18 -2.64683 0.00032 0.00704 0.00791 0.01497 -2.63186 D19 1.24945 0.00001 0.00554 -0.00328 0.00226 1.25171 D20 -1.90671 0.00004 0.00497 -0.00234 0.00263 -1.90408 D21 -0.84875 0.00001 0.00546 -0.00239 0.00307 -0.84568 D22 2.27827 0.00005 0.00489 -0.00145 0.00344 2.28172 D23 -2.95229 -0.00005 0.00873 -0.00494 0.00379 -2.94850 D24 0.17473 -0.00002 0.00817 -0.00400 0.00416 0.17889 D25 -3.06047 0.00012 0.00386 0.00007 0.00393 -3.05654 D26 -0.89558 -0.00013 0.00650 -0.00328 0.00322 -0.89237 D27 1.19724 0.00002 0.00288 -0.00009 0.00280 1.20004 D28 3.13448 0.00004 -0.00248 0.00272 0.00025 3.13473 D29 0.00528 0.00003 -0.00081 0.00076 -0.00004 0.00524 D30 0.00720 0.00001 -0.00195 0.00182 -0.00013 0.00707 D31 -3.12201 -0.00001 -0.00028 -0.00014 -0.00042 -3.12242 D32 -3.13628 -0.00005 0.00308 -0.00312 -0.00005 -3.13633 D33 0.00767 -0.00004 0.00122 -0.00126 -0.00004 0.00763 D34 -0.00902 -0.00002 0.00251 -0.00219 0.00031 -0.00871 D35 3.13493 -0.00001 0.00065 -0.00033 0.00032 3.13525 D36 -0.00086 0.00000 0.00072 -0.00088 -0.00016 -0.00101 D37 -3.14150 0.00000 0.00030 -0.00061 -0.00031 3.14138 D38 3.12833 0.00001 -0.00095 0.00108 0.00013 3.12846 D39 -0.01231 0.00002 -0.00137 0.00135 -0.00002 -0.01233 D40 -0.00378 -0.00000 -0.00001 0.00027 0.00026 -0.00352 D41 -3.14071 0.00001 -0.00081 0.00100 0.00019 -3.14052 D42 3.13686 -0.00000 0.00041 0.00000 0.00041 3.13727 D43 -0.00006 0.00000 -0.00038 0.00072 0.00034 0.00028 D44 0.00198 -0.00000 0.00056 -0.00064 -0.00008 0.00191 D45 -3.13535 0.00001 -0.00043 0.00023 -0.00020 -3.13555 D46 3.13890 -0.00001 0.00136 -0.00136 -0.00001 3.13890 D47 0.00157 -0.00000 0.00036 -0.00049 -0.00013 0.00144 D48 0.00450 0.00001 -0.00183 0.00162 -0.00021 0.00429 D49 -3.13946 0.00000 0.00003 -0.00024 -0.00022 -3.13967 D50 -3.14134 0.00000 -0.00084 0.00075 -0.00009 -3.14143 D51 -0.00211 -0.00001 0.00102 -0.00111 -0.00009 -0.00220 D52 -3.13888 -0.00004 0.00487 -0.00163 0.00327 -3.13562 D53 0.00043 -0.00002 0.00278 -0.00020 0.00261 0.00304 D54 -0.00875 0.00001 0.00042 0.00025 0.00066 -0.00809 D55 3.13056 0.00003 -0.00167 0.00168 0.00000 3.13057 D56 3.13668 0.00005 -0.00626 0.00285 -0.00338 3.13330 D57 0.00925 0.00005 -0.00733 0.00298 -0.00434 0.00491 D58 0.00660 0.00000 -0.00178 0.00099 -0.00080 0.00580 D59 -3.12083 -0.00000 -0.00285 0.00112 -0.00175 -3.12258 D60 0.00434 -0.00001 0.00027 -0.00025 0.00002 0.00437 D61 3.14015 -0.00001 0.00072 -0.00052 0.00020 3.14035 D62 -3.13496 -0.00003 0.00236 -0.00169 0.00069 -3.13428 D63 0.00084 -0.00003 0.00281 -0.00196 0.00086 0.00170 D64 0.00237 -0.00001 0.00039 -0.00097 -0.00059 0.00178 D65 3.13788 -0.00001 0.00085 -0.00101 -0.00017 3.13771 D66 -3.13342 -0.00000 -0.00006 -0.00071 -0.00077 -3.13419 D67 0.00209 -0.00001 0.00040 -0.00074 -0.00034 0.00175 D68 -0.00450 0.00002 -0.00174 0.00220 0.00046 -0.00404 D69 3.13383 0.00000 0.00048 -0.00013 0.00035 3.13418 D70 -3.14001 0.00003 -0.00220 0.00224 0.00004 -3.13997 D71 -0.00168 0.00001 0.00002 -0.00009 -0.00007 -0.00175 D72 -0.00004 -0.00002 0.00246 -0.00222 0.00024 0.00020 D73 3.12755 -0.00002 0.00355 -0.00237 0.00119 3.12874 D74 -3.13838 -0.00000 0.00025 0.00010 0.00035 -3.13802 D75 -0.01079 -0.00000 0.00134 -0.00005 0.00130 -0.00949 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.058795 0.001800 NO RMS Displacement 0.010829 0.001200 NO Predicted change in Energy=-2.935323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145200 0.065450 -0.024515 2 6 0 0.027425 -0.056735 1.508382 3 6 0 1.372568 -0.091687 2.208609 4 6 0 2.158403 1.061670 2.291141 5 6 0 3.387688 1.033896 2.939414 6 6 0 3.849112 -0.147574 3.516035 7 6 0 3.071476 -1.298171 3.443360 8 6 0 1.839674 -1.267229 2.795128 9 1 0 1.237314 -2.167339 2.743481 10 1 0 3.419826 -2.220018 3.893810 11 1 0 4.806975 -0.168276 4.022078 12 1 0 3.986990 1.934995 2.996023 13 1 0 1.800330 1.986979 1.855621 14 8 0 -0.769325 1.051238 1.944422 15 1 0 -0.792461 1.039251 2.909156 16 1 0 -0.501185 -0.994003 1.729522 17 6 0 0.895537 -1.102791 -0.642066 18 6 0 2.178991 -0.928715 -1.156921 19 6 0 2.869158 -1.993561 -1.730521 20 6 0 2.277906 -3.250094 -1.800553 21 6 0 0.992639 -3.434314 -1.295806 22 6 0 0.309169 -2.368654 -0.721845 23 1 0 -0.695049 -2.529155 -0.345467 24 1 0 0.521646 -4.408665 -1.352507 25 1 0 2.810898 -4.079823 -2.249503 26 1 0 3.865819 -1.838784 -2.126618 27 1 0 2.643488 0.049897 -1.111829 28 8 0 -1.139937 0.240090 -0.629067 29 1 0 -1.802359 -0.256631 -0.134827 30 1 0 0.689206 0.985762 -0.247439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542262 0.000000 3 C 2.553031 1.516889 0.000000 4 C 3.226097 2.530733 1.398063 0.000000 5 C 4.498498 3.811653 2.421099 1.390025 0.000000 6 C 5.128337 4.317895 2.801027 2.412702 1.393296 7 C 4.738006 3.814649 2.422086 2.780316 2.406758 8 C 3.549318 2.530861 1.394307 2.404030 2.777110 9 H 3.720196 2.728361 2.147723 3.388143 3.861398 10 H 5.594623 4.677440 3.400141 3.863833 3.391144 11 H 6.177515 5.401408 3.884544 3.394678 2.152151 12 H 5.232418 4.675278 3.400392 2.145527 1.083674 13 H 3.156999 2.727735 2.151379 1.083555 2.145385 14 O 2.384291 1.432670 2.442085 2.948205 4.274466 15 H 3.230158 1.958460 2.541090 3.014970 4.180262 16 H 2.148696 1.098545 2.134162 3.408022 4.549675 17 C 1.519592 2.544067 3.062064 3.857904 4.858316 18 C 2.531208 3.534604 3.560579 3.981355 4.700292 19 C 3.817058 4.724112 4.623164 5.100331 5.589513 20 C 4.323839 5.119694 5.183488 5.945380 6.484710 21 C 3.818727 4.494791 4.857821 5.868480 6.605925 22 C 2.537324 3.224633 3.860434 4.925938 5.870216 23 H 2.746088 3.173576 4.091405 5.290360 6.336759 24 H 4.682198 5.231466 5.660558 6.773456 7.500416 25 H 5.407384 6.168845 6.152136 6.890438 7.308054 26 H 4.678456 5.578727 5.297436 5.553782 5.843421 27 H 2.724690 3.704141 3.558172 3.583182 4.234932 28 O 1.430929 2.453472 3.804624 4.481256 5.819241 29 H 1.977091 2.467428 3.949565 4.828134 6.168711 30 H 1.092069 2.146547 2.767680 2.934057 4.176141 6 7 8 9 10 6 C 0.000000 7 C 1.390638 0.000000 8 C 2.410638 1.392299 0.000000 9 H 3.390837 2.146959 1.084298 0.000000 10 H 2.149889 1.083538 2.147507 2.467669 0.000000 11 H 1.083517 2.150241 3.393815 4.286437 2.479976 12 H 2.150934 3.389932 3.860772 4.945062 4.288570 13 H 3.392756 3.863798 3.387342 4.285282 4.947302 14 O 5.023652 4.745343 3.592473 3.876123 5.661290 15 H 4.829188 4.547408 3.501569 3.798638 5.416247 16 H 4.778405 3.974124 2.586463 2.329637 4.643445 17 C 5.189012 4.632881 3.568296 3.565389 5.309840 18 C 5.023545 4.700597 3.981008 4.199296 5.358826 19 C 5.647506 5.224322 4.697754 4.765481 5.655759 20 C 6.352986 5.651405 5.024350 4.785754 5.898374 21 C 6.489677 5.598604 4.706322 4.240393 5.856438 22 C 5.951808 5.111282 3.990574 3.593114 5.567993 23 H 6.421256 5.482448 4.228548 3.661494 5.916015 24 H 7.275413 6.259165 5.367374 4.723647 6.380711 25 H 7.055629 6.341464 5.856813 5.573477 6.447477 26 H 5.890671 5.652247 5.353085 5.543901 6.048950 27 H 4.786402 4.769717 4.200625 4.664426 5.550823 28 O 6.497905 6.056971 4.782803 4.777145 6.877498 29 H 6.729027 6.135347 4.782295 4.601638 6.881571 30 H 5.043133 4.951116 3.956862 4.380419 5.906204 11 12 13 14 15 11 H 0.000000 12 H 2.479700 0.000000 13 H 4.287023 2.466718 0.000000 14 O 6.074453 4.950699 2.736170 0.000000 15 H 5.835272 4.863441 2.954775 0.965086 0.000000 16 H 5.840736 5.506974 3.768173 2.073907 2.368649 17 C 6.158482 5.658702 4.074772 3.755200 4.477595 18 C 5.857184 5.358791 4.209521 4.714988 5.406977 19 C 6.338706 6.246865 5.463287 6.001214 6.643193 20 C 7.056687 7.267273 6.404891 6.466213 7.071562 21 C 7.314100 7.497694 6.322521 5.807217 6.393830 22 C 6.897588 6.772762 5.276213 4.468533 5.100154 23 H 7.410902 7.281187 5.609561 4.250684 4.830691 24 H 8.076578 8.435659 7.268520 6.507449 7.040486 25 H 7.656190 8.067017 7.394550 7.532249 8.111773 26 H 6.440717 6.363768 5.895840 6.812499 7.439198 27 H 5.575417 4.715192 3.642658 4.689418 5.380788 28 O 7.560798 6.503796 4.227348 2.723630 3.643956 29 H 7.808390 6.937003 4.687754 2.664762 3.459051 30 H 6.042896 4.721913 2.580677 2.633601 3.487448 16 17 18 19 20 16 H 0.000000 17 C 2.754468 0.000000 18 C 3.939437 1.393784 0.000000 19 C 4.932568 2.423507 1.392568 0.000000 20 C 5.027398 2.804273 2.410985 1.390452 0.000000 21 C 4.164041 2.423387 2.775742 2.405425 1.393061 22 C 2.924986 1.397355 2.399781 2.776988 2.411736 23 H 2.588408 2.156954 3.388211 3.861193 3.387550 24 H 4.712219 3.401959 3.859417 3.389164 2.151158 25 H 6.027007 3.887824 3.394484 2.150633 1.083552 26 H 5.886781 3.401199 2.148005 1.083596 2.149321 27 H 4.364856 2.145856 1.084192 2.146958 3.390860 28 O 2.737504 2.438576 3.558092 4.719666 5.023487 29 H 2.390098 2.872616 4.165036 5.233187 5.327666 30 H 3.040539 2.135499 2.590722 3.978453 4.783159 21 22 23 24 25 21 C 0.000000 22 C 1.390033 0.000000 23 H 2.137931 1.084379 0.000000 24 H 1.083702 2.145816 2.455003 0.000000 25 H 2.152274 3.394183 4.280372 2.480607 0.000000 26 H 3.389856 3.860557 4.944758 4.288010 2.479962 27 H 3.859906 3.383861 4.287732 4.943573 4.286830 28 O 4.300426 2.985642 2.819055 4.989504 6.074253 29 H 4.388343 3.043646 2.536704 4.911531 6.353801 30 H 4.552825 3.409046 3.778943 5.509001 5.845510 26 27 28 29 30 26 H 0.000000 27 H 2.467997 0.000000 28 O 5.623341 3.818840 0.000000 29 H 6.212784 4.562241 0.964265 0.000000 30 H 4.647606 2.332858 2.011823 2.786417 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603266 1.512558 -0.494884 2 6 0 0.600237 1.505288 0.469533 3 6 0 1.497289 0.294720 0.294107 4 6 0 2.312671 0.174953 -0.835224 5 6 0 3.141507 -0.929570 -0.994063 6 6 0 3.168293 -1.930488 -0.025188 7 6 0 2.364519 -1.816821 1.103927 8 6 0 1.536639 -0.708552 1.261572 9 1 0 0.913675 -0.625006 2.145110 10 1 0 2.383057 -2.587646 1.865202 11 1 0 3.815341 -2.790704 -0.149149 12 1 0 3.768390 -1.010129 -1.874333 13 1 0 2.306032 0.955458 -1.586795 14 8 0 1.309914 2.729072 0.243142 15 1 0 2.110950 2.712024 0.781139 16 1 0 0.206836 1.497539 1.495193 17 6 0 -1.506057 0.305435 -0.302578 18 6 0 -1.546242 -0.709303 -1.257211 19 6 0 -2.376643 -1.814673 -1.090366 20 6 0 -3.184372 -1.915363 0.036928 21 6 0 -3.158031 -0.903704 0.994253 22 6 0 -2.325318 0.196224 0.824137 23 1 0 -2.327883 0.979108 1.574446 24 1 0 -3.789402 -0.970810 1.872477 25 1 0 -3.834259 -2.772437 0.167913 26 1 0 -2.395266 -2.593152 -1.843895 27 1 0 -0.924156 -0.634074 -2.141983 28 8 0 -1.337891 2.736449 -0.395005 29 1 0 -1.321026 3.052807 0.515731 30 1 0 -0.215836 1.498632 -1.515824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7180695 0.4353371 0.3238469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.5417853945 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.55D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000842 -0.000921 0.001139 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15472323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2266 1135. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1086 1067. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -692.571335064 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145147 -0.000057698 -0.000530020 2 6 0.000313498 -0.000078075 0.000249234 3 6 0.000033909 0.000564286 -0.000278719 4 6 -0.000068876 -0.000054539 -0.000028445 5 6 0.000119585 -0.000179940 0.000078855 6 6 0.000046074 0.000180899 -0.000050101 7 6 -0.000074047 -0.000090953 -0.000088021 8 6 -0.000094577 -0.000124007 -0.000011935 9 1 -0.000030792 -0.000026761 0.000033908 10 1 0.000019707 0.000001224 0.000011967 11 1 -0.000010848 0.000001553 0.000004768 12 1 -0.000023421 0.000021188 0.000009291 13 1 -0.000054040 -0.000053818 -0.000012122 14 8 0.000013038 -0.000167156 0.000069162 15 1 -0.000075644 0.000062371 -0.000031152 16 1 -0.000025070 -0.000121521 -0.000043986 17 6 -0.000745419 -0.000674342 0.000201619 18 6 -0.000007433 0.000218937 0.000062818 19 6 0.000011151 0.000131495 0.000092212 20 6 -0.000086265 -0.000173313 0.000035273 21 6 0.000310784 0.000075912 -0.000048110 22 6 -0.000024936 -0.000051521 0.000094437 23 1 0.000075571 0.000192584 -0.000087161 24 1 -0.000000446 -0.000017572 0.000025878 25 1 -0.000016682 0.000022264 -0.000025534 26 1 0.000006790 0.000062035 -0.000023800 27 1 0.000157249 0.000069632 0.000012171 28 8 0.000039505 -0.000228031 -0.000400403 29 1 -0.000080447 0.000277975 0.000374340 30 1 0.000126934 0.000216892 0.000303578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745419 RMS 0.000184080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805048 RMS 0.000143028 Search for a local minimum. Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.56D-06 DEPred=-2.94D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 2.4000D+00 1.4000D-01 Trust test= 1.21D+00 RLast= 4.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00160 0.00326 0.00363 0.00655 0.01290 Eigenvalues --- 0.01493 0.01792 0.02143 0.02159 0.02170 Eigenvalues --- 0.02177 0.02181 0.02191 0.02192 0.02196 Eigenvalues --- 0.02197 0.02199 0.02199 0.02203 0.02205 Eigenvalues --- 0.02207 0.02226 0.02266 0.04639 0.04862 Eigenvalues --- 0.05343 0.06027 0.07956 0.08366 0.15943 Eigenvalues --- 0.15966 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16072 Eigenvalues --- 0.16368 0.17422 0.19207 0.20028 0.21242 Eigenvalues --- 0.21998 0.22001 0.22003 0.22100 0.23478 Eigenvalues --- 0.23643 0.24729 0.26927 0.29735 0.30387 Eigenvalues --- 0.31804 0.34290 0.34690 0.35377 0.35490 Eigenvalues --- 0.35536 0.35546 0.35552 0.35562 0.35574 Eigenvalues --- 0.35579 0.35707 0.35964 0.41126 0.41665 Eigenvalues --- 0.42419 0.42506 0.42565 0.42777 0.46241 Eigenvalues --- 0.46417 0.46675 0.46822 0.46906 0.47038 Eigenvalues --- 0.47092 0.47109 0.53858 0.54527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.70459600D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.57293 -2.00000 1.82809 -0.17923 -0.25735 RFO-DIIS coefs: 0.03557 0.00000 Iteration 1 RMS(Cart)= 0.00562900 RMS(Int)= 0.00002658 Iteration 2 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91445 -0.00008 0.00298 -0.00438 -0.00140 2.91305 R2 2.87161 -0.00020 0.00137 -0.00176 -0.00039 2.87122 R3 2.70406 0.00005 -0.00021 0.00102 0.00081 2.70487 R4 2.06371 0.00019 -0.00033 0.00064 0.00031 2.06402 R5 2.86650 -0.00027 0.00077 -0.00104 -0.00027 2.86623 R6 2.70735 -0.00003 0.00002 0.00015 0.00017 2.70752 R7 2.07595 0.00010 -0.00019 0.00024 0.00005 2.07600 R8 2.64196 -0.00017 0.00003 -0.00005 -0.00002 2.64193 R9 2.63486 0.00007 0.00034 -0.00050 -0.00016 2.63470 R10 2.62677 0.00010 0.00005 -0.00002 0.00003 2.62679 R11 2.04762 -0.00003 0.00004 -0.00010 -0.00007 2.04755 R12 2.63295 -0.00010 -0.00008 0.00009 0.00001 2.63296 R13 2.04785 0.00000 0.00000 -0.00001 -0.00000 2.04784 R14 2.62792 0.00010 0.00003 -0.00004 -0.00000 2.62792 R15 2.04755 -0.00001 0.00001 -0.00002 -0.00001 2.04754 R16 2.63106 -0.00004 -0.00010 0.00013 0.00003 2.63109 R17 2.04759 0.00001 -0.00001 0.00002 0.00001 2.04760 R18 2.04903 0.00004 -0.00013 0.00019 0.00006 2.04909 R19 1.82375 -0.00003 -0.00002 0.00002 0.00001 1.82375 R20 2.63387 0.00010 0.00068 -0.00109 -0.00040 2.63347 R21 2.64062 -0.00025 0.00003 0.00024 0.00027 2.64089 R22 2.63157 -0.00013 -0.00021 0.00043 0.00021 2.63179 R23 2.04883 0.00013 -0.00033 0.00052 0.00019 2.04902 R24 2.62757 0.00010 0.00026 -0.00053 -0.00027 2.62730 R25 2.04770 0.00002 -0.00002 0.00004 0.00002 2.04772 R26 2.63250 -0.00006 -0.00046 0.00080 0.00033 2.63284 R27 2.04762 -0.00002 0.00000 -0.00001 -0.00000 2.04761 R28 2.62678 0.00013 0.00030 -0.00053 -0.00023 2.62656 R29 2.04790 0.00002 0.00001 0.00000 0.00001 2.04791 R30 2.04918 -0.00013 0.00005 -0.00022 -0.00017 2.04901 R31 1.82220 0.00010 -0.00008 0.00013 0.00005 1.82225 A1 1.96138 -0.00051 0.00186 -0.00126 0.00060 1.96198 A2 1.94014 0.00016 -0.00045 0.00047 0.00004 1.94019 A3 1.88357 -0.00007 0.00048 -0.00188 -0.00139 1.88218 A4 1.94507 0.00032 0.00003 -0.00033 -0.00031 1.94476 A5 1.89541 0.00016 -0.00132 0.00171 0.00036 1.89577 A6 1.83205 -0.00003 -0.00078 0.00146 0.00066 1.83271 A7 1.97461 -0.00040 0.00308 -0.00396 -0.00089 1.97372 A8 1.85845 0.00014 -0.00034 0.00002 -0.00032 1.85813 A9 1.88013 0.00004 -0.00096 0.00141 0.00046 1.88058 A10 1.95033 0.00019 -0.00126 0.00230 0.00103 1.95136 A11 1.89033 0.00010 -0.00075 0.00088 0.00013 1.89046 A12 1.90811 -0.00008 0.00020 -0.00063 -0.00043 1.90768 A13 2.10214 0.00031 -0.00022 0.00055 0.00033 2.10247 A14 2.10678 -0.00039 0.00058 -0.00109 -0.00051 2.10627 A15 2.07418 0.00008 -0.00038 0.00058 0.00020 2.07438 A16 2.10382 -0.00005 0.00020 -0.00033 -0.00013 2.10369 A17 2.08864 -0.00005 0.00018 -0.00035 -0.00016 2.08848 A18 2.09066 0.00010 -0.00040 0.00070 0.00030 2.09096 A19 2.09767 0.00003 0.00002 -0.00000 0.00002 2.09769 A20 2.09073 -0.00003 -0.00004 0.00005 0.00001 2.09074 A21 2.09478 0.00000 0.00002 -0.00005 -0.00003 2.09476 A22 2.08838 -0.00000 -0.00003 0.00001 -0.00001 2.08836 A23 2.09700 0.00001 0.00003 -0.00005 -0.00002 2.09698 A24 2.09780 -0.00001 -0.00001 0.00003 0.00003 2.09783 A25 2.09518 -0.00002 -0.00004 0.00008 0.00004 2.09522 A26 2.09719 -0.00001 -0.00007 0.00012 0.00005 2.09724 A27 2.09081 0.00003 0.00011 -0.00021 -0.00009 2.09072 A28 2.10712 -0.00004 0.00023 -0.00035 -0.00012 2.10700 A29 2.08718 0.00003 -0.00019 0.00037 0.00018 2.08736 A30 2.08888 0.00001 -0.00004 -0.00002 -0.00006 2.08883 A31 1.88386 0.00018 -0.00078 0.00139 0.00061 1.88446 A32 2.10458 -0.00081 0.00088 -0.00157 -0.00070 2.10388 A33 2.10882 0.00067 -0.00027 0.00078 0.00051 2.10933 A34 2.06970 0.00013 -0.00063 0.00082 0.00019 2.06989 A35 2.10950 -0.00003 0.00020 -0.00023 -0.00003 2.10948 A36 2.08505 0.00011 -0.00022 0.00056 0.00034 2.08538 A37 2.08863 -0.00009 0.00002 -0.00032 -0.00031 2.08832 A38 2.09557 -0.00002 0.00007 -0.00006 0.00001 2.09558 A39 2.09115 -0.00004 0.00022 -0.00047 -0.00026 2.09090 A40 2.09645 0.00006 -0.00028 0.00053 0.00025 2.09670 A41 2.08699 -0.00003 -0.00001 -0.00004 -0.00005 2.08694 A42 2.09867 0.00002 -0.00001 0.00009 0.00008 2.09875 A43 2.09751 0.00002 0.00002 -0.00005 -0.00002 2.09748 A44 2.09656 0.00008 -0.00008 0.00019 0.00011 2.09667 A45 2.09546 -0.00003 0.00015 -0.00033 -0.00018 2.09528 A46 2.09116 -0.00005 -0.00006 0.00014 0.00008 2.09123 A47 2.10802 -0.00013 0.00043 -0.00065 -0.00022 2.10780 A48 2.09772 -0.00010 0.00055 -0.00099 -0.00044 2.09728 A49 2.07738 0.00023 -0.00099 0.00165 0.00066 2.07804 A50 1.91512 -0.00017 0.00263 -0.00375 -0.00112 1.91400 D1 1.05746 -0.00016 -0.00104 0.00446 0.00342 1.06088 D2 -3.07666 -0.00006 -0.00093 0.00486 0.00394 -3.07273 D3 -1.03138 -0.00006 -0.00133 0.00483 0.00350 -1.02788 D4 -3.03208 -0.00000 0.00008 0.00342 0.00351 -3.02858 D5 -0.88302 0.00009 0.00019 0.00382 0.00402 -0.87900 D6 1.16227 0.00010 -0.00022 0.00380 0.00358 1.16585 D7 -1.03193 0.00000 -0.00082 0.00434 0.00352 -1.02841 D8 1.11713 0.00010 -0.00070 0.00474 0.00404 1.12117 D9 -3.12077 0.00010 -0.00111 0.00472 0.00360 -3.11717 D10 -1.89509 0.00019 0.00622 -0.00497 0.00124 -1.89385 D11 1.26088 0.00012 0.00921 -0.00762 0.00159 1.26247 D12 2.19713 0.00013 0.00531 -0.00436 0.00097 2.19809 D13 -0.93008 0.00006 0.00830 -0.00702 0.00131 -0.92878 D14 0.18739 -0.00010 0.00710 -0.00696 0.00013 0.18752 D15 -2.93982 -0.00017 0.01009 -0.00961 0.00047 -2.93935 D16 -0.59985 0.00036 -0.01662 0.03519 0.01856 -0.58129 D17 1.60284 0.00005 -0.01448 0.03364 0.01915 1.62199 D18 -2.63186 0.00038 -0.01655 0.03635 0.01980 -2.61206 D19 1.25171 0.00004 0.00111 0.00245 0.00355 1.25526 D20 -1.90408 0.00008 -0.00065 0.00560 0.00495 -1.89913 D21 -0.84568 -0.00001 0.00027 0.00357 0.00385 -0.84183 D22 2.28172 0.00003 -0.00148 0.00672 0.00524 2.28696 D23 -2.94850 -0.00010 0.00131 0.00235 0.00366 -2.94484 D24 0.17889 -0.00006 -0.00044 0.00550 0.00506 0.18395 D25 -3.05654 0.00011 -0.00254 0.00421 0.00167 -3.05487 D26 -0.89237 -0.00017 0.00027 0.00073 0.00100 -0.89137 D27 1.20004 0.00002 -0.00134 0.00287 0.00153 1.20156 D28 3.13473 0.00004 -0.00258 0.00425 0.00167 3.13640 D29 0.00524 0.00003 -0.00135 0.00230 0.00094 0.00618 D30 0.00707 0.00001 -0.00087 0.00117 0.00031 0.00738 D31 -3.12242 -0.00000 0.00036 -0.00079 -0.00042 -3.12284 D32 -3.13633 -0.00006 0.00284 -0.00473 -0.00188 -3.13821 D33 0.00763 -0.00005 0.00164 -0.00315 -0.00150 0.00612 D34 -0.00871 -0.00002 0.00112 -0.00162 -0.00050 -0.00921 D35 3.13525 -0.00001 -0.00008 -0.00004 -0.00013 3.13512 D36 -0.00101 0.00001 0.00045 -0.00048 -0.00002 -0.00104 D37 3.14138 0.00001 0.00035 -0.00044 -0.00009 3.14129 D38 3.12846 0.00002 -0.00077 0.00148 0.00070 3.12917 D39 -0.01233 0.00002 -0.00088 0.00151 0.00063 -0.01170 D40 -0.00352 -0.00001 -0.00028 0.00021 -0.00007 -0.00360 D41 -3.14052 0.00000 -0.00070 0.00092 0.00022 -3.14029 D42 3.13727 -0.00001 -0.00018 0.00018 -0.00000 3.13727 D43 0.00028 -0.00000 -0.00060 0.00089 0.00029 0.00057 D44 0.00191 -0.00000 0.00053 -0.00065 -0.00012 0.00178 D45 -3.13555 0.00001 -0.00002 0.00015 0.00012 -3.13543 D46 3.13890 -0.00001 0.00095 -0.00136 -0.00042 3.13848 D47 0.00144 -0.00000 0.00039 -0.00056 -0.00017 0.00127 D48 0.00429 0.00002 -0.00096 0.00138 0.00041 0.00470 D49 -3.13967 0.00001 0.00024 -0.00020 0.00004 -3.13963 D50 -3.14143 0.00001 -0.00041 0.00058 0.00017 -3.14126 D51 -0.00220 -0.00000 0.00080 -0.00100 -0.00020 -0.00241 D52 -3.13562 -0.00007 0.00153 -0.00071 0.00084 -3.13478 D53 0.00304 -0.00003 0.00077 0.00039 0.00118 0.00422 D54 -0.00809 0.00001 -0.00137 0.00189 0.00051 -0.00758 D55 3.13057 0.00004 -0.00213 0.00298 0.00085 3.13141 D56 3.13330 0.00007 -0.00240 0.00196 -0.00041 3.13288 D57 0.00491 0.00009 -0.00157 0.00106 -0.00050 0.00441 D58 0.00580 0.00001 0.00055 -0.00062 -0.00007 0.00573 D59 -3.12258 0.00003 0.00138 -0.00152 -0.00015 -3.12274 D60 0.00437 -0.00001 0.00050 -0.00086 -0.00036 0.00401 D61 3.14035 -0.00001 0.00069 -0.00089 -0.00021 3.14014 D62 -3.13428 -0.00005 0.00125 -0.00196 -0.00070 -3.13498 D63 0.00170 -0.00005 0.00144 -0.00200 -0.00055 0.00115 D64 0.00178 0.00000 0.00123 -0.00147 -0.00024 0.00154 D65 3.13771 -0.00001 0.00088 -0.00128 -0.00040 3.13731 D66 -3.13419 0.00000 0.00103 -0.00142 -0.00039 -3.13457 D67 0.00175 -0.00001 0.00069 -0.00124 -0.00055 0.00120 D68 -0.00404 0.00001 -0.00204 0.00272 0.00067 -0.00336 D69 3.13418 -0.00000 -0.00060 0.00070 0.00010 3.13428 D70 -3.13997 0.00003 -0.00170 0.00253 0.00083 -3.13914 D71 -0.00175 0.00001 -0.00026 0.00052 0.00026 -0.00150 D72 0.00020 -0.00002 0.00115 -0.00168 -0.00052 -0.00032 D73 3.12874 -0.00004 0.00036 -0.00081 -0.00045 3.12830 D74 -3.13802 -0.00001 -0.00028 0.00034 0.00006 -3.13797 D75 -0.00949 -0.00002 -0.00108 0.00121 0.00013 -0.00936 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.029264 0.001800 NO RMS Displacement 0.005632 0.001200 NO Predicted change in Energy=-1.391641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147512 0.063775 -0.024009 2 6 0 0.027729 -0.057929 1.508024 3 6 0 1.372389 -0.090531 2.208979 4 6 0 2.154818 1.064839 2.295428 5 6 0 3.384589 1.038086 2.942852 6 6 0 3.849779 -0.144268 3.514626 7 6 0 3.075369 -1.296785 3.438047 8 6 0 1.842958 -1.266879 2.790894 9 1 0 1.243167 -2.168564 2.736273 10 1 0 3.426548 -2.219362 3.884802 11 1 0 4.807917 -0.164089 4.020174 12 1 0 3.981374 1.940655 3.002535 13 1 0 1.793863 1.990461 1.863053 14 8 0 -0.771955 1.048861 1.941980 15 1 0 -0.795780 1.038864 2.906723 16 1 0 -0.499737 -0.995851 1.729254 17 6 0 0.896115 -1.105465 -0.641266 18 6 0 2.180708 -0.933007 -1.153242 19 6 0 2.869800 -1.998207 -1.727754 20 6 0 2.276300 -3.253331 -1.801089 21 6 0 0.989805 -3.436029 -1.298434 22 6 0 0.307261 -2.370136 -0.724095 23 1 0 -0.697895 -2.528716 -0.349663 24 1 0 0.517175 -4.409439 -1.357702 25 1 0 2.808210 -4.083209 -2.251040 26 1 0 3.867451 -1.844389 -2.121746 27 1 0 2.647597 0.044434 -1.105127 28 8 0 -1.136910 0.240991 -0.630342 29 1 0 -1.802893 -0.241145 -0.126487 30 1 0 0.693858 0.983378 -0.244947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541521 0.000000 3 C 2.551543 1.516744 0.000000 4 C 3.226638 2.530834 1.398051 0.000000 5 C 4.497801 3.811626 2.421011 1.390039 0.000000 6 C 5.125621 4.317635 2.800903 2.412731 1.393301 7 C 4.733847 3.814167 2.421941 2.780334 2.406753 8 C 3.545259 2.530291 1.394222 2.404090 2.777153 9 H 3.715233 2.727758 2.147780 3.388266 3.861472 10 H 5.589597 4.676841 3.399981 3.863856 3.391165 11 H 6.174683 5.401145 3.884416 3.394694 2.152141 12 H 5.232699 4.675383 3.400331 2.145544 1.083672 13 H 3.159682 2.727852 2.151240 1.083519 2.145552 14 O 2.383470 1.432758 2.442891 2.948080 4.275361 15 H 3.229519 1.958949 2.542310 3.013368 4.180525 16 H 2.148411 1.098572 2.134150 3.407882 4.549473 17 C 1.519386 2.543791 3.062813 3.862476 4.861400 18 C 2.530341 3.533188 3.559168 3.985648 4.702396 19 C 3.816460 4.723590 4.623778 5.106803 5.594518 20 C 4.323534 5.120244 5.186618 5.953386 6.492268 21 C 3.818671 4.495927 4.862168 5.876301 6.613713 22 C 2.537630 3.225957 3.864456 4.932549 5.876430 23 H 2.746230 3.175267 4.096031 5.296047 6.342665 24 H 4.682418 5.233315 5.666178 6.781958 7.509484 25 H 5.407075 6.169645 6.155877 6.899253 7.316856 26 H 4.677556 5.577646 5.296841 5.559509 5.847389 27 H 2.723897 3.701722 3.553543 3.584387 4.232804 28 O 1.431358 2.453232 3.803713 4.480438 5.817820 29 H 1.976754 2.460969 3.944554 4.820243 6.161756 30 H 1.092234 2.144984 2.763230 2.931646 4.171940 6 7 8 9 10 6 C 0.000000 7 C 1.390636 0.000000 8 C 2.410678 1.392314 0.000000 9 H 3.390875 2.146964 1.084329 0.000000 10 H 2.149923 1.083543 2.147467 2.467560 0.000000 11 H 1.083513 2.150254 3.393855 4.286463 2.480051 12 H 2.150920 3.389916 3.860814 4.945135 4.288586 13 H 3.392867 3.863787 3.387264 4.285238 4.947296 14 O 5.025653 4.747860 3.594590 3.878588 5.664209 15 H 4.832242 4.552292 3.506110 3.804465 5.422244 16 H 4.778183 3.973905 2.586263 2.329604 4.643176 17 C 5.188397 4.628882 3.564027 3.557864 5.303692 18 C 5.019651 4.691769 3.972626 4.187352 5.346842 19 C 5.646237 5.217255 4.691207 4.754208 5.644436 20 C 6.356015 5.649348 5.021961 4.778257 5.892497 21 C 6.494666 5.600018 4.706984 4.236688 5.855249 22 C 5.955726 5.112528 3.991327 3.590362 5.567281 23 H 6.426481 5.486522 4.232171 3.663391 5.919242 24 H 7.282685 6.263560 5.370683 4.723263 6.383160 25 H 7.059959 6.340445 5.855299 5.566733 6.442424 26 H 5.887224 5.642567 5.344728 5.531031 6.034370 27 H 4.777338 4.756290 4.188791 4.650392 5.534522 28 O 6.495864 6.054738 4.781019 4.775439 6.874955 29 H 6.724566 6.133329 4.780740 4.603132 6.881194 30 H 5.036448 4.943196 3.949737 4.373117 5.897454 11 12 13 14 15 11 H 0.000000 12 H 2.479659 0.000000 13 H 4.287164 2.467003 0.000000 14 O 6.076603 4.951182 2.734275 0.000000 15 H 5.838518 4.862470 2.949752 0.965089 0.000000 16 H 5.840491 5.506784 3.767833 2.073693 2.369418 17 C 6.157711 5.663475 4.081950 3.754562 4.477598 18 C 5.853008 5.363843 4.218335 4.714490 5.406577 19 C 6.337110 6.255066 5.473664 6.001162 6.643692 20 C 7.059717 7.277332 6.415297 6.466164 7.072772 21 C 7.319233 7.507100 6.331532 5.806748 6.395024 22 C 6.901495 6.780103 5.283761 4.467909 5.101061 23 H 7.416259 7.287528 5.614974 4.249256 4.831280 24 H 8.084245 8.446066 7.277494 6.507135 7.042242 25 H 7.660708 8.078570 7.405682 7.532406 8.113378 26 H 6.436697 6.371639 5.906307 6.812404 7.439380 27 H 5.565894 4.716725 3.650475 4.689037 5.379654 28 O 7.558595 6.502575 4.226948 2.720788 3.641950 29 H 7.804072 6.928836 4.677070 2.646792 3.442828 30 H 6.036010 4.719140 2.582226 2.633543 3.486421 16 17 18 19 20 16 H 0.000000 17 C 2.753140 0.000000 18 C 3.936689 1.393571 0.000000 19 C 4.930456 2.423401 1.392681 0.000000 20 C 5.026521 2.804181 2.410964 1.390308 0.000000 21 C 4.164144 2.423258 2.775689 2.405417 1.393237 22 C 2.925547 1.397499 2.399857 2.777097 2.411859 23 H 2.590529 2.156744 3.387976 3.861219 3.387851 24 H 4.713384 3.401929 3.859369 3.389074 2.151209 25 H 6.026362 3.887730 3.394509 2.150548 1.083551 26 H 5.884093 3.400980 2.147957 1.083604 2.149350 27 H 4.361378 2.145955 1.084294 2.146956 3.390794 28 O 2.739245 2.438494 3.557848 4.719326 5.023040 29 H 2.389889 2.880397 4.171567 5.242650 5.340165 30 H 3.039652 2.135706 2.590029 3.977849 4.782823 21 22 23 24 25 21 C 0.000000 22 C 1.389913 0.000000 23 H 2.138156 1.084290 0.000000 24 H 1.083706 2.145758 2.455536 0.000000 25 H 2.152417 3.394249 4.280707 2.480589 0.000000 26 H 3.389987 3.860673 4.944792 4.288076 2.480126 27 H 3.859957 3.384156 4.287674 4.943631 4.286765 28 O 4.299970 2.985365 2.818296 4.989143 6.073660 29 H 4.402261 3.056548 2.550257 4.926792 6.366903 30 H 4.552864 3.409559 3.779252 5.509257 5.845100 26 27 28 29 30 26 H 0.000000 27 H 2.467633 0.000000 28 O 5.622875 3.819234 0.000000 29 H 6.221274 4.565759 0.964292 0.000000 30 H 4.646539 2.332084 2.012804 2.783389 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600470 1.510580 -0.495226 2 6 0 0.600814 1.504022 0.470775 3 6 0 1.498462 0.294080 0.295332 4 6 0 2.318611 0.177343 -0.830846 5 6 0 3.146395 -0.927928 -0.990089 6 6 0 3.167302 -1.932473 -0.024822 7 6 0 2.358769 -1.821645 1.101172 8 6 0 1.532103 -0.712537 1.259409 9 1 0 0.905452 -0.631296 2.140590 10 1 0 2.372751 -2.595225 1.859752 11 1 0 3.813689 -2.793146 -0.149023 12 1 0 3.777009 -1.006287 -1.867889 13 1 0 2.315848 0.960449 -1.579679 14 8 0 1.309023 2.729121 0.246343 15 1 0 2.110157 2.712789 0.784222 16 1 0 0.206131 1.495312 1.495963 17 6 0 -1.505416 0.305397 -0.302506 18 6 0 -1.543524 -0.711134 -1.255005 19 6 0 -2.376485 -1.814853 -1.089051 20 6 0 -3.188396 -1.912000 0.035369 21 6 0 -3.163544 -0.898530 0.991074 22 6 0 -2.328816 0.199835 0.821715 23 1 0 -2.332458 0.984508 1.570020 24 1 0 -3.798204 -0.963048 1.867124 25 1 0 -3.840517 -2.767501 0.165512 26 1 0 -2.393411 -2.594679 -1.841237 27 1 0 -0.917678 -0.639267 -2.137526 28 8 0 -1.334028 2.735932 -0.399357 29 1 0 -1.303706 3.062168 0.507566 30 1 0 -0.209861 1.493849 -1.515089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7186189 0.4352506 0.3236638 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.5779375660 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.54D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000029 0.000523 0.000397 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15485952. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2255 44. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1106 1067. Error on total polarization charges = 0.01513 SCF Done: E(RB3LYP) = -692.571352884 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023861 0.000293865 -0.000771260 2 6 0.000156271 -0.000199865 0.000502472 3 6 -0.000000814 0.000567215 -0.000234418 4 6 -0.000064294 -0.000111456 -0.000064886 5 6 0.000117312 -0.000166471 0.000093090 6 6 0.000028070 0.000199579 -0.000042314 7 6 -0.000108390 -0.000109290 -0.000060434 8 6 -0.000003400 -0.000179013 0.000037015 9 1 -0.000022906 0.000003512 0.000028260 10 1 0.000027679 0.000007624 0.000012213 11 1 -0.000002807 -0.000003842 -0.000007603 12 1 -0.000025758 0.000023445 0.000010097 13 1 -0.000047385 -0.000022922 -0.000006345 14 8 0.000069351 -0.000107235 0.000104304 15 1 -0.000063172 0.000004545 -0.000036126 16 1 0.000005730 -0.000127639 -0.000044715 17 6 -0.000806390 -0.000662144 0.000171767 18 6 0.000194759 0.000179861 -0.000014295 19 6 0.000045856 0.000234319 0.000133879 20 6 -0.000194738 -0.000225382 0.000063703 21 6 0.000380098 0.000030188 -0.000135900 22 6 0.000031377 0.000110323 0.000153548 23 1 0.000027167 0.000181666 -0.000091252 24 1 -0.000006032 -0.000015762 0.000032934 25 1 -0.000012448 0.000015640 -0.000009900 26 1 0.000003145 0.000037945 -0.000033317 27 1 0.000086069 0.000025049 -0.000009793 28 8 0.000152602 -0.000497536 -0.000304922 29 1 -0.000122138 0.000385346 0.000323866 30 1 0.000131325 0.000128437 0.000200331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806390 RMS 0.000208815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608830 RMS 0.000129439 Search for a local minimum. Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.78D-05 DEPred=-1.39D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 2.4000D+00 1.1179D-01 Trust test= 1.28D+00 RLast= 3.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00011 0.00194 0.00335 0.00616 0.01296 Eigenvalues --- 0.01516 0.01759 0.02130 0.02160 0.02171 Eigenvalues --- 0.02174 0.02179 0.02189 0.02192 0.02196 Eigenvalues --- 0.02197 0.02199 0.02199 0.02200 0.02203 Eigenvalues --- 0.02208 0.02223 0.02378 0.04820 0.05036 Eigenvalues --- 0.05380 0.05955 0.07957 0.08948 0.15772 Eigenvalues --- 0.15951 0.15989 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16154 Eigenvalues --- 0.16551 0.17950 0.19344 0.20165 0.20745 Eigenvalues --- 0.21986 0.22000 0.22004 0.22043 0.23347 Eigenvalues --- 0.23560 0.24190 0.25486 0.30184 0.31080 Eigenvalues --- 0.34239 0.34468 0.35093 0.35377 0.35535 Eigenvalues --- 0.35544 0.35552 0.35561 0.35573 0.35579 Eigenvalues --- 0.35696 0.35717 0.39266 0.41157 0.42349 Eigenvalues --- 0.42475 0.42582 0.42708 0.44266 0.46392 Eigenvalues --- 0.46665 0.46776 0.46889 0.46989 0.47081 Eigenvalues --- 0.47108 0.53722 0.54522 0.84191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.15517111D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 0.00000 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10051263 RMS(Int)= 0.04665337 Iteration 2 RMS(Cart)= 0.02746212 RMS(Int)= 0.01894996 Iteration 3 RMS(Cart)= 0.01815524 RMS(Int)= 0.00124731 Iteration 4 RMS(Cart)= 0.00122791 RMS(Int)= 0.00004391 Iteration 5 RMS(Cart)= 0.00000343 RMS(Int)= 0.00004386 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91305 0.00030 -0.01144 -0.02026 -0.03170 2.88135 R2 2.87122 -0.00017 -0.00194 -0.00826 -0.01020 2.86102 R3 2.70487 -0.00005 0.00823 0.01360 0.02183 2.72670 R4 2.06402 0.00014 0.00039 0.00673 0.00713 2.07115 R5 2.86623 -0.00019 0.00126 -0.00628 -0.00502 2.86121 R6 2.70752 -0.00006 0.00235 0.00231 0.00466 2.71218 R7 2.07600 0.00009 -0.00084 0.00154 0.00070 2.07670 R8 2.64193 -0.00018 0.00156 -0.00159 -0.00001 2.64193 R9 2.63470 0.00015 -0.00200 -0.00178 -0.00376 2.63094 R10 2.62679 0.00010 -0.00084 0.00116 0.00032 2.62712 R11 2.04755 -0.00000 -0.00016 -0.00125 -0.00142 2.04614 R12 2.63296 -0.00010 0.00114 -0.00064 0.00049 2.63344 R13 2.04784 0.00000 -0.00007 -0.00001 -0.00008 2.04776 R14 2.62792 0.00010 -0.00117 0.00073 -0.00046 2.62746 R15 2.04754 -0.00001 0.00002 -0.00017 -0.00015 2.04739 R16 2.63109 -0.00006 0.00097 -0.00009 0.00088 2.63197 R17 2.04760 0.00001 -0.00005 0.00021 0.00015 2.04775 R18 2.04909 0.00001 0.00001 0.00100 0.00101 2.05010 R19 1.82375 -0.00004 0.00024 -0.00004 0.00019 1.82395 R20 2.63347 0.00023 -0.00498 -0.00517 -0.01015 2.62332 R21 2.64089 -0.00035 0.00484 0.00238 0.00723 2.64812 R22 2.63179 -0.00015 0.00350 0.00281 0.00631 2.63810 R23 2.04902 0.00006 0.00035 0.00350 0.00385 2.05287 R24 2.62730 0.00017 -0.00368 -0.00352 -0.00720 2.62010 R25 2.04772 0.00002 -0.00010 0.00040 0.00030 2.04801 R26 2.63284 -0.00014 0.00401 0.00474 0.00874 2.64158 R27 2.04761 -0.00002 0.00012 -0.00013 -0.00000 2.04761 R28 2.62656 0.00017 -0.00376 -0.00277 -0.00652 2.62003 R29 2.04791 0.00002 -0.00013 0.00029 0.00015 2.04806 R30 2.04901 -0.00008 0.00035 -0.00372 -0.00336 2.04565 R31 1.82225 0.00006 -0.00055 0.00126 0.00071 1.82296 A1 1.96198 -0.00058 0.01034 0.00400 0.01437 1.97635 A2 1.94019 0.00019 0.00167 -0.00019 0.00153 1.94172 A3 1.88218 0.00005 -0.00041 -0.02526 -0.02568 1.85651 A4 1.94476 0.00028 -0.01337 -0.00371 -0.01706 1.92770 A5 1.89577 0.00012 0.00016 0.00688 0.00714 1.90291 A6 1.83271 -0.00003 0.00137 0.01860 0.02000 1.85271 A7 1.97372 -0.00029 -0.00502 -0.01638 -0.02132 1.95240 A8 1.85813 0.00019 -0.00216 -0.00459 -0.00664 1.85150 A9 1.88058 -0.00000 0.00837 0.00560 0.01397 1.89455 A10 1.95136 0.00007 0.00292 0.02060 0.02345 1.97481 A11 1.89046 0.00008 0.00007 0.00170 0.00182 1.89228 A12 1.90768 -0.00005 -0.00403 -0.00743 -0.01149 1.89619 A13 2.10247 0.00025 -0.00301 0.00894 0.00577 2.10824 A14 2.10627 -0.00030 0.00261 -0.01265 -0.01020 2.09607 A15 2.07438 0.00005 0.00045 0.00398 0.00437 2.07875 A16 2.10369 -0.00003 -0.00021 -0.00269 -0.00288 2.10080 A17 2.08848 -0.00003 -0.00007 -0.00346 -0.00359 2.08489 A18 2.09096 0.00007 0.00030 0.00628 0.00652 2.09748 A19 2.09769 0.00003 -0.00025 0.00060 0.00036 2.09805 A20 2.09074 -0.00003 0.00081 -0.00034 0.00046 2.09120 A21 2.09476 0.00000 -0.00056 -0.00025 -0.00081 2.09394 A22 2.08836 0.00001 -0.00005 -0.00012 -0.00019 2.08817 A23 2.09698 0.00001 -0.00041 -0.00019 -0.00060 2.09639 A24 2.09783 -0.00001 0.00045 0.00029 0.00075 2.09857 A25 2.09522 -0.00003 0.00043 0.00048 0.00090 2.09612 A26 2.09724 -0.00001 0.00077 0.00059 0.00136 2.09860 A27 2.09072 0.00004 -0.00119 -0.00109 -0.00229 2.08843 A28 2.10700 -0.00003 -0.00037 -0.00232 -0.00267 2.10433 A29 2.08736 0.00001 0.00092 0.00311 0.00401 2.09136 A30 2.08883 0.00002 -0.00055 -0.00080 -0.00137 2.08745 A31 1.88446 0.00008 -0.00011 0.01187 0.01176 1.89622 A32 2.10388 -0.00061 0.00700 -0.01776 -0.01079 2.09308 A33 2.10933 0.00049 -0.00716 0.01331 0.00612 2.11545 A34 2.06989 0.00012 0.00005 0.00444 0.00446 2.07435 A35 2.10948 -0.00004 0.00015 -0.00100 -0.00087 2.10861 A36 2.08538 0.00009 -0.00029 0.00753 0.00724 2.09262 A37 2.08832 -0.00005 0.00014 -0.00650 -0.00637 2.08195 A38 2.09558 -0.00004 -0.00001 -0.00007 -0.00009 2.09549 A39 2.09090 -0.00000 -0.00083 -0.00481 -0.00564 2.08526 A40 2.09670 0.00004 0.00084 0.00489 0.00573 2.10243 A41 2.08694 -0.00002 0.00043 -0.00118 -0.00077 2.08617 A42 2.09875 0.00001 0.00035 0.00162 0.00197 2.10072 A43 2.09748 0.00000 -0.00077 -0.00047 -0.00123 2.09625 A44 2.09667 0.00008 -0.00075 0.00283 0.00205 2.09872 A45 2.09528 -0.00002 -0.00119 -0.00333 -0.00454 2.09074 A46 2.09123 -0.00006 0.00194 0.00047 0.00240 2.09363 A47 2.10780 -0.00010 0.00018 -0.00498 -0.00480 2.10299 A48 2.09728 -0.00011 -0.00026 -0.01098 -0.01124 2.08604 A49 2.07804 0.00020 0.00015 0.01591 0.01605 2.09409 A50 1.91400 0.00000 -0.00436 -0.01947 -0.02383 1.89017 D1 1.06088 -0.00011 0.01189 0.06169 0.07347 1.13435 D2 -3.07273 -0.00007 0.01086 0.07402 0.08489 -2.98783 D3 -1.02788 -0.00003 0.00923 0.06582 0.07501 -0.95287 D4 -3.02858 -0.00004 0.00343 0.05970 0.06307 -2.96550 D5 -0.87900 0.00000 0.00240 0.07203 0.07449 -0.80451 D6 1.16585 0.00004 0.00077 0.06383 0.06461 1.23046 D7 -1.02841 0.00006 0.00572 0.06738 0.07305 -0.95535 D8 1.12117 0.00010 0.00469 0.07971 0.08447 1.20564 D9 -3.11717 0.00014 0.00306 0.07150 0.07459 -3.04257 D10 -1.89385 0.00016 -0.08573 0.07400 -0.01177 -1.90562 D11 1.26247 0.00008 -0.07493 0.07522 0.00022 1.26269 D12 2.19809 0.00013 -0.08550 0.07406 -0.01140 2.18670 D13 -0.92878 0.00006 -0.07470 0.07529 0.00060 -0.92818 D14 0.18752 -0.00006 -0.07978 0.04955 -0.03019 0.15733 D15 -2.93935 -0.00013 -0.06898 0.05077 -0.01820 -2.95755 D16 -0.58129 0.00048 0.12043 0.40163 0.52205 -0.05924 D17 1.62199 0.00007 0.12512 0.40391 0.52907 2.15106 D18 -2.61206 0.00034 0.11933 0.42101 0.54032 -2.07173 D19 1.25526 0.00005 0.01358 0.05999 0.07353 1.32879 D20 -1.89913 0.00007 0.01891 0.08468 0.10347 -1.79566 D21 -0.84183 -0.00004 0.01784 0.06264 0.08061 -0.76122 D22 2.28696 -0.00002 0.02316 0.08733 0.11056 2.39752 D23 -2.94484 -0.00008 0.02100 0.05799 0.07900 -2.86584 D24 0.18395 -0.00006 0.02632 0.08268 0.10895 0.29290 D25 -3.05487 0.00006 0.02303 0.01949 0.04257 -3.01230 D26 -0.89137 -0.00013 0.01713 0.00885 0.02599 -0.86538 D27 1.20156 -0.00001 0.01640 0.01911 0.03546 1.23702 D28 3.13640 0.00002 0.00522 0.03036 0.03572 -3.11107 D29 0.00618 0.00003 0.00251 0.01777 0.02044 0.02662 D30 0.00738 -0.00000 -0.00003 0.00624 0.00617 0.01355 D31 -3.12284 0.00000 -0.00274 -0.00636 -0.00911 -3.13195 D32 -3.13821 -0.00004 -0.00473 -0.03502 -0.03964 3.10534 D33 0.00612 -0.00004 -0.00385 -0.02926 -0.03303 -0.02691 D34 -0.00921 -0.00001 0.00047 -0.01068 -0.01019 -0.01940 D35 3.13512 -0.00001 0.00135 -0.00492 -0.00358 3.13154 D36 -0.00104 0.00001 -0.00072 0.00052 -0.00016 -0.00120 D37 3.14129 0.00001 -0.00155 -0.00043 -0.00198 3.13931 D38 3.12917 0.00001 0.00200 0.01307 0.01516 -3.13886 D39 -0.01170 0.00001 0.00116 0.01212 0.01334 0.00165 D40 -0.00360 -0.00001 0.00103 -0.00292 -0.00189 -0.00549 D41 -3.14029 -0.00001 0.00136 0.00284 0.00418 -3.13611 D42 3.13727 -0.00001 0.00186 -0.00197 -0.00007 3.13720 D43 0.00057 -0.00001 0.00219 0.00379 0.00600 0.00657 D44 0.00178 -0.00000 -0.00059 -0.00148 -0.00209 -0.00031 D45 -3.13543 0.00001 -0.00070 0.00327 0.00257 -3.13285 D46 3.13848 -0.00000 -0.00092 -0.00725 -0.00818 3.13030 D47 0.00127 0.00000 -0.00103 -0.00250 -0.00351 -0.00224 D48 0.00470 0.00001 -0.00016 0.00837 0.00820 0.01290 D49 -3.13963 0.00001 -0.00104 0.00261 0.00162 -3.13802 D50 -3.14126 0.00000 -0.00005 0.00364 0.00357 -3.13769 D51 -0.00241 0.00000 -0.00093 -0.00211 -0.00301 -0.00542 D52 -3.13478 -0.00009 0.01545 0.00567 0.02109 -3.11368 D53 0.00422 -0.00006 0.01333 0.01514 0.02847 0.03269 D54 -0.00758 -0.00001 0.00485 0.00455 0.00940 0.00182 D55 3.13141 0.00002 0.00273 0.01402 0.01678 -3.13499 D56 3.13288 0.00008 -0.01506 0.00112 -0.01397 3.11891 D57 0.00441 0.00011 -0.02040 0.00530 -0.01512 -0.01071 D58 0.00573 0.00001 -0.00451 0.00251 -0.00198 0.00375 D59 -3.12274 0.00004 -0.00984 0.00669 -0.00313 -3.12586 D60 0.00401 0.00000 -0.00089 -0.00472 -0.00560 -0.00159 D61 3.14014 -0.00001 0.00020 -0.00345 -0.00324 3.13690 D62 -3.13498 -0.00003 0.00124 -0.01422 -0.01296 3.13525 D63 0.00115 -0.00004 0.00233 -0.01295 -0.01060 -0.00945 D64 0.00154 0.00000 -0.00349 -0.00224 -0.00571 -0.00417 D65 3.13731 -0.00001 -0.00180 -0.00788 -0.00966 3.12766 D66 -3.13457 0.00001 -0.00458 -0.00348 -0.00805 3.14056 D67 0.00120 0.00000 -0.00288 -0.00912 -0.01200 -0.01080 D68 -0.00336 -0.00000 0.00384 0.00924 0.01308 0.00972 D69 3.13428 -0.00000 0.00233 -0.00014 0.00220 3.13648 D70 -3.13914 0.00001 0.00214 0.01487 0.01701 -3.12213 D71 -0.00150 0.00001 0.00062 0.00548 0.00613 0.00463 D72 -0.00032 -0.00001 0.00020 -0.00943 -0.00924 -0.00956 D73 3.12830 -0.00003 0.00548 -0.01376 -0.00829 3.12000 D74 -3.13797 -0.00001 0.00172 -0.00006 0.00167 -3.13629 D75 -0.00936 -0.00003 0.00699 -0.00439 0.00262 -0.00673 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.860229 0.001800 NO RMS Displacement 0.121790 0.001200 NO Predicted change in Energy=-4.043520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202172 0.023099 -0.008965 2 6 0 0.031626 -0.092383 1.501806 3 6 0 1.363136 -0.076326 2.222420 4 6 0 2.070310 1.117561 2.392936 5 6 0 3.309040 1.116686 3.023991 6 6 0 3.855879 -0.075969 3.493613 7 6 0 3.152899 -1.264833 3.333584 8 6 0 1.908841 -1.261796 2.707372 9 1 0 1.365811 -2.193576 2.589752 10 1 0 3.565335 -2.196601 3.702292 11 1 0 4.819053 -0.074154 3.989713 12 1 0 3.850447 2.046938 3.149522 13 1 0 1.647068 2.044172 2.025990 14 8 0 -0.832014 0.986866 1.888086 15 1 0 -0.872000 1.020283 2.851870 16 1 0 -0.472588 -1.042959 1.725066 17 6 0 0.915870 -1.163114 -0.621901 18 6 0 2.208370 -1.018522 -1.107328 19 6 0 2.871571 -2.091163 -1.706062 20 6 0 2.241349 -3.320826 -1.820642 21 6 0 0.942429 -3.477791 -1.328516 22 6 0 0.284421 -2.408483 -0.740397 23 1 0 -0.728722 -2.529387 -0.378805 24 1 0 0.444018 -4.435806 -1.420112 25 1 0 2.746717 -4.153095 -2.296048 26 1 0 3.878777 -1.952907 -2.081513 27 1 0 2.716235 -0.062306 -1.018796 28 8 0 -1.065145 0.242040 -0.663147 29 1 0 -1.759952 0.214069 0.005468 30 1 0 0.796168 0.927295 -0.184548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524746 0.000000 3 C 2.517301 1.514088 0.000000 4 C 3.233715 2.532649 1.398048 0.000000 5 C 4.477430 3.810556 2.419160 1.390210 0.000000 6 C 5.062355 4.311900 2.798160 2.413350 1.393558 7 C 4.640926 3.804261 2.418778 2.780759 2.406629 8 C 3.455743 2.518899 1.392232 2.405469 2.778125 9 H 3.608467 2.716374 2.148880 3.390971 3.862970 10 H 5.478262 4.664437 3.396361 3.864348 3.391703 11 H 6.108558 5.395320 3.881584 3.394919 2.151943 12 H 5.232770 4.677079 3.399189 2.145939 1.083628 13 H 3.211464 2.729339 2.148421 1.082770 2.149043 14 O 2.365839 1.435223 2.461878 2.948803 4.295982 15 H 3.214436 1.969070 2.567994 2.979476 4.185692 16 H 2.144445 1.098941 2.133453 3.402973 4.544445 17 C 1.513987 2.537417 3.077551 3.952652 4.921105 18 C 2.513206 3.521865 3.562215 4.102897 4.778953 19 C 3.804725 4.727666 4.665610 5.266851 5.731935 20 C 4.315351 5.132678 5.257794 6.122318 6.655971 21 C 3.813846 4.505693 4.935191 6.019849 6.756803 22 C 2.540541 3.233528 3.921845 5.043824 5.978775 23 H 2.741994 3.170775 4.142433 5.368180 6.416883 24 H 4.683125 5.251000 5.754814 6.929939 7.667371 25 H 5.398708 6.187471 6.241065 7.086883 7.509301 26 H 4.660201 5.576944 5.326711 5.720055 5.984411 27 H 2.710639 3.682590 3.512344 3.667318 4.252713 28 O 1.442908 2.449851 3.784760 4.465116 5.787356 29 H 1.971448 2.354291 3.840948 4.602956 5.968322 30 H 1.096007 2.113778 2.668746 2.881504 4.079843 6 7 8 9 10 6 C 0.000000 7 C 1.390391 0.000000 8 C 2.411497 1.392778 0.000000 9 H 3.391410 2.146982 1.084864 0.000000 10 H 2.150591 1.083623 2.146555 2.464886 0.000000 11 H 1.083432 2.150417 3.394736 4.286808 2.481774 12 H 2.150620 3.389437 3.861743 4.946587 4.288877 13 H 3.395256 3.863528 3.385592 4.284325 4.947109 14 O 5.067907 4.799911 3.638680 3.929119 5.723852 15 H 4.895553 4.653345 3.600255 3.924970 5.546305 16 H 4.774772 3.972494 2.585346 2.334804 4.641673 17 C 5.173296 4.545383 3.475599 3.402795 5.175558 18 C 4.977083 4.546923 3.834167 3.969769 5.134362 19 C 5.662729 5.114685 4.592723 4.553221 5.453689 20 C 6.432505 5.623529 4.985287 4.635606 5.789613 21 C 6.581300 5.614137 4.704570 4.145031 5.816366 22 C 6.010223 5.112086 3.980043 3.507917 5.526914 23 H 6.483321 5.517962 4.253000 3.648584 5.933382 24 H 7.402275 6.323822 5.408897 4.685756 6.402787 25 H 7.167522 6.340330 5.839166 5.442211 6.362239 26 H 5.882641 5.506689 5.224147 5.309769 5.797416 27 H 4.654118 4.536514 3.996873 4.403133 5.250225 28 O 6.449517 6.003034 4.739885 4.735306 6.815084 29 H 6.617313 6.115522 4.789415 4.716531 6.916394 30 H 4.888480 4.768318 3.793858 4.214388 5.703905 11 12 13 14 15 11 H 0.000000 12 H 2.478538 0.000000 13 H 4.290105 2.473300 0.000000 14 O 6.121860 4.963912 2.698659 0.000000 15 H 5.905978 4.841914 2.841854 0.965191 0.000000 16 H 5.836838 5.501379 3.756843 2.067838 2.384572 17 C 6.139027 5.756719 4.222874 3.738656 4.475577 18 C 5.804079 5.496749 4.417334 4.715721 5.414855 19 C 6.348454 6.454362 5.703386 6.009052 6.668595 20 C 7.137624 7.490302 6.628194 6.461922 7.097221 21 C 7.409219 7.683231 6.499331 5.781725 6.403159 22 C 6.955999 6.906432 5.416257 4.436637 5.098836 23 H 7.475957 7.372967 5.687254 4.184913 4.801868 24 H 8.211647 8.631993 7.437275 6.479028 7.053413 25 H 7.774518 8.325435 7.635139 7.532164 8.146165 26 H 6.424455 6.585082 6.150508 6.825800 7.466459 27 H 5.432049 4.807310 3.853711 4.705401 5.387902 28 O 7.508188 6.477435 4.223179 2.667941 3.605317 29 H 7.696791 6.687381 4.363435 2.236634 3.088760 30 H 5.883108 4.658138 2.618764 2.636350 3.465728 16 17 18 19 20 16 H 0.000000 17 C 2.729562 0.000000 18 C 3.900075 1.388201 0.000000 19 C 4.904566 2.421042 1.396022 0.000000 20 C 5.012602 2.801713 2.410500 1.386499 0.000000 21 C 4.153919 2.420277 2.774804 2.405591 1.397863 22 C 2.918257 1.401325 2.401710 2.779666 2.414305 23 H 2.588696 2.151855 3.382302 3.862093 3.395084 24 H 4.716325 3.401514 3.858575 3.387054 2.152674 25 H 6.017160 3.885196 3.395352 2.148310 1.083549 26 H 5.852557 3.396035 2.147643 1.083763 2.149517 27 H 4.319613 2.147235 1.086331 2.147725 3.389163 28 O 2.775952 2.429111 3.535847 4.693531 4.996670 29 H 2.488863 3.074126 4.301764 5.449259 5.642745 30 H 3.022957 2.139022 2.575274 3.966533 4.776179 21 22 23 24 25 21 C 0.000000 22 C 1.386462 0.000000 23 H 2.143401 1.082509 0.000000 24 H 1.083788 2.144184 2.468618 0.000000 25 H 2.155831 3.395087 4.288464 2.479841 0.000000 26 H 3.393289 3.863358 4.945765 4.289499 2.483628 27 H 3.861069 3.390542 4.285302 4.944849 4.285657 28 O 4.279043 2.975327 2.806214 4.973210 6.042670 29 H 4.765732 3.407866 2.955951 5.339579 6.684246 30 H 4.553552 3.420273 3.783077 5.514842 5.837245 26 27 28 29 30 26 H 0.000000 27 H 2.460741 0.000000 28 O 5.592130 3.810243 0.000000 29 H 6.391129 4.600190 0.964668 0.000000 30 H 4.625637 2.315585 2.040372 2.660554 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536674 1.463430 -0.498137 2 6 0 0.617919 1.474152 0.497680 3 6 0 1.525921 0.275470 0.321166 4 6 0 2.438121 0.218204 -0.736733 5 6 0 3.242153 -0.902354 -0.911560 6 6 0 3.146064 -1.978528 -0.031435 7 6 0 2.246077 -1.923111 1.026931 8 6 0 1.445954 -0.797116 1.205177 9 1 0 0.748855 -0.761065 2.035649 10 1 0 2.169152 -2.751024 1.721828 11 1 0 3.777010 -2.848922 -0.166136 12 1 0 3.944661 -0.938151 -1.735848 13 1 0 2.511416 1.053018 -1.422374 14 8 0 1.293588 2.726333 0.309583 15 1 0 2.100515 2.724165 0.839165 16 1 0 0.202603 1.448375 1.514793 17 6 0 -1.488958 0.303908 -0.296097 18 6 0 -1.523871 -0.732464 -1.219034 19 6 0 -2.417804 -1.794140 -1.068680 20 6 0 -3.284442 -1.824516 0.013168 21 6 0 -3.251759 -0.788812 0.951395 22 6 0 -2.367150 0.267303 0.795303 23 1 0 -2.359329 1.077100 1.513630 24 1 0 -3.930560 -0.805854 1.796105 25 1 0 -3.989132 -2.639604 0.127711 26 1 0 -2.429592 -2.589661 -1.804580 27 1 0 -0.846382 -0.724398 -2.068186 28 8 0 -1.254913 2.714739 -0.479669 29 1 0 -0.872778 3.273184 0.207861 30 1 0 -0.085148 1.385702 -1.493785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7316863 0.4320825 0.3200584 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1051.3724672481 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.46D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999918 -0.001321 0.008100 0.009785 Ang= -1.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2213 60. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-14 for 1111 1074. Error on total polarization charges = 0.01536 SCF Done: E(RB3LYP) = -692.572493793 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003253488 0.007990516 -0.007969563 2 6 -0.002965859 -0.005131355 0.007110221 3 6 -0.001090346 0.001810248 0.000679164 4 6 0.000173399 -0.001480098 -0.000886295 5 6 0.000215316 0.000092725 0.000443472 6 6 -0.000363144 0.000721045 0.000140365 7 6 -0.000915702 -0.000663565 0.000423674 8 6 0.001946964 -0.001348278 0.001119862 9 1 0.000103718 0.000582291 -0.000087863 10 1 0.000196230 0.000151850 0.000030623 11 1 0.000162264 -0.000088582 -0.000261461 12 1 -0.000072556 0.000083778 0.000037072 13 1 0.000057052 0.000674419 0.000201528 14 8 0.001716560 0.001231855 0.000390265 15 1 -0.000417414 -0.001039709 -0.000232658 16 1 0.000485780 0.000340095 -0.000267895 17 6 -0.003298695 -0.000679540 -0.000766367 18 6 0.005069226 -0.000894680 -0.001780704 19 6 0.000711663 0.003016076 0.001316330 20 6 -0.003080455 -0.001632890 0.000706567 21 6 0.002408293 -0.001341108 -0.002192480 22 6 0.001249238 0.004013741 0.001420655 23 1 -0.000895092 -0.000390994 -0.000275238 24 1 -0.000147181 0.000043918 0.000194347 25 1 0.000087263 -0.000118902 0.000340253 26 1 -0.000100131 -0.000448755 -0.000245628 27 1 -0.001404190 -0.000789016 -0.000515959 28 8 0.002987614 -0.006587904 0.001896339 29 1 -0.000121686 0.003341435 0.000458065 30 1 0.000555359 -0.001458616 -0.001426689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007990516 RMS 0.002165435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009148451 RMS 0.001189914 Search for a local minimum. Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.14D-03 DEPred=-4.04D-04 R= 2.82D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-01 DXNew= 2.4000D+00 2.9516D+00 Trust test= 2.82D+00 RLast= 9.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00223 0.00188 0.00335 0.00577 0.01261 Eigenvalues --- 0.01504 0.01748 0.02098 0.02155 0.02170 Eigenvalues --- 0.02172 0.02179 0.02182 0.02191 0.02195 Eigenvalues --- 0.02197 0.02199 0.02199 0.02200 0.02203 Eigenvalues --- 0.02207 0.02220 0.02346 0.04757 0.04920 Eigenvalues --- 0.05336 0.05903 0.07844 0.08748 0.15343 Eigenvalues --- 0.15785 0.15986 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16010 0.16098 Eigenvalues --- 0.16267 0.17922 0.18528 0.19083 0.20714 Eigenvalues --- 0.21977 0.21998 0.22002 0.22041 0.23260 Eigenvalues --- 0.23548 0.24065 0.25385 0.30182 0.31062 Eigenvalues --- 0.34189 0.34454 0.35083 0.35376 0.35535 Eigenvalues --- 0.35544 0.35552 0.35561 0.35572 0.35579 Eigenvalues --- 0.35695 0.35714 0.39164 0.41150 0.42148 Eigenvalues --- 0.42442 0.42536 0.42680 0.43836 0.46379 Eigenvalues --- 0.46663 0.46772 0.46886 0.46982 0.47081 Eigenvalues --- 0.47108 0.53482 0.54521 0.72004 RFO step: Lambda=-4.20719401D-03 EMin=-2.23129407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09463464 RMS(Int)= 0.05099409 Iteration 2 RMS(Cart)= 0.02742787 RMS(Int)= 0.02328947 Iteration 3 RMS(Cart)= 0.02265515 RMS(Int)= 0.00193271 Iteration 4 RMS(Cart)= 0.00191017 RMS(Int)= 0.00008515 Iteration 5 RMS(Cart)= 0.00000711 RMS(Int)= 0.00008505 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88135 0.00915 0.00000 -0.00315 -0.00315 2.87820 R2 2.86102 0.00039 0.00000 -0.00858 -0.00858 2.85245 R3 2.72670 -0.00408 0.00000 0.00555 0.00555 2.73225 R4 2.07115 -0.00067 0.00000 0.00620 0.00620 2.07735 R5 2.86121 0.00126 0.00000 -0.00212 -0.00212 2.85909 R6 2.71218 -0.00060 0.00000 0.00525 0.00525 2.71743 R7 2.07670 -0.00057 0.00000 -0.00448 -0.00448 2.07222 R8 2.64193 -0.00027 0.00000 0.00051 0.00052 2.64244 R9 2.63094 0.00185 0.00000 -0.00059 -0.00059 2.63035 R10 2.62712 0.00007 0.00000 0.00029 0.00029 2.62741 R11 2.04614 0.00049 0.00000 -0.00014 -0.00014 2.04600 R12 2.63344 -0.00038 0.00000 -0.00011 -0.00011 2.63333 R13 2.04776 0.00004 0.00000 0.00005 0.00005 2.04781 R14 2.62746 0.00032 0.00000 0.00006 0.00006 2.62752 R15 2.04739 0.00003 0.00000 -0.00007 -0.00007 2.04731 R16 2.63197 -0.00039 0.00000 0.00039 0.00039 2.63236 R17 2.04775 -0.00004 0.00000 -0.00001 -0.00001 2.04775 R18 2.05010 -0.00054 0.00000 0.00021 0.00021 2.05031 R19 1.82395 -0.00025 0.00000 -0.00052 -0.00052 1.82343 R20 2.62332 0.00340 0.00000 -0.00457 -0.00456 2.61875 R21 2.64812 -0.00235 0.00000 0.00608 0.00608 2.65421 R22 2.63810 -0.00126 0.00000 0.00321 0.00321 2.64131 R23 2.05287 -0.00139 0.00000 0.00100 0.00100 2.05387 R24 2.62010 0.00200 0.00000 -0.00374 -0.00374 2.61636 R25 2.04801 -0.00007 0.00000 -0.00005 -0.00005 2.04796 R26 2.64158 -0.00225 0.00000 0.00436 0.00435 2.64593 R27 2.04761 -0.00002 0.00000 -0.00004 -0.00004 2.04757 R28 2.62003 0.00152 0.00000 -0.00365 -0.00365 2.61639 R29 2.04806 0.00001 0.00000 -0.00006 -0.00006 2.04800 R30 2.04565 0.00079 0.00000 -0.00159 -0.00159 2.04405 R31 1.82296 0.00031 0.00000 0.00552 0.00552 1.82848 A1 1.97635 -0.00077 0.00000 0.02043 0.02002 1.99637 A2 1.94172 -0.00084 0.00000 -0.02922 -0.02920 1.91252 A3 1.85651 0.00242 0.00000 0.00145 0.00153 1.85803 A4 1.92770 -0.00014 0.00000 -0.02569 -0.02568 1.90202 A5 1.90291 -0.00105 0.00000 -0.00120 -0.00118 1.90173 A6 1.85271 0.00055 0.00000 0.03741 0.03757 1.89028 A7 1.95240 0.00330 0.00000 0.00510 0.00494 1.95734 A8 1.85150 -0.00057 0.00000 -0.03624 -0.03623 1.81527 A9 1.89455 -0.00101 0.00000 0.01536 0.01502 1.90957 A10 1.97481 -0.00232 0.00000 0.00820 0.00811 1.98292 A11 1.89228 -0.00025 0.00000 0.01833 0.01812 1.91040 A12 1.89619 0.00084 0.00000 -0.01152 -0.01149 1.88470 A13 2.10824 -0.00072 0.00000 0.00411 0.00409 2.11233 A14 2.09607 0.00153 0.00000 -0.00515 -0.00516 2.09091 A15 2.07875 -0.00080 0.00000 0.00090 0.00089 2.07964 A16 2.10080 0.00048 0.00000 0.00003 0.00003 2.10083 A17 2.08489 0.00022 0.00000 -0.00135 -0.00135 2.08355 A18 2.09748 -0.00070 0.00000 0.00132 0.00132 2.09880 A19 2.09805 0.00004 0.00000 -0.00059 -0.00060 2.09745 A20 2.09120 -0.00010 0.00000 0.00068 0.00068 2.09187 A21 2.09394 0.00006 0.00000 -0.00008 -0.00008 2.09386 A22 2.08817 0.00019 0.00000 0.00010 0.00010 2.08827 A23 2.09639 -0.00005 0.00000 -0.00061 -0.00061 2.09578 A24 2.09857 -0.00014 0.00000 0.00050 0.00050 2.09908 A25 2.09612 -0.00019 0.00000 0.00089 0.00089 2.09701 A26 2.09860 -0.00015 0.00000 0.00056 0.00056 2.09916 A27 2.08843 0.00034 0.00000 -0.00147 -0.00147 2.08696 A28 2.10433 0.00029 0.00000 -0.00131 -0.00130 2.10303 A29 2.09136 -0.00040 0.00000 0.00251 0.00251 2.09387 A30 2.08745 0.00011 0.00000 -0.00119 -0.00120 2.08626 A31 1.89622 -0.00099 0.00000 0.01843 0.01843 1.91466 A32 2.09308 0.00241 0.00000 -0.00618 -0.00622 2.08687 A33 2.11545 -0.00200 0.00000 0.00477 0.00473 2.12018 A34 2.07435 -0.00040 0.00000 0.00175 0.00173 2.07608 A35 2.10861 -0.00019 0.00000 -0.00027 -0.00027 2.10834 A36 2.09262 -0.00051 0.00000 0.00261 0.00261 2.09522 A37 2.08195 0.00071 0.00000 -0.00235 -0.00235 2.07960 A38 2.09549 -0.00028 0.00000 -0.00028 -0.00029 2.09520 A39 2.08526 0.00065 0.00000 -0.00296 -0.00296 2.08230 A40 2.10243 -0.00037 0.00000 0.00324 0.00325 2.10568 A41 2.08617 0.00034 0.00000 0.00045 0.00044 2.08661 A42 2.10072 -0.00012 0.00000 0.00115 0.00116 2.10188 A43 2.09625 -0.00023 0.00000 -0.00157 -0.00157 2.09468 A44 2.09872 -0.00002 0.00000 0.00075 0.00075 2.09946 A45 2.09074 0.00024 0.00000 -0.00270 -0.00270 2.08804 A46 2.09363 -0.00022 0.00000 0.00193 0.00193 2.09556 A47 2.10299 0.00055 0.00000 -0.00245 -0.00245 2.10054 A48 2.08604 0.00018 0.00000 -0.00246 -0.00248 2.08356 A49 2.09409 -0.00073 0.00000 0.00501 0.00499 2.09908 A50 1.89017 0.00059 0.00000 -0.06201 -0.06201 1.82816 D1 1.13435 0.00132 0.00000 0.09486 0.09493 1.22929 D2 -2.98783 0.00008 0.00000 0.08368 0.08382 -2.90402 D3 -0.95287 0.00027 0.00000 0.05898 0.05895 -0.89391 D4 -2.96550 -0.00014 0.00000 0.05306 0.05305 -2.91246 D5 -0.80451 -0.00137 0.00000 0.04188 0.04193 -0.76257 D6 1.23046 -0.00119 0.00000 0.01719 0.01707 1.24753 D7 -0.95535 0.00146 0.00000 0.08346 0.08344 -0.87191 D8 1.20564 0.00023 0.00000 0.07228 0.07233 1.27797 D9 -3.04257 0.00041 0.00000 0.04759 0.04746 -2.99511 D10 -1.90562 -0.00102 0.00000 -0.01305 -0.01312 -1.91874 D11 1.26269 -0.00128 0.00000 -0.02823 -0.02828 1.23441 D12 2.18670 0.00080 0.00000 0.03058 0.03062 2.21732 D13 -0.92818 0.00054 0.00000 0.01540 0.01546 -0.91272 D14 0.15733 0.00083 0.00000 0.00065 0.00066 0.15799 D15 -2.95755 0.00057 0.00000 -0.01453 -0.01451 -2.97205 D16 -0.05924 0.00344 0.00000 0.56887 0.56835 0.50911 D17 2.15106 0.00168 0.00000 0.55405 0.55455 2.70562 D18 -2.07173 0.00067 0.00000 0.56067 0.56070 -1.51104 D19 1.32879 -0.00028 0.00000 0.01254 0.01246 1.34125 D20 -1.79566 -0.00059 0.00000 0.02237 0.02229 -1.77337 D21 -0.76122 -0.00029 0.00000 0.05006 0.05014 -0.71108 D22 2.39752 -0.00059 0.00000 0.05989 0.05996 2.45748 D23 -2.86584 0.00031 0.00000 0.04663 0.04663 -2.81921 D24 0.29290 0.00001 0.00000 0.05646 0.05646 0.34936 D25 -3.01230 -0.00168 0.00000 -0.02091 -0.02074 -3.03304 D26 -0.86538 0.00061 0.00000 -0.03468 -0.03460 -0.89998 D27 1.23702 -0.00062 0.00000 -0.01425 -0.01450 1.22252 D28 -3.11107 -0.00051 0.00000 0.00744 0.00747 -3.10360 D29 0.02662 -0.00018 0.00000 0.00795 0.00797 0.03459 D30 0.01355 -0.00019 0.00000 -0.00235 -0.00236 0.01119 D31 -3.13195 0.00014 0.00000 -0.00184 -0.00185 -3.13380 D32 3.10534 0.00052 0.00000 -0.00940 -0.00937 3.09597 D33 -0.02691 0.00030 0.00000 -0.01040 -0.01039 -0.03729 D34 -0.01940 0.00023 0.00000 0.00024 0.00024 -0.01916 D35 3.13154 -0.00000 0.00000 -0.00077 -0.00078 3.13076 D36 -0.00120 0.00008 0.00000 0.00211 0.00211 0.00091 D37 3.13931 0.00012 0.00000 0.00317 0.00317 -3.14071 D38 -3.13886 -0.00025 0.00000 0.00160 0.00161 -3.13725 D39 0.00165 -0.00022 0.00000 0.00266 0.00267 0.00432 D40 -0.00549 -0.00002 0.00000 0.00031 0.00031 -0.00518 D41 -3.13611 -0.00014 0.00000 0.00085 0.00084 -3.13527 D42 3.13720 -0.00006 0.00000 -0.00076 -0.00076 3.13644 D43 0.00657 -0.00018 0.00000 -0.00022 -0.00022 0.00635 D44 -0.00031 0.00006 0.00000 -0.00243 -0.00244 -0.00274 D45 -3.13285 -0.00004 0.00000 -0.00042 -0.00042 -3.13327 D46 3.13030 0.00018 0.00000 -0.00298 -0.00298 3.12732 D47 -0.00224 0.00007 0.00000 -0.00096 -0.00096 -0.00320 D48 0.01290 -0.00016 0.00000 0.00216 0.00216 0.01506 D49 -3.13802 0.00007 0.00000 0.00319 0.00319 -3.13483 D50 -3.13769 -0.00006 0.00000 0.00017 0.00017 -3.13752 D51 -0.00542 0.00016 0.00000 0.00119 0.00120 -0.00422 D52 -3.11368 -0.00057 0.00000 -0.00737 -0.00733 -3.12101 D53 0.03269 -0.00060 0.00000 -0.00505 -0.00501 0.02768 D54 0.00182 -0.00034 0.00000 0.00750 0.00750 0.00932 D55 -3.13499 -0.00037 0.00000 0.00982 0.00982 -3.12517 D56 3.11891 0.00043 0.00000 0.00992 0.00997 3.12888 D57 -0.01071 0.00053 0.00000 0.00122 0.00128 -0.00943 D58 0.00375 0.00013 0.00000 -0.00498 -0.00498 -0.00123 D59 -3.12586 0.00022 0.00000 -0.01368 -0.01367 -3.13954 D60 -0.00159 0.00023 0.00000 -0.00236 -0.00235 -0.00394 D61 3.13690 0.00009 0.00000 -0.00167 -0.00167 3.13523 D62 3.13525 0.00025 0.00000 -0.00466 -0.00464 3.13062 D63 -0.00945 0.00012 0.00000 -0.00397 -0.00396 -0.01340 D64 -0.00417 0.00010 0.00000 -0.00536 -0.00536 -0.00953 D65 3.12766 0.00009 0.00000 -0.00175 -0.00174 3.12591 D66 3.14056 0.00023 0.00000 -0.00604 -0.00604 3.13452 D67 -0.01080 0.00022 0.00000 -0.00243 -0.00242 -0.01322 D68 0.00972 -0.00032 0.00000 0.00787 0.00787 0.01759 D69 3.13648 -0.00004 0.00000 0.00599 0.00600 -3.14070 D70 -3.12213 -0.00030 0.00000 0.00425 0.00425 -3.11788 D71 0.00463 -0.00003 0.00000 0.00237 0.00238 0.00701 D72 -0.00956 0.00020 0.00000 -0.00266 -0.00266 -0.01222 D73 3.12000 0.00011 0.00000 0.00603 0.00606 3.12606 D74 -3.13629 -0.00008 0.00000 -0.00074 -0.00074 -3.13704 D75 -0.00673 -0.00017 0.00000 0.00795 0.00797 0.00124 Item Value Threshold Converged? Maximum Force 0.009148 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.848696 0.001800 NO RMS Displacement 0.117014 0.001200 NO Predicted change in Energy=-4.116146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255223 -0.024682 0.003835 2 6 0 0.066567 -0.158728 1.509229 3 6 0 1.379194 -0.081684 2.257655 4 6 0 2.019003 1.144030 2.466391 5 6 0 3.247005 1.194226 3.116473 6 6 0 3.850761 0.020991 3.564628 7 6 0 3.215697 -1.199507 3.363740 8 6 0 1.980944 -1.248248 2.720763 9 1 0 1.491327 -2.205417 2.574892 10 1 0 3.672407 -2.117283 3.714932 11 1 0 4.804865 0.062451 4.076198 12 1 0 3.735091 2.148738 3.274549 13 1 0 1.550686 2.054420 2.114109 14 8 0 -0.848608 0.899701 1.840939 15 1 0 -0.951693 0.952305 2.798888 16 1 0 -0.425057 -1.113427 1.731319 17 6 0 0.918197 -1.213049 -0.649378 18 6 0 2.208050 -1.091685 -1.141265 19 6 0 2.837436 -2.168154 -1.772700 20 6 0 2.174362 -3.375873 -1.909213 21 6 0 0.876906 -3.512709 -1.400929 22 6 0 0.251951 -2.442138 -0.784295 23 1 0 -0.755731 -2.543998 -0.404556 24 1 0 0.356960 -4.457735 -1.506323 25 1 0 2.650896 -4.209954 -2.410466 26 1 0 3.844463 -2.044689 -2.153669 27 1 0 2.745809 -0.153433 -1.032821 28 8 0 -1.025659 0.204434 -0.626491 29 1 0 -1.551460 0.663179 0.043820 30 1 0 0.881528 0.864927 -0.153552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523080 0.000000 3 C 2.519180 1.512967 0.000000 4 C 3.246689 2.534826 1.398321 0.000000 5 C 4.486091 3.811680 2.419552 1.390366 0.000000 6 C 5.060556 4.310115 2.797742 2.413023 1.393501 7 C 4.629642 3.799929 2.417787 2.780194 2.406673 8 C 3.443389 2.513904 1.391921 2.406065 2.779420 9 H 3.590807 2.711921 2.150222 3.392493 3.864361 10 H 5.461535 4.658664 3.395018 3.863776 3.391934 11 H 6.106634 5.393489 3.881120 3.394455 2.151491 12 H 5.246981 4.679618 3.399869 2.146513 1.083656 13 H 3.233287 2.732492 2.147779 1.082697 2.149923 14 O 2.334070 1.438001 2.469792 2.945179 4.299742 15 H 3.197417 1.983549 2.606742 2.995388 4.217636 16 H 2.152289 1.096571 2.144026 3.407326 4.552796 17 C 1.509449 2.548814 3.153307 4.059016 5.039836 18 C 2.502654 3.532913 3.641395 4.248451 4.942990 19 C 3.797153 4.742001 4.766927 5.441533 5.947887 20 C 4.309678 5.145733 5.370918 6.292819 6.877055 21 C 3.811323 4.513853 5.040781 6.160014 6.941148 22 C 2.542686 3.241694 4.011967 5.152672 6.116329 23 H 2.745135 3.166743 4.208119 5.435351 6.511057 24 H 4.684323 5.259215 5.861938 7.065735 7.852851 25 H 5.393013 6.201226 6.360125 7.269674 7.752906 26 H 4.649504 5.589827 5.421320 5.902981 6.214653 27 H 2.700787 3.693290 3.563708 3.802123 4.391358 28 O 1.445843 2.426137 3.766096 4.440577 5.765858 29 H 1.933612 2.332587 3.747615 4.341459 5.722628 30 H 1.099287 2.115862 2.637738 2.869817 4.049319 6 7 8 9 10 6 C 0.000000 7 C 1.390423 0.000000 8 C 2.412320 1.392986 0.000000 9 H 3.391665 2.146529 1.084977 0.000000 10 H 2.150958 1.083621 2.145842 2.462634 0.000000 11 H 1.083392 2.150718 3.395536 4.286803 2.482784 12 H 2.150543 3.389465 3.863060 4.947996 4.289150 13 H 3.395465 3.862885 3.385376 4.285097 4.946458 14 O 5.082057 4.821221 3.659801 3.956734 5.749228 15 H 4.951492 4.724034 3.667274 3.998716 5.625283 16 H 4.788584 3.990902 2.604999 2.361479 4.661722 17 C 5.280211 4.624263 3.533910 3.421869 5.239324 18 C 5.107051 4.617580 3.871866 3.945112 5.174828 19 C 5.857153 5.240647 4.665942 4.551368 5.551024 20 C 6.656721 5.798706 5.099106 4.684411 5.954763 21 C 6.781416 5.789899 4.830635 4.230093 5.994504 22 C 6.158860 5.247296 4.086590 3.588346 5.661103 23 H 6.599497 5.637372 4.351549 3.747135 6.063058 24 H 7.614471 6.519659 5.550350 4.797504 6.612973 25 H 7.419051 6.536303 5.962386 5.496960 6.553111 26 H 6.079965 5.617070 5.278930 5.284162 5.871571 27 H 4.731583 4.543657 3.984098 4.335891 5.220771 28 O 6.432619 5.990166 4.728008 4.731960 6.805156 29 H 6.480161 6.100595 4.826744 4.888120 6.963966 30 H 4.832539 4.699104 3.733084 4.152502 5.625633 11 12 13 14 15 11 H 0.000000 12 H 2.477832 0.000000 13 H 4.290387 2.475307 0.000000 14 O 6.136704 4.962422 2.676679 0.000000 15 H 5.963332 4.860418 2.818773 0.964915 0.000000 16 H 5.850917 5.507278 3.753044 2.060120 2.384176 17 C 6.250133 5.885041 4.325882 3.713084 4.480601 18 C 5.941162 5.686089 4.574665 4.711933 5.448548 19 C 6.561706 6.701945 5.881593 6.004752 6.707770 20 C 7.386933 7.734895 6.787059 6.440692 7.118396 21 C 7.629519 7.879169 6.618339 5.740773 6.396764 22 C 7.115222 7.048590 5.505133 4.389871 5.080374 23 H 7.602037 7.464923 5.727886 4.112169 4.746008 24 H 8.448698 8.826891 7.545904 6.431149 7.036757 25 H 8.060387 8.598130 7.805423 7.511960 8.170981 26 H 6.646326 6.860199 6.346497 6.830171 7.517507 27 H 5.512567 4.983183 4.025681 4.720956 5.438398 28 O 7.492026 6.454701 4.191764 2.569621 3.506851 29 H 7.551412 6.371194 3.980572 1.944114 2.834381 30 H 5.824717 4.641430 2.646687 2.640564 3.476384 16 17 18 19 20 16 H 0.000000 17 C 2.735320 0.000000 18 C 3.896852 1.385785 0.000000 19 C 4.902495 2.420239 1.397721 0.000000 20 C 5.012895 2.800525 2.410061 1.384517 0.000000 21 C 4.154834 2.419705 2.775018 2.406184 1.400167 22 C 2.924401 1.404545 2.403638 2.781501 2.415153 23 H 2.591880 2.152533 3.381708 3.863150 3.397271 24 H 4.719987 3.402547 3.858768 3.386134 2.153067 25 H 6.017005 3.883956 3.395671 2.147205 1.083527 26 H 5.847151 3.393751 2.147330 1.083736 2.149662 27 H 4.314678 2.147086 1.086859 2.148235 3.388028 28 O 2.767083 2.405900 3.521617 4.676160 4.970322 29 H 2.696807 3.178044 4.314845 5.529792 5.831812 30 H 3.028826 2.136626 2.561945 3.955603 4.768453 21 22 23 24 25 21 C 0.000000 22 C 1.384533 0.000000 23 H 2.143984 1.081665 0.000000 24 H 1.083755 2.143591 2.472723 0.000000 25 H 2.156932 3.394782 4.290011 2.478107 0.000000 26 H 3.395305 3.865138 4.946766 4.290050 2.485744 27 H 3.861740 3.394004 4.286059 4.945484 4.285122 28 O 4.246959 2.943048 2.770558 4.941817 6.015516 29 H 5.042054 3.685249 3.334698 5.680561 6.886998 30 H 4.551886 3.425037 3.790038 5.516873 5.829128 26 27 28 29 30 26 H 0.000000 27 H 2.457679 0.000000 28 O 5.577536 3.810137 0.000000 29 H 6.424756 4.504723 0.967590 0.000000 30 H 4.609263 2.299068 2.072989 2.449304 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521966 1.398812 -0.498867 2 6 0 0.610326 1.416392 0.519650 3 6 0 1.564183 0.257048 0.332171 4 6 0 2.513447 0.263486 -0.694550 5 6 0 3.353121 -0.828658 -0.882396 6 6 0 3.253840 -1.940219 -0.047879 7 6 0 2.314822 -1.948798 0.977523 8 6 0 1.480250 -0.850432 1.171151 9 1 0 0.755375 -0.865225 1.978314 10 1 0 2.234159 -2.804666 1.637233 11 1 0 3.912859 -2.787967 -0.191949 12 1 0 4.086365 -0.814464 -1.680182 13 1 0 2.586783 1.126119 -1.344719 14 8 0 1.224645 2.703388 0.334987 15 1 0 2.020175 2.764978 0.877572 16 1 0 0.190336 1.383817 1.532081 17 6 0 -1.525827 0.290038 -0.295596 18 6 0 -1.579147 -0.758472 -1.200132 19 6 0 -2.514819 -1.785954 -1.050389 20 6 0 -3.400354 -1.767485 0.013742 21 6 0 -3.343184 -0.720544 0.941704 22 6 0 -2.421788 0.301083 0.786013 23 1 0 -2.387524 1.117138 1.495153 24 1 0 -4.035174 -0.705207 1.775635 25 1 0 -4.137763 -2.553148 0.127726 26 1 0 -2.539096 -2.591131 -1.775361 27 1 0 -0.884122 -0.792845 -2.035009 28 8 0 -1.213051 2.668610 -0.477038 29 1 0 -0.540775 3.310288 -0.207733 30 1 0 -0.051773 1.278540 -1.485218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7539885 0.4139004 0.3117774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1048.5763177137 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.45D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001187 0.001039 0.000746 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14972268. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 173. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1670 174. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 537. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-14 for 1141 1102. Error on total polarization charges = 0.01531 SCF Done: E(RB3LYP) = -692.575316541 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005451389 0.005862838 -0.013460089 2 6 -0.004402966 -0.003653340 0.008240868 3 6 -0.002382405 0.001472920 0.000569919 4 6 0.000095018 -0.001644122 -0.001082218 5 6 0.000010257 -0.000011809 0.000441292 6 6 -0.000397565 0.000705107 0.000119305 7 6 -0.000991685 -0.000889314 0.000480081 8 6 0.002625207 -0.001480900 0.001338691 9 1 -0.000030251 0.000758169 -0.000187012 10 1 0.000282055 0.000211795 0.000085109 11 1 0.000210410 -0.000150926 -0.000281613 12 1 -0.000110165 0.000068170 -0.000035731 13 1 0.000119433 0.000752592 0.000257161 14 8 0.003076035 0.003707252 0.004502787 15 1 -0.000379560 -0.001372989 -0.000321949 16 1 0.001641967 -0.000449267 -0.000655982 17 6 -0.003393160 -0.001752319 0.001190174 18 6 0.007008728 -0.001777590 -0.002973671 19 6 0.000940608 0.004475801 0.001703095 20 6 -0.004399318 -0.002510903 0.001198177 21 6 0.003696724 -0.001841764 -0.003633975 22 6 0.001950709 0.006277680 0.002491318 23 1 -0.001298071 -0.000292887 -0.000415789 24 1 -0.000307498 0.000111656 0.000269610 25 1 0.000176559 -0.000152230 0.000400397 26 1 -0.000106340 -0.000714691 -0.000368230 27 1 -0.001887502 -0.000955641 -0.000676341 28 8 0.006590550 -0.005219612 0.003493383 29 1 -0.002105962 0.002264064 -0.001423264 30 1 -0.000780421 -0.001797739 -0.001265505 ------------------------------------------------------------------- Cartesian Forces: Max 0.013460089 RMS 0.002863116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013563131 RMS 0.001801742 Search for a local minimum. Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.82D-03 DEPred=-4.12D-03 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.0363D+00 3.0172D+00 Trust test= 6.86D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00199 0.00477 0.00585 0.01281 Eigenvalues --- 0.01518 0.01761 0.02100 0.02155 0.02170 Eigenvalues --- 0.02173 0.02179 0.02189 0.02192 0.02195 Eigenvalues --- 0.02197 0.02199 0.02200 0.02201 0.02203 Eigenvalues --- 0.02207 0.02228 0.02367 0.04857 0.05201 Eigenvalues --- 0.05561 0.05941 0.08055 0.09021 0.15526 Eigenvalues --- 0.15937 0.15988 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16160 Eigenvalues --- 0.16377 0.17970 0.18835 0.20532 0.21100 Eigenvalues --- 0.21977 0.22001 0.22007 0.22049 0.23262 Eigenvalues --- 0.23557 0.24078 0.25429 0.30195 0.31194 Eigenvalues --- 0.34219 0.34463 0.35128 0.35377 0.35535 Eigenvalues --- 0.35544 0.35552 0.35561 0.35573 0.35579 Eigenvalues --- 0.35698 0.35716 0.39380 0.41286 0.42341 Eigenvalues --- 0.42464 0.42566 0.42688 0.44093 0.46384 Eigenvalues --- 0.46665 0.46774 0.46887 0.46993 0.47081 Eigenvalues --- 0.47109 0.53795 0.54521 0.84507 RFO step: Lambda=-1.47935425D-03 EMin= 1.53970378D-03 Quartic linear search produced a step of 0.03853. Iteration 1 RMS(Cart)= 0.07575094 RMS(Int)= 0.00292182 Iteration 2 RMS(Cart)= 0.00383547 RMS(Int)= 0.00003056 Iteration 3 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000808 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87820 0.01356 -0.00012 0.01457 0.01445 2.89265 R2 2.85245 0.00072 -0.00033 -0.00107 -0.00140 2.85105 R3 2.73225 -0.00534 0.00021 -0.00582 -0.00561 2.72664 R4 2.07735 -0.00172 0.00024 0.00016 0.00040 2.07775 R5 2.85909 0.00033 -0.00008 -0.00442 -0.00450 2.85460 R6 2.71743 0.00097 0.00020 0.00394 0.00414 2.72157 R7 2.07222 -0.00048 -0.00017 -0.00186 -0.00203 2.07019 R8 2.64244 -0.00059 0.00002 -0.00079 -0.00077 2.64167 R9 2.63035 0.00225 -0.00002 0.00044 0.00042 2.63077 R10 2.62741 -0.00004 0.00001 0.00009 0.00010 2.62751 R11 2.04600 0.00050 -0.00001 -0.00000 -0.00001 2.04600 R12 2.63333 -0.00030 -0.00000 -0.00016 -0.00016 2.63317 R13 2.04781 0.00001 0.00000 -0.00003 -0.00002 2.04779 R14 2.62752 0.00023 0.00000 0.00015 0.00015 2.62767 R15 2.04731 0.00005 -0.00000 0.00002 0.00002 2.04733 R16 2.63236 -0.00047 0.00002 -0.00025 -0.00024 2.63213 R17 2.04775 -0.00003 -0.00000 0.00004 0.00004 2.04779 R18 2.05031 -0.00063 0.00001 0.00004 0.00005 2.05036 R19 1.82343 -0.00035 -0.00002 -0.00045 -0.00047 1.82296 R20 2.61875 0.00501 -0.00018 0.00267 0.00249 2.62125 R21 2.65421 -0.00414 0.00023 -0.00178 -0.00154 2.65266 R22 2.64131 -0.00180 0.00012 -0.00116 -0.00104 2.64027 R23 2.05387 -0.00183 0.00004 -0.00080 -0.00076 2.05310 R24 2.61636 0.00280 -0.00014 0.00099 0.00085 2.61721 R25 2.04796 -0.00005 -0.00000 0.00003 0.00003 2.04799 R26 2.64593 -0.00329 0.00017 -0.00165 -0.00148 2.64445 R27 2.04757 0.00001 -0.00000 0.00004 0.00004 2.04760 R28 2.61639 0.00249 -0.00014 0.00180 0.00166 2.61805 R29 2.04800 0.00002 -0.00000 -0.00000 -0.00001 2.04799 R30 2.04405 0.00109 -0.00006 -0.00010 -0.00016 2.04389 R31 1.82848 0.00123 0.00021 0.00532 0.00553 1.83401 A1 1.99637 -0.00341 0.00077 0.00587 0.00662 2.00299 A2 1.91252 0.00302 -0.00113 0.00018 -0.00094 1.91158 A3 1.85803 0.00187 0.00006 -0.00902 -0.00896 1.84907 A4 1.90202 -0.00111 -0.00099 -0.00803 -0.00901 1.89302 A5 1.90173 0.00002 -0.00005 0.00157 0.00155 1.90328 A6 1.89028 -0.00023 0.00145 0.01002 0.01148 1.90176 A7 1.95734 0.00186 0.00019 0.00524 0.00544 1.96277 A8 1.81527 0.00433 -0.00140 0.00702 0.00564 1.82092 A9 1.90957 -0.00216 0.00058 -0.00383 -0.00327 1.90631 A10 1.98292 -0.00530 0.00031 -0.01254 -0.01224 1.97069 A11 1.91040 0.00002 0.00070 -0.00218 -0.00148 1.90891 A12 1.88470 0.00139 -0.00044 0.00682 0.00636 1.89106 A13 2.11233 -0.00082 0.00016 0.00178 0.00194 2.11426 A14 2.09091 0.00171 -0.00020 -0.00186 -0.00206 2.08885 A15 2.07964 -0.00088 0.00003 0.00006 0.00010 2.07974 A16 2.10083 0.00041 0.00000 -0.00010 -0.00010 2.10073 A17 2.08355 0.00039 -0.00005 0.00015 0.00010 2.08365 A18 2.09880 -0.00080 0.00005 -0.00006 -0.00001 2.09879 A19 2.09745 0.00022 -0.00002 0.00017 0.00015 2.09760 A20 2.09187 -0.00025 0.00003 -0.00035 -0.00033 2.09154 A21 2.09386 0.00003 -0.00000 0.00018 0.00018 2.09404 A22 2.08827 0.00019 0.00000 -0.00005 -0.00005 2.08822 A23 2.09578 0.00003 -0.00002 0.00026 0.00024 2.09602 A24 2.09908 -0.00021 0.00002 -0.00022 -0.00020 2.09887 A25 2.09701 -0.00038 0.00003 -0.00017 -0.00013 2.09688 A26 2.09916 -0.00018 0.00002 -0.00028 -0.00026 2.09890 A27 2.08696 0.00056 -0.00006 0.00045 0.00039 2.08736 A28 2.10303 0.00045 -0.00005 0.00004 -0.00002 2.10301 A29 2.09387 -0.00069 0.00010 -0.00036 -0.00026 2.09361 A30 2.08626 0.00024 -0.00005 0.00030 0.00026 2.08651 A31 1.91466 -0.00140 0.00071 0.00994 0.01065 1.92530 A32 2.08687 0.00402 -0.00024 0.00084 0.00058 2.08745 A33 2.12018 -0.00343 0.00018 -0.00020 -0.00004 2.12015 A34 2.07608 -0.00060 0.00007 -0.00074 -0.00069 2.07539 A35 2.10834 -0.00018 -0.00001 0.00043 0.00041 2.10875 A36 2.09522 -0.00072 0.00010 0.00024 0.00034 2.09557 A37 2.07960 0.00091 -0.00009 -0.00066 -0.00075 2.07885 A38 2.09520 -0.00041 -0.00001 0.00010 0.00008 2.09529 A39 2.08230 0.00102 -0.00011 0.00032 0.00021 2.08251 A40 2.10568 -0.00061 0.00013 -0.00042 -0.00029 2.10538 A41 2.08661 0.00030 0.00002 -0.00046 -0.00045 2.08616 A42 2.10188 -0.00015 0.00004 0.00011 0.00015 2.10204 A43 2.09468 -0.00015 -0.00006 0.00032 0.00026 2.09494 A44 2.09946 0.00011 0.00003 0.00078 0.00081 2.10027 A45 2.08804 0.00037 -0.00010 0.00008 -0.00002 2.08802 A46 2.09556 -0.00047 0.00007 -0.00086 -0.00079 2.09478 A47 2.10054 0.00079 -0.00009 -0.00001 -0.00010 2.10043 A48 2.08356 0.00005 -0.00010 -0.00020 -0.00030 2.08327 A49 2.09908 -0.00084 0.00019 0.00021 0.00040 2.09948 A50 1.82816 0.00479 -0.00239 -0.01286 -0.01525 1.81291 D1 1.22929 0.00044 0.00366 -0.09146 -0.08781 1.14147 D2 -2.90402 -0.00215 0.00323 -0.09922 -0.09598 -3.00000 D3 -0.89391 0.00068 0.00227 -0.08952 -0.08726 -0.98117 D4 -2.91246 -0.00113 0.00204 -0.09765 -0.09561 -3.00807 D5 -0.76257 -0.00373 0.00162 -0.10541 -0.10378 -0.86636 D6 1.24753 -0.00089 0.00066 -0.09571 -0.09506 1.15247 D7 -0.87191 0.00118 0.00322 -0.09070 -0.08749 -0.95940 D8 1.27797 -0.00142 0.00279 -0.09846 -0.09566 1.18231 D9 -2.99511 0.00142 0.00183 -0.08876 -0.08694 -3.08205 D10 -1.91874 0.00031 -0.00051 0.00779 0.00727 -1.91147 D11 1.23441 0.00024 -0.00109 0.01867 0.01757 1.25198 D12 2.21732 -0.00038 0.00118 0.00955 0.01074 2.22806 D13 -0.91272 -0.00045 0.00060 0.02044 0.02104 -0.89168 D14 0.15799 0.00052 0.00003 0.00120 0.00122 0.15921 D15 -2.97205 0.00044 -0.00056 0.01208 0.01153 -2.96053 D16 0.50911 0.00330 0.02190 0.17261 0.19448 0.70359 D17 2.70562 0.00030 0.02137 0.17462 0.19602 2.90164 D18 -1.51104 -0.00043 0.02160 0.17770 0.19930 -1.31174 D19 1.34125 0.00145 0.00048 0.01750 0.01797 1.35922 D20 -1.77337 0.00121 0.00086 0.01816 0.01901 -1.75436 D21 -0.71108 -0.00180 0.00193 0.01337 0.01532 -0.69576 D22 2.45748 -0.00205 0.00231 0.01403 0.01636 2.47384 D23 -2.81921 -0.00003 0.00180 0.01462 0.01641 -2.80280 D24 0.34936 -0.00027 0.00218 0.01528 0.01744 0.36680 D25 -3.03304 -0.00133 -0.00080 -0.03288 -0.03365 -3.06669 D26 -0.89998 0.00086 -0.00133 -0.02885 -0.03018 -0.93016 D27 1.22252 -0.00158 -0.00056 -0.03491 -0.03550 1.18702 D28 -3.10360 -0.00048 0.00029 0.00510 0.00539 -3.09821 D29 0.03459 -0.00017 0.00031 0.00221 0.00252 0.03711 D30 0.01119 -0.00020 -0.00009 0.00442 0.00432 0.01552 D31 -3.13380 0.00012 -0.00007 0.00153 0.00145 -3.13234 D32 3.09597 0.00050 -0.00036 -0.00434 -0.00470 3.09126 D33 -0.03729 0.00027 -0.00040 -0.00154 -0.00194 -0.03924 D34 -0.01916 0.00026 0.00001 -0.00373 -0.00372 -0.02288 D35 3.13076 0.00003 -0.00003 -0.00092 -0.00096 3.12981 D36 0.00091 0.00008 0.00008 -0.00238 -0.00229 -0.00138 D37 -3.14071 0.00008 0.00012 -0.00190 -0.00178 3.14070 D38 -3.13725 -0.00024 0.00006 0.00054 0.00060 -3.13665 D39 0.00432 -0.00024 0.00010 0.00101 0.00112 0.00543 D40 -0.00518 -0.00003 0.00001 -0.00040 -0.00039 -0.00557 D41 -3.13527 -0.00016 0.00003 0.00140 0.00144 -3.13383 D42 3.13644 -0.00004 -0.00003 -0.00088 -0.00091 3.13553 D43 0.00635 -0.00017 -0.00001 0.00093 0.00092 0.00727 D44 -0.00274 0.00009 -0.00009 0.00110 0.00100 -0.00174 D45 -3.13327 -0.00005 -0.00002 0.00048 0.00046 -3.13281 D46 3.12732 0.00023 -0.00011 -0.00071 -0.00082 3.12650 D47 -0.00320 0.00008 -0.00004 -0.00133 -0.00136 -0.00457 D48 0.01506 -0.00021 0.00008 0.00099 0.00107 0.01614 D49 -3.13483 0.00002 0.00012 -0.00180 -0.00168 -3.13651 D50 -3.13752 -0.00007 0.00001 0.00160 0.00160 -3.13591 D51 -0.00422 0.00016 0.00005 -0.00119 -0.00115 -0.00537 D52 -3.12101 -0.00053 -0.00028 0.00208 0.00180 -3.11921 D53 0.02768 -0.00061 -0.00019 0.00188 0.00168 0.02936 D54 0.00932 -0.00048 0.00029 -0.00852 -0.00824 0.00109 D55 -3.12517 -0.00056 0.00038 -0.00873 -0.00835 -3.13352 D56 3.12888 0.00026 0.00038 -0.00220 -0.00181 3.12707 D57 -0.00943 0.00057 0.00005 -0.00142 -0.00137 -0.01080 D58 -0.00123 0.00016 -0.00019 0.00861 0.00841 0.00718 D59 -3.13954 0.00046 -0.00053 0.00938 0.00885 -3.13068 D60 -0.00394 0.00029 -0.00009 0.00158 0.00149 -0.00245 D61 3.13523 0.00014 -0.00006 0.00231 0.00225 3.13748 D62 3.13062 0.00036 -0.00018 0.00178 0.00160 3.13222 D63 -0.01340 0.00022 -0.00015 0.00252 0.00237 -0.01104 D64 -0.00953 0.00022 -0.00021 0.00538 0.00517 -0.00436 D65 3.12591 0.00010 -0.00007 0.00046 0.00039 3.12630 D66 3.13452 0.00036 -0.00023 0.00463 0.00439 3.13892 D67 -0.01322 0.00025 -0.00009 -0.00029 -0.00039 -0.01361 D68 0.01759 -0.00053 0.00030 -0.00526 -0.00496 0.01263 D69 -3.14070 -0.00016 0.00023 -0.00515 -0.00492 3.13756 D70 -3.11788 -0.00042 0.00016 -0.00036 -0.00020 -3.11808 D71 0.00701 -0.00005 0.00009 -0.00025 -0.00016 0.00685 D72 -0.01222 0.00035 -0.00010 -0.00177 -0.00188 -0.01409 D73 3.12606 0.00004 0.00023 -0.00256 -0.00233 3.12374 D74 -3.13704 -0.00003 -0.00003 -0.00189 -0.00192 -3.13896 D75 0.00124 -0.00034 0.00031 -0.00268 -0.00237 -0.00113 Item Value Threshold Converged? Maximum Force 0.013563 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.221355 0.001800 NO RMS Displacement 0.075551 0.001200 NO Predicted change in Energy=-9.434595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198597 -0.032169 0.001960 2 6 0 0.034095 -0.123826 1.521057 3 6 0 1.357502 -0.083597 2.248278 4 6 0 2.041066 1.120742 2.439243 5 6 0 3.282461 1.132650 3.065390 6 6 0 3.854586 -0.057776 3.509419 7 6 0 3.174397 -1.257062 3.328983 8 6 0 1.926930 -1.267281 2.709479 9 1 0 1.402537 -2.207989 2.577896 10 1 0 3.606405 -2.187663 3.677740 11 1 0 4.818663 -0.045972 4.003560 12 1 0 3.805256 2.071028 3.208276 13 1 0 1.597566 2.044514 2.089700 14 8 0 -0.822751 0.984721 1.854359 15 1 0 -0.930582 1.048840 2.810833 16 1 0 -0.490191 -1.052488 1.771703 17 6 0 0.906920 -1.205410 -0.628903 18 6 0 2.186480 -1.040117 -1.138276 19 6 0 2.855562 -2.102272 -1.751663 20 6 0 2.243624 -3.340416 -1.854936 21 6 0 0.956054 -3.518756 -1.336637 22 6 0 0.290332 -2.461788 -0.737472 23 1 0 -0.711218 -2.596109 -0.351897 24 1 0 0.474096 -4.485870 -1.419851 25 1 0 2.751115 -4.164636 -2.341953 26 1 0 3.853231 -1.944947 -2.144631 27 1 0 2.684323 -0.077804 -1.057701 28 8 0 -1.097964 0.104963 -0.616109 29 1 0 -1.573505 0.712185 -0.027004 30 1 0 0.781535 0.881314 -0.184141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530725 0.000000 3 C 2.528172 1.510587 0.000000 4 C 3.265616 2.533761 1.397913 0.000000 5 C 4.500180 3.809931 2.419173 1.390418 0.000000 6 C 5.066476 4.307447 2.797602 2.413097 1.393415 7 C 4.628696 3.796619 2.417861 2.780293 2.406633 8 C 3.441409 2.510510 1.392142 2.405973 2.779173 9 H 3.580379 2.708002 2.150283 3.392255 3.864147 10 H 5.456251 4.655331 3.395294 3.863898 3.391812 11 H 6.112120 5.390823 3.880988 3.394607 2.151565 12 H 5.264208 4.678220 3.399339 2.146350 1.083644 13 H 3.260120 2.733037 2.147472 1.082694 2.149962 14 O 2.347041 1.440192 2.459670 2.926096 4.282668 15 H 3.214560 1.992303 2.614232 2.995653 4.221558 16 H 2.155799 1.095496 2.140056 3.402323 4.547676 17 C 1.508709 2.560073 3.120842 4.013825 4.975692 18 C 2.503552 3.541807 3.615368 4.181998 4.857252 19 C 3.797365 4.752433 4.724273 5.349291 5.818158 20 C 4.309837 5.160019 5.313045 6.195396 6.730312 21 C 3.810757 4.532325 4.981274 6.079429 6.813632 22 C 2.541303 3.260778 3.963501 5.098148 6.027817 23 H 2.743495 3.189927 4.165720 5.401899 6.444452 24 H 4.683258 5.279202 5.797895 6.984419 7.718295 25 H 5.393195 6.215560 6.298194 7.162348 7.588341 26 H 4.650045 5.598173 5.384323 5.804678 6.077968 27 H 2.702554 3.698083 3.562301 3.752187 4.338530 28 O 1.442874 2.429276 3.777510 4.496721 5.813579 29 H 1.922303 2.383230 3.794862 4.394817 5.772356 30 H 1.099500 2.115815 2.679450 2.919912 4.108193 6 7 8 9 10 6 C 0.000000 7 C 1.390504 0.000000 8 C 2.412191 1.392862 0.000000 9 H 3.391710 2.146598 1.085004 0.000000 10 H 2.150893 1.083642 2.145990 2.463150 0.000000 11 H 1.083401 2.150675 3.395344 4.286811 2.482452 12 H 2.150564 3.389504 3.862798 4.947769 4.289100 13 H 3.395492 3.862981 3.385349 4.284875 4.946577 14 O 5.069863 4.814280 3.655610 3.958384 5.745099 15 H 4.960893 4.736720 3.679682 4.013058 5.640100 16 H 4.783952 3.987001 2.601545 2.359566 4.658723 17 C 5.208791 4.561686 3.491280 3.396227 5.176795 18 C 5.034744 4.580333 3.863184 3.973466 5.150443 19 C 5.732102 5.160330 4.632640 4.568100 5.481740 20 C 6.492090 5.663896 5.023153 4.651862 5.813477 21 C 6.623000 5.639531 4.731045 4.152231 5.825817 22 C 6.043117 5.128865 3.998346 3.506149 5.528615 23 H 6.496112 5.517239 4.254131 3.633495 5.920023 24 H 7.438645 6.345727 5.433361 4.693904 6.409255 25 H 7.233429 6.386914 5.881404 5.463703 6.393484 26 H 5.960679 5.558278 5.266142 5.327040 5.832652 27 H 4.714711 4.568787 4.022455 4.404342 5.265561 28 O 6.447808 5.972598 4.700273 4.669467 6.769369 29 H 6.524056 6.138661 4.864120 4.916273 6.997551 30 H 4.895704 4.758201 3.781722 4.190261 5.684420 11 12 13 14 15 11 H 0.000000 12 H 2.478136 0.000000 13 H 4.290508 2.475037 0.000000 14 O 6.124291 4.942833 2.652636 0.000000 15 H 5.972858 4.861172 2.811215 0.964667 0.000000 16 H 5.846212 5.501905 3.748502 2.065829 2.385228 17 C 6.172985 5.818877 4.292994 3.735642 4.504424 18 C 5.861331 5.584995 4.503509 4.702265 5.447502 19 C 6.419091 6.551285 5.790894 6.005239 6.714221 20 C 7.197650 7.573541 6.706341 6.470574 7.149164 21 C 7.449676 7.747248 6.565157 5.798957 6.451653 22 C 6.987083 6.962042 5.478003 4.453646 5.138638 23 H 7.486841 7.406452 5.729508 4.207416 4.830801 24 H 8.246293 8.689597 7.498337 6.506123 7.106675 25 H 7.842428 8.414259 7.715164 7.543038 8.202830 26 H 6.506798 6.692082 6.239661 6.814666 7.510276 27 H 5.492976 4.906376 3.948595 4.680664 5.413171 28 O 7.508036 6.521725 4.283590 2.636840 3.558490 29 H 7.594739 6.422193 4.038716 2.043877 2.929165 30 H 5.890255 4.697531 2.681286 2.596133 3.453879 16 17 18 19 20 16 H 0.000000 17 C 2.781764 0.000000 18 C 3.953821 1.387103 0.000000 19 C 4.970937 2.421189 1.397171 0.000000 20 C 5.085358 2.801461 2.410030 1.384967 0.000000 21 C 4.223254 2.419684 2.774337 2.405577 1.399384 22 C 2.981828 1.403728 2.403574 2.781769 2.415794 23 H 2.634634 2.151545 3.381738 3.863306 3.397677 24 H 4.785811 3.402111 3.858077 3.385708 2.152346 25 H 6.092101 3.884921 3.395625 2.147719 1.083546 26 H 5.916035 3.394863 2.146981 1.083752 2.149905 27 H 4.362691 2.148145 1.086456 2.146946 3.387394 28 O 2.722264 2.395163 3.517306 4.668162 4.956969 29 H 2.742806 3.192485 4.294528 5.523789 5.859640 30 H 3.030215 2.137277 2.564398 3.957335 4.769933 21 22 23 24 25 21 C 0.000000 22 C 1.385412 0.000000 23 H 2.144944 1.081578 0.000000 24 H 1.083752 2.143903 2.473195 0.000000 25 H 2.156401 3.395513 4.290495 2.477555 0.000000 26 H 3.394608 3.865420 4.946928 4.289540 2.486084 27 H 3.860683 3.393688 4.285991 4.944422 4.284385 28 O 4.227232 2.920668 2.741381 4.918651 6.001952 29 H 5.100457 3.748700 3.434224 5.757818 6.916987 30 H 4.551848 3.424001 3.787997 5.516173 5.830695 26 27 28 29 30 26 H 0.000000 27 H 2.456417 0.000000 28 O 5.572508 3.812363 0.000000 29 H 6.402667 4.451463 0.970516 0.000000 30 H 4.611571 2.302958 2.078903 2.366329 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531445 1.448729 -0.477082 2 6 0 0.641509 1.458171 0.506385 3 6 0 1.553269 0.266975 0.328570 4 6 0 2.484333 0.218420 -0.713027 5 6 0 3.279894 -0.907671 -0.892647 6 6 0 3.155875 -1.997398 -0.033159 7 6 0 2.236874 -1.950085 1.009291 8 6 0 1.446353 -0.818256 1.193962 9 1 0 0.735727 -0.789802 2.013373 10 1 0 2.137948 -2.788637 1.688500 11 1 0 3.781547 -2.871208 -0.170083 12 1 0 3.998313 -0.936499 -1.703404 13 1 0 2.576559 1.063938 -1.382968 14 8 0 1.303760 2.712977 0.259326 15 1 0 2.104444 2.779849 0.793195 16 1 0 0.253272 1.468922 1.530723 17 6 0 -1.505784 0.312507 -0.287693 18 6 0 -1.561604 -0.706107 -1.227568 19 6 0 -2.472551 -1.756688 -1.091401 20 6 0 -3.332924 -1.792434 -0.006683 21 6 0 -3.278230 -0.773429 0.950873 22 6 0 -2.380996 0.272623 0.809060 23 1 0 -2.350720 1.068403 1.540927 24 1 0 -3.953245 -0.797695 1.798391 25 1 0 -4.051498 -2.596686 0.097727 26 1 0 -2.497879 -2.537803 -1.842226 27 1 0 -0.887784 -0.697929 -2.079792 28 8 0 -1.255219 2.692875 -0.376399 29 1 0 -0.557586 3.360924 -0.281960 30 1 0 -0.084856 1.375259 -1.479110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7392346 0.4254479 0.3167501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.1455241411 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.43D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000848 -0.001130 0.003105 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15241548. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 4.93D-15 for 1407 248. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1846 716. Error on total polarization charges = 0.01529 SCF Done: E(RB3LYP) = -692.576185669 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004463738 0.003514125 -0.008780516 2 6 -0.004038960 -0.001391250 0.007531763 3 6 -0.001148279 0.000920481 0.000437729 4 6 0.000267971 -0.001488629 -0.001369732 5 6 0.000100239 -0.000045065 0.000578336 6 6 -0.000346950 0.000837993 0.000248456 7 6 -0.001160264 -0.000928340 0.000556190 8 6 0.003114000 -0.001464297 0.001279118 9 1 0.000037658 0.000775699 -0.000170728 10 1 0.000265500 0.000197624 0.000118434 11 1 0.000236312 -0.000146339 -0.000336643 12 1 -0.000062009 0.000080309 -0.000004370 13 1 0.000099473 0.000663929 0.000306895 14 8 0.001875324 0.002356154 -0.001126977 15 1 0.000526030 -0.002306541 -0.000278381 16 1 0.000841638 -0.000875247 -0.000968142 17 6 -0.002779606 -0.001623673 0.000684099 18 6 0.006389229 -0.001657164 -0.002452190 19 6 0.000755130 0.004333611 0.001686211 20 6 -0.004255030 -0.002396493 0.000963791 21 6 0.003284841 -0.001690312 -0.003292900 22 6 0.001826352 0.005849955 0.002471634 23 1 -0.001204186 -0.000492659 -0.000236422 24 1 -0.000319122 0.000099997 0.000267063 25 1 0.000205072 -0.000131797 0.000454298 26 1 -0.000101947 -0.000686031 -0.000340066 27 1 -0.001731127 -0.000858869 -0.000436368 28 8 0.005115586 0.001315532 0.007187326 29 1 -0.002558029 -0.000959877 -0.003325980 30 1 -0.000771109 -0.001802828 -0.001651928 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780516 RMS 0.002391974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007477998 RMS 0.001392708 Search for a local minimum. Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -8.69D-04 DEPred=-9.43D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D+00 1.3476D+00 Trust test= 9.21D-01 RLast= 4.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00340 0.00403 0.00579 0.01221 Eigenvalues --- 0.01519 0.01760 0.02110 0.02155 0.02169 Eigenvalues --- 0.02174 0.02179 0.02189 0.02192 0.02194 Eigenvalues --- 0.02197 0.02198 0.02199 0.02201 0.02203 Eigenvalues --- 0.02207 0.02233 0.02317 0.04806 0.05243 Eigenvalues --- 0.05530 0.05774 0.08187 0.09017 0.15444 Eigenvalues --- 0.15907 0.15993 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16155 Eigenvalues --- 0.17233 0.18417 0.18885 0.19743 0.21894 Eigenvalues --- 0.21986 0.21999 0.22004 0.22436 0.23332 Eigenvalues --- 0.23790 0.24720 0.25839 0.30220 0.31334 Eigenvalues --- 0.34143 0.34516 0.34847 0.35374 0.35534 Eigenvalues --- 0.35544 0.35552 0.35561 0.35572 0.35579 Eigenvalues --- 0.35679 0.35719 0.38076 0.40587 0.42157 Eigenvalues --- 0.42432 0.42599 0.42698 0.43459 0.46352 Eigenvalues --- 0.46667 0.46780 0.46893 0.46985 0.47086 Eigenvalues --- 0.47105 0.50540 0.54526 0.57547 RFO step: Lambda=-1.16391219D-03 EMin= 1.91891024D-03 Quartic linear search produced a step of 0.15861. Iteration 1 RMS(Cart)= 0.05936571 RMS(Int)= 0.00072814 Iteration 2 RMS(Cart)= 0.00147041 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89265 0.00685 0.00229 0.01083 0.01312 2.90577 R2 2.85105 0.00048 -0.00022 0.00251 0.00229 2.85333 R3 2.72664 -0.00392 -0.00089 -0.01314 -0.01403 2.71261 R4 2.07775 -0.00163 0.00006 -0.00527 -0.00521 2.07255 R5 2.85460 0.00202 -0.00071 0.00261 0.00190 2.85649 R6 2.72157 -0.00172 0.00066 -0.00267 -0.00202 2.71955 R7 2.07019 0.00012 -0.00032 0.00037 0.00005 2.07024 R8 2.64167 -0.00030 -0.00012 -0.00016 -0.00028 2.64140 R9 2.63077 0.00244 0.00007 0.00322 0.00328 2.63405 R10 2.62751 0.00016 0.00002 0.00012 0.00014 2.62765 R11 2.04600 0.00043 -0.00000 0.00045 0.00044 2.04644 R12 2.63317 -0.00038 -0.00003 -0.00036 -0.00039 2.63279 R13 2.04779 0.00004 -0.00000 0.00005 0.00004 2.04783 R14 2.62767 0.00028 0.00002 0.00018 0.00020 2.62787 R15 2.04733 0.00006 0.00000 0.00018 0.00018 2.04751 R16 2.63213 -0.00050 -0.00004 -0.00070 -0.00074 2.63139 R17 2.04779 -0.00002 0.00001 0.00001 0.00002 2.04781 R18 2.05036 -0.00067 0.00001 -0.00079 -0.00079 2.04958 R19 1.82296 -0.00049 -0.00007 -0.00092 -0.00100 1.82196 R20 2.62125 0.00414 0.00040 0.00744 0.00784 2.62908 R21 2.65266 -0.00374 -0.00024 -0.00697 -0.00722 2.64545 R22 2.64027 -0.00176 -0.00016 -0.00446 -0.00462 2.63565 R23 2.05310 -0.00159 -0.00012 -0.00266 -0.00278 2.05032 R24 2.61721 0.00278 0.00013 0.00545 0.00558 2.62279 R25 2.04799 -0.00007 0.00000 -0.00014 -0.00014 2.04786 R26 2.64445 -0.00310 -0.00023 -0.00653 -0.00677 2.63768 R27 2.04760 -0.00001 0.00001 0.00005 0.00006 2.04766 R28 2.61805 0.00202 0.00026 0.00486 0.00513 2.62318 R29 2.04799 0.00003 -0.00000 -0.00004 -0.00004 2.04795 R30 2.04389 0.00109 -0.00003 0.00218 0.00215 2.04604 R31 1.83401 -0.00136 0.00088 -0.00003 0.00084 1.83485 A1 2.00299 -0.00283 0.00105 -0.01021 -0.00915 1.99383 A2 1.91158 0.00027 -0.00015 0.00113 0.00100 1.91258 A3 1.84907 0.00231 -0.00142 0.00011 -0.00130 1.84777 A4 1.89302 0.00088 -0.00143 0.01153 0.01010 1.90312 A5 1.90328 -0.00017 0.00025 0.00525 0.00549 1.90877 A6 1.90176 -0.00039 0.00182 -0.00841 -0.00662 1.89515 A7 1.96277 0.00272 0.00086 0.00764 0.00851 1.97128 A8 1.82092 -0.00048 0.00090 0.00056 0.00148 1.82240 A9 1.90631 -0.00145 -0.00052 -0.01514 -0.01566 1.89065 A10 1.97069 -0.00186 -0.00194 -0.01052 -0.01246 1.95823 A11 1.90891 -0.00039 -0.00024 -0.00101 -0.00122 1.90770 A12 1.89106 0.00141 0.00101 0.01869 0.01973 1.91079 A13 2.11426 -0.00102 0.00031 -0.00272 -0.00242 2.11184 A14 2.08885 0.00226 -0.00033 0.00667 0.00634 2.09519 A15 2.07974 -0.00123 0.00002 -0.00377 -0.00377 2.07597 A16 2.10073 0.00054 -0.00002 0.00171 0.00169 2.10242 A17 2.08365 0.00026 0.00002 0.00178 0.00179 2.08543 A18 2.09879 -0.00080 -0.00000 -0.00345 -0.00346 2.09533 A19 2.09760 0.00024 0.00002 0.00064 0.00067 2.09827 A20 2.09154 -0.00021 -0.00005 -0.00070 -0.00075 2.09079 A21 2.09404 -0.00003 0.00003 0.00006 0.00009 2.09413 A22 2.08822 0.00013 -0.00001 -0.00031 -0.00032 2.08790 A23 2.09602 0.00004 0.00004 0.00094 0.00097 2.09699 A24 2.09887 -0.00016 -0.00003 -0.00058 -0.00062 2.09826 A25 2.09688 -0.00032 -0.00002 -0.00101 -0.00104 2.09584 A26 2.09890 -0.00020 -0.00004 -0.00119 -0.00123 2.09768 A27 2.08736 0.00052 0.00006 0.00223 0.00230 2.08965 A28 2.10301 0.00065 -0.00000 0.00292 0.00291 2.10592 A29 2.09361 -0.00075 -0.00004 -0.00391 -0.00395 2.08965 A30 2.08651 0.00011 0.00004 0.00104 0.00108 2.08760 A31 1.92530 -0.00386 0.00169 -0.01689 -0.01520 1.91010 A32 2.08745 0.00395 0.00009 0.01095 0.01105 2.09850 A33 2.12015 -0.00360 -0.00001 -0.00894 -0.00894 2.11120 A34 2.07539 -0.00034 -0.00011 -0.00196 -0.00208 2.07331 A35 2.10875 -0.00033 0.00007 0.00003 0.00009 2.10884 A36 2.09557 -0.00072 0.00005 -0.00464 -0.00459 2.09098 A37 2.07885 0.00105 -0.00012 0.00464 0.00452 2.08337 A38 2.09529 -0.00037 0.00001 -0.00008 -0.00008 2.09521 A39 2.08251 0.00096 0.00003 0.00421 0.00424 2.08676 A40 2.10538 -0.00058 -0.00005 -0.00413 -0.00417 2.10121 A41 2.08616 0.00035 -0.00007 0.00037 0.00028 2.08645 A42 2.10204 -0.00018 0.00002 -0.00126 -0.00123 2.10081 A43 2.09494 -0.00017 0.00004 0.00091 0.00096 2.09589 A44 2.10027 -0.00010 0.00013 -0.00089 -0.00078 2.09949 A45 2.08802 0.00048 -0.00000 0.00348 0.00347 2.09148 A46 2.09478 -0.00038 -0.00012 -0.00246 -0.00259 2.09218 A47 2.10043 0.00080 -0.00002 0.00266 0.00263 2.10307 A48 2.08327 0.00013 -0.00005 0.00509 0.00504 2.08830 A49 2.09948 -0.00093 0.00006 -0.00778 -0.00772 2.09176 A50 1.81291 0.00748 -0.00242 0.03912 0.03670 1.84960 D1 1.14147 0.00040 -0.01393 -0.05580 -0.06973 1.07175 D2 -3.00000 -0.00064 -0.01522 -0.06395 -0.07916 -3.07916 D3 -0.98117 0.00010 -0.01384 -0.04898 -0.06282 -1.04400 D4 -3.00807 -0.00026 -0.01517 -0.04707 -0.06224 -3.07031 D5 -0.86636 -0.00129 -0.01646 -0.05523 -0.07167 -0.93803 D6 1.15247 -0.00056 -0.01508 -0.04026 -0.05534 1.09713 D7 -0.95940 0.00069 -0.01388 -0.05633 -0.07022 -1.02962 D8 1.18231 -0.00035 -0.01517 -0.06448 -0.07965 1.10266 D9 -3.08205 0.00039 -0.01379 -0.04951 -0.06331 3.13782 D10 -1.91147 -0.00044 0.00115 0.00891 0.01006 -1.90141 D11 1.25198 -0.00069 0.00279 0.00583 0.00862 1.26060 D12 2.22806 0.00051 0.00170 0.00572 0.00745 2.23551 D13 -0.89168 0.00025 0.00334 0.00264 0.00601 -0.88567 D14 0.15921 0.00057 0.00019 0.00622 0.00639 0.16560 D15 -2.96053 0.00031 0.00183 0.00314 0.00495 -2.95558 D16 0.70359 0.00192 0.03085 -0.07253 -0.04168 0.66190 D17 2.90164 -0.00085 0.03109 -0.07674 -0.04562 2.85602 D18 -1.31174 -0.00078 0.03161 -0.06860 -0.03701 -1.34875 D19 1.35922 -0.00006 0.00285 -0.00975 -0.00691 1.35232 D20 -1.75436 -0.00030 0.00302 -0.01689 -0.01389 -1.76825 D21 -0.69576 -0.00006 0.00243 -0.00852 -0.00607 -0.70183 D22 2.47384 -0.00030 0.00259 -0.01566 -0.01305 2.46079 D23 -2.80280 -0.00036 0.00260 -0.02462 -0.02201 -2.82481 D24 0.36680 -0.00060 0.00277 -0.03175 -0.02900 0.33780 D25 -3.06669 -0.00163 -0.00534 -0.04727 -0.05259 -3.11928 D26 -0.93016 0.00033 -0.00479 -0.04354 -0.04830 -0.97846 D27 1.18702 -0.00037 -0.00563 -0.03859 -0.04427 1.14275 D28 -3.09821 -0.00059 0.00085 -0.01367 -0.01279 -3.11100 D29 0.03711 -0.00018 0.00040 -0.00485 -0.00441 0.03270 D30 0.01552 -0.00030 0.00069 -0.00640 -0.00572 0.00980 D31 -3.13234 0.00011 0.00023 0.00241 0.00266 -3.12969 D32 3.09126 0.00061 -0.00075 0.01761 0.01688 3.10814 D33 -0.03924 0.00029 -0.00031 0.01178 0.01148 -0.02775 D34 -0.02288 0.00037 -0.00059 0.01060 0.01002 -0.01286 D35 3.12981 0.00005 -0.00015 0.00477 0.00462 3.13443 D36 -0.00138 0.00010 -0.00036 0.00027 -0.00009 -0.00147 D37 3.14070 0.00012 -0.00028 0.00095 0.00067 3.14137 D38 -3.13665 -0.00031 0.00010 -0.00865 -0.00852 3.13801 D39 0.00543 -0.00030 0.00018 -0.00796 -0.00777 -0.00233 D40 -0.00557 -0.00001 -0.00006 0.00167 0.00161 -0.00396 D41 -3.13383 -0.00018 0.00023 -0.00230 -0.00208 -3.13592 D42 3.13553 -0.00003 -0.00014 0.00098 0.00085 3.13638 D43 0.00727 -0.00020 0.00015 -0.00299 -0.00284 0.00443 D44 -0.00174 0.00009 0.00016 0.00253 0.00268 0.00094 D45 -3.13281 -0.00005 0.00007 -0.00183 -0.00176 -3.13457 D46 3.12650 0.00026 -0.00013 0.00652 0.00638 3.13288 D47 -0.00457 0.00012 -0.00022 0.00216 0.00194 -0.00263 D48 0.01614 -0.00027 0.00017 -0.00872 -0.00856 0.00758 D49 -3.13651 0.00004 -0.00027 -0.00294 -0.00320 -3.13971 D50 -3.13591 -0.00013 0.00025 -0.00440 -0.00416 -3.14007 D51 -0.00537 0.00018 -0.00018 0.00137 0.00120 -0.00417 D52 -3.11921 -0.00048 0.00029 -0.00663 -0.00635 -3.12556 D53 0.02936 -0.00057 0.00027 -0.01120 -0.01092 0.01845 D54 0.00109 -0.00027 -0.00131 -0.00373 -0.00503 -0.00394 D55 -3.13352 -0.00036 -0.00132 -0.00829 -0.00960 3.14006 D56 3.12707 0.00025 -0.00029 -0.00083 -0.00113 3.12594 D57 -0.01080 0.00054 -0.00022 0.00712 0.00692 -0.00387 D58 0.00718 -0.00006 0.00133 -0.00405 -0.00271 0.00447 D59 -3.13068 0.00023 0.00140 0.00390 0.00534 -3.12534 D60 -0.00245 0.00026 0.00024 0.00426 0.00449 0.00203 D61 3.13748 0.00009 0.00036 0.00213 0.00248 3.13995 D62 3.13222 0.00035 0.00025 0.00874 0.00900 3.14122 D63 -0.01104 0.00017 0.00038 0.00661 0.00699 -0.00404 D64 -0.00436 0.00007 0.00082 0.00296 0.00379 -0.00057 D65 3.12630 0.00011 0.00006 0.00504 0.00512 3.13142 D66 3.13892 0.00025 0.00070 0.00511 0.00581 -3.13846 D67 -0.01361 0.00029 -0.00006 0.00719 0.00714 -0.00647 D68 0.01263 -0.00041 -0.00079 -0.01073 -0.01151 0.00111 D69 3.13756 -0.00004 -0.00078 -0.00212 -0.00288 3.13468 D70 -3.11808 -0.00044 -0.00003 -0.01279 -0.01282 -3.13090 D71 0.00685 -0.00007 -0.00003 -0.00418 -0.00419 0.00266 D72 -0.01409 0.00039 -0.00030 0.01129 0.01099 -0.00310 D73 3.12374 0.00010 -0.00037 0.00330 0.00296 3.12669 D74 -3.13896 0.00002 -0.00031 0.00259 0.00230 -3.13666 D75 -0.00113 -0.00028 -0.00038 -0.00540 -0.00574 -0.00687 Item Value Threshold Converged? Maximum Force 0.007478 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.188312 0.001800 NO RMS Displacement 0.059346 0.001200 NO Predicted change in Energy=-6.310854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155883 -0.019306 -0.013390 2 6 0 0.018629 -0.096102 1.516214 3 6 0 1.351853 -0.090889 2.228531 4 6 0 2.074689 1.093878 2.394617 5 6 0 3.316755 1.080084 3.019561 6 6 0 3.852556 -0.117413 3.488551 7 6 0 3.136023 -1.298947 3.332506 8 6 0 1.890711 -1.282960 2.709677 9 1 0 1.337663 -2.208699 2.593588 10 1 0 3.541242 -2.234510 3.699689 11 1 0 4.818128 -0.126015 3.980039 12 1 0 3.867991 2.004947 3.142446 13 1 0 1.659300 2.026722 2.034075 14 8 0 -0.786741 1.045512 1.861428 15 1 0 -0.902564 1.079067 2.817996 16 1 0 -0.522781 -1.014664 1.767792 17 6 0 0.902627 -1.178960 -0.627745 18 6 0 2.178306 -0.992610 -1.150712 19 6 0 2.871559 -2.050735 -1.738102 20 6 0 2.289524 -3.308722 -1.808986 21 6 0 1.009333 -3.505094 -1.288592 22 6 0 0.321289 -2.450107 -0.705080 23 1 0 -0.676869 -2.607171 -0.316124 24 1 0 0.547832 -4.483897 -1.347204 25 1 0 2.819620 -4.132230 -2.272633 26 1 0 3.863603 -1.882210 -2.140359 27 1 0 2.643904 -0.013875 -1.100864 28 8 0 -1.147011 0.067318 -0.609610 29 1 0 -1.673155 0.632614 -0.021070 30 1 0 0.697222 0.911985 -0.219538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537669 0.000000 3 C 2.541984 1.511592 0.000000 4 C 3.274064 2.532791 1.397766 0.000000 5 C 4.516477 3.810656 2.420278 1.390494 0.000000 6 C 5.092997 4.311562 2.800334 2.413448 1.393210 7 C 4.659800 3.803143 2.421038 2.780590 2.406323 8 C 3.467210 2.517474 1.393880 2.404677 2.777338 9 H 3.603662 2.713605 2.149090 3.389663 3.861911 10 H 5.491334 4.663599 3.398947 3.864216 3.391092 11 H 6.139658 5.395046 3.883822 3.395315 2.152049 12 H 5.276045 4.677245 3.399812 2.145979 1.083667 13 H 3.261688 2.732464 2.148630 1.082929 2.148130 14 O 2.353152 1.439124 2.449440 2.911085 4.263936 15 H 3.216129 1.980974 2.607425 3.007243 4.224131 16 H 2.150333 1.095524 2.140068 3.403779 4.549388 17 C 1.509919 2.559412 3.089339 3.959065 4.922818 18 C 2.516151 3.546889 3.593801 4.115036 4.794091 19 C 3.804765 4.748723 4.678107 5.253852 5.712757 20 C 4.312406 5.151198 5.247401 6.090921 6.605429 21 C 3.808574 4.524340 4.913682 5.987617 6.701361 22 C 2.532703 3.250706 3.903081 5.024178 5.942055 23 H 2.735355 3.185380 4.113716 5.349482 6.377435 24 H 4.676030 5.266114 5.721088 6.887967 7.595621 25 H 5.395907 6.204131 6.224729 7.046300 7.444641 26 H 4.662788 5.598619 5.348357 5.711683 5.974865 27 H 2.715304 3.707820 3.572142 3.710729 4.315945 28 O 1.435449 2.429928 3.784759 4.523114 5.841386 29 H 1.941762 2.399250 3.838598 4.482705 5.860449 30 H 1.096745 2.118859 2.725315 2.960457 4.169170 6 7 8 9 10 6 C 0.000000 7 C 1.390609 0.000000 8 C 2.411220 1.392470 0.000000 9 H 3.391036 2.146566 1.084589 0.000000 10 H 2.150255 1.083653 2.147050 2.465742 0.000000 11 H 1.083496 2.150476 3.394423 4.286427 2.480884 12 H 2.150451 3.389339 3.860992 4.945566 4.288390 13 H 3.394582 3.863510 3.385850 4.284308 4.947128 14 O 5.052030 4.800899 3.648295 3.954623 5.733165 15 H 4.948978 4.714855 3.659685 3.984770 5.612895 16 H 4.786402 3.989485 2.604625 2.359854 4.662245 17 C 5.174249 4.548190 3.482170 3.409780 5.177176 18 C 5.009176 4.594595 3.881960 4.025585 5.189056 19 C 5.658445 5.132854 4.618905 4.597970 5.481954 20 C 6.378983 5.584863 4.968006 4.636674 5.750324 21 C 6.510100 5.544766 4.658418 4.106063 5.736540 22 C 5.958007 5.054700 3.935211 3.460130 5.460455 23 H 6.417954 5.437103 4.183476 3.561395 5.835930 24 H 7.305608 6.224333 5.339251 4.618462 6.284216 25 H 7.097673 6.288496 5.814174 5.438407 6.307988 26 H 5.899090 5.551740 5.270128 5.375613 5.859539 27 H 4.747030 4.642021 4.086331 4.491380 5.364863 28 O 6.467204 5.979242 4.697731 4.649122 6.771129 29 H 6.588890 6.172973 4.881347 4.896379 7.018147 30 H 4.976517 4.842829 3.850000 4.250002 5.774879 11 12 13 14 15 11 H 0.000000 12 H 2.478976 0.000000 13 H 4.289434 2.471290 0.000000 14 O 6.105370 4.922200 2.641155 0.000000 15 H 5.960612 4.870392 2.841783 0.964138 0.000000 16 H 5.848850 5.503326 3.752654 2.079127 2.372947 17 C 6.137712 5.757168 4.234883 3.741420 4.497836 18 C 5.834746 5.501962 4.419118 4.692380 5.434542 19 C 6.339623 6.423487 5.685469 5.993874 6.693109 20 C 7.073632 7.432585 6.605548 6.472612 7.130995 21 C 7.326907 7.626701 6.485643 5.818636 6.444684 22 C 6.897340 6.872413 5.416202 4.475941 5.134681 23 H 7.403252 7.340919 5.696849 4.253927 4.843759 24 H 8.099758 8.560695 7.420011 6.530756 7.099233 25 H 7.690234 8.251491 7.604391 7.543561 8.180879 26 H 6.438526 6.558814 6.128997 6.797908 7.488044 27 H 5.527695 4.855895 3.867987 4.654761 5.397168 28 O 7.528954 6.556110 4.324779 2.681918 3.582160 29 H 7.662973 6.526517 4.156009 2.121323 2.975470 30 H 5.974593 4.748819 2.692026 2.559374 3.437127 16 17 18 19 20 16 H 0.000000 17 C 2.792378 0.000000 18 C 3.976684 1.391251 0.000000 19 C 4.988615 2.422722 1.394725 0.000000 20 C 5.095596 2.802624 2.410408 1.387919 0.000000 21 C 4.229787 2.420538 2.774542 2.405225 1.395801 22 C 2.981282 1.399910 2.402373 2.780380 2.414493 23 H 2.627266 2.152139 3.384578 3.863028 3.394157 24 H 4.783826 3.400898 3.858256 3.387150 2.151225 25 H 6.100483 3.886171 3.395174 2.149661 1.083575 26 H 5.938572 3.398521 2.147328 1.083680 2.149992 27 H 4.388469 2.147862 1.084983 2.146322 3.388663 28 O 2.685589 2.398866 3.531851 4.680658 4.964467 29 H 2.690151 3.206947 4.330265 5.550045 5.868016 30 H 3.024874 2.140299 2.586151 3.976367 4.782901 21 22 23 24 25 21 C 0.000000 22 C 1.388124 0.000000 23 H 2.143650 1.082717 0.000000 24 H 1.083731 2.144749 2.466803 0.000000 25 H 2.153781 3.395352 4.287093 2.478126 0.000000 26 H 3.392067 3.864003 4.946644 4.288613 2.483946 27 H 3.859491 3.389161 4.285853 4.943207 4.285413 28 O 4.227644 2.915896 2.731312 4.912240 6.011324 29 H 5.091463 3.734816 3.402331 5.733246 6.925194 30 H 4.555314 3.417710 3.779143 5.514480 5.844988 26 27 28 29 30 26 H 0.000000 27 H 2.461482 0.000000 28 O 5.590180 3.823475 0.000000 29 H 6.439831 4.496766 0.970962 0.000000 30 H 4.639295 2.328846 2.065627 2.395021 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556617 1.493322 -0.466801 2 6 0 0.643977 1.486577 0.493904 3 6 0 1.531078 0.275079 0.320024 4 6 0 2.434556 0.191020 -0.743184 5 6 0 3.219344 -0.944173 -0.913235 6 6 0 3.113251 -2.009969 -0.022248 7 6 0 2.221150 -1.930515 1.041536 8 6 0 1.438530 -0.791556 1.212563 9 1 0 0.746526 -0.737017 2.045923 10 1 0 2.135969 -2.751469 1.743735 11 1 0 3.729126 -2.891792 -0.152827 12 1 0 3.916142 -0.997939 -1.741434 13 1 0 2.521625 1.019229 -1.435444 14 8 0 1.338275 2.714363 0.208302 15 1 0 2.124279 2.775129 0.763342 16 1 0 0.263493 1.512415 1.520908 17 6 0 -1.496513 0.324523 -0.292560 18 6 0 -1.554994 -0.677146 -1.256311 19 6 0 -2.432262 -1.752466 -1.117223 20 6 0 -3.263247 -1.832473 -0.008448 21 6 0 -3.213026 -0.831431 0.962971 22 6 0 -2.339441 0.238056 0.821776 23 1 0 -2.316253 1.017689 1.572715 24 1 0 -3.864362 -0.885887 1.827418 25 1 0 -3.953469 -2.660678 0.100201 26 1 0 -2.461969 -2.520509 -1.881154 27 1 0 -0.910071 -0.625801 -2.127302 28 8 0 -1.293623 2.714749 -0.307254 29 1 0 -0.631062 3.409780 -0.163341 30 1 0 -0.131908 1.470872 -1.477725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7272201 0.4343310 0.3209542 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1051.3634529318 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.48D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001005 -0.002183 -0.001385 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15160512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1183 456. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2221 938. Error on total polarization charges = 0.01523 SCF Done: E(RB3LYP) = -692.576813614 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002303405 0.004667663 -0.002484606 2 6 -0.000303072 -0.000707212 0.003364387 3 6 0.000421986 0.000209960 0.000243492 4 6 -0.000036977 -0.000778052 -0.000800187 5 6 0.000253210 -0.000140289 0.000467907 6 6 -0.000150814 0.000763717 0.000137763 7 6 -0.000838113 -0.000570561 0.000008612 8 6 0.001378968 -0.000751133 0.000979853 9 1 0.000030833 0.000343528 -0.000026647 10 1 0.000066279 0.000099049 0.000037144 11 1 0.000102073 -0.000043500 -0.000188864 12 1 -0.000032841 0.000065386 -0.000009119 13 1 0.000019335 0.000318383 0.000130915 14 8 0.000086401 -0.000435205 -0.001976184 15 1 -0.000283443 -0.001330540 0.000375262 16 1 -0.000348181 -0.000012214 0.000205711 17 6 -0.002405301 -0.000946062 -0.000657299 18 6 0.002763745 -0.000554733 -0.000909040 19 6 0.000295816 0.002204777 0.001091595 20 6 -0.002166429 -0.001183474 0.000355957 21 6 0.001718241 -0.000921819 -0.001175731 22 6 0.000464855 0.002367345 0.000899097 23 1 -0.000493125 0.000155945 -0.000247952 24 1 -0.000153295 0.000019236 0.000149239 25 1 0.000140020 0.000001956 0.000175763 26 1 -0.000064094 -0.000306334 -0.000145497 27 1 -0.000820397 -0.000216536 -0.000211681 28 8 -0.000000033 -0.000625762 0.004225955 29 1 0.001299791 -0.000863803 -0.002511781 30 1 0.001357968 -0.000829717 -0.001504066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667663 RMS 0.001210190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003049583 RMS 0.000717213 Search for a local minimum. Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -6.28D-04 DEPred=-6.31D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D+00 7.5224D-01 Trust test= 9.95D-01 RLast= 2.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00266 0.00551 0.00695 0.01103 Eigenvalues --- 0.01518 0.01772 0.02117 0.02154 0.02164 Eigenvalues --- 0.02172 0.02179 0.02187 0.02191 0.02193 Eigenvalues --- 0.02197 0.02198 0.02199 0.02200 0.02203 Eigenvalues --- 0.02207 0.02238 0.02274 0.04793 0.05261 Eigenvalues --- 0.05623 0.06324 0.08227 0.09484 0.15104 Eigenvalues --- 0.15849 0.15994 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16249 Eigenvalues --- 0.17185 0.18354 0.18920 0.19432 0.21920 Eigenvalues --- 0.21987 0.22003 0.22007 0.22795 0.23318 Eigenvalues --- 0.23733 0.24902 0.25366 0.30210 0.31481 Eigenvalues --- 0.32152 0.34284 0.34594 0.35368 0.35520 Eigenvalues --- 0.35543 0.35550 0.35556 0.35562 0.35575 Eigenvalues --- 0.35580 0.35715 0.35837 0.40126 0.42238 Eigenvalues --- 0.42423 0.42615 0.42801 0.43152 0.46192 Eigenvalues --- 0.46622 0.46709 0.46868 0.46998 0.47037 Eigenvalues --- 0.47124 0.47230 0.54557 0.55666 RFO step: Lambda=-8.21081038D-04 EMin= 1.83559652D-03 Quartic linear search produced a step of 0.05691. Iteration 1 RMS(Cart)= 0.03071803 RMS(Int)= 0.00166167 Iteration 2 RMS(Cart)= 0.00187033 RMS(Int)= 0.00002165 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00002013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90577 0.00305 0.00075 0.01033 0.01108 2.91685 R2 2.85333 -0.00058 0.00013 -0.00412 -0.00399 2.84934 R3 2.71261 -0.00198 -0.00080 -0.01274 -0.01354 2.69907 R4 2.07255 0.00025 -0.00030 -0.00042 -0.00071 2.07183 R5 2.85649 0.00155 0.00011 0.00125 0.00136 2.85785 R6 2.71955 -0.00168 -0.00011 -0.00091 -0.00103 2.71852 R7 2.07024 0.00023 0.00000 -0.00067 -0.00066 2.06958 R8 2.64140 -0.00022 -0.00002 -0.00053 -0.00054 2.64085 R9 2.63405 0.00109 0.00019 0.00279 0.00297 2.63703 R10 2.62765 0.00017 0.00001 0.00055 0.00056 2.62821 R11 2.04644 0.00022 0.00003 0.00017 0.00019 2.04663 R12 2.63279 -0.00039 -0.00002 -0.00085 -0.00087 2.63192 R13 2.04783 0.00004 0.00000 0.00008 0.00008 2.04792 R14 2.62787 0.00043 0.00001 0.00086 0.00087 2.62874 R15 2.04751 0.00001 0.00001 0.00010 0.00011 2.04762 R16 2.63139 -0.00050 -0.00004 -0.00118 -0.00123 2.63016 R17 2.04781 -0.00005 0.00000 -0.00003 -0.00003 2.04778 R18 2.04958 -0.00031 -0.00004 -0.00042 -0.00046 2.04911 R19 1.82196 0.00036 -0.00006 -0.00015 -0.00020 1.82176 R20 2.62908 0.00136 0.00045 0.00504 0.00549 2.63457 R21 2.64545 -0.00172 -0.00041 -0.00596 -0.00636 2.63908 R22 2.63565 -0.00107 -0.00026 -0.00430 -0.00456 2.63109 R23 2.05032 -0.00056 -0.00016 -0.00135 -0.00151 2.04881 R24 2.62279 0.00152 0.00032 0.00493 0.00524 2.62803 R25 2.04786 -0.00005 -0.00001 -0.00014 -0.00015 2.04771 R26 2.63768 -0.00138 -0.00039 -0.00518 -0.00557 2.63211 R27 2.04766 -0.00001 0.00000 0.00004 0.00004 2.04770 R28 2.62318 0.00089 0.00029 0.00420 0.00449 2.62766 R29 2.04795 0.00004 -0.00000 0.00002 0.00002 2.04797 R30 2.04604 0.00034 0.00012 0.00076 0.00088 2.04692 R31 1.83485 -0.00273 0.00005 -0.00057 -0.00053 1.83433 A1 1.99383 -0.00092 -0.00052 -0.00968 -0.01028 1.98356 A2 1.91258 -0.00056 0.00006 -0.00747 -0.00750 1.90508 A3 1.84777 0.00186 -0.00007 0.00373 0.00368 1.85145 A4 1.90312 -0.00014 0.00057 -0.00442 -0.00397 1.89915 A5 1.90877 -0.00066 0.00031 0.00291 0.00323 1.91200 A6 1.89515 0.00054 -0.00038 0.01673 0.01636 1.91151 A7 1.97128 0.00177 0.00048 0.00934 0.00984 1.98112 A8 1.82240 -0.00151 0.00008 -0.00765 -0.00758 1.81482 A9 1.89065 -0.00023 -0.00089 -0.01093 -0.01183 1.87882 A10 1.95823 0.00049 -0.00071 0.00069 0.00000 1.95823 A11 1.90770 -0.00036 -0.00007 0.00387 0.00383 1.91152 A12 1.91079 -0.00025 0.00112 0.00380 0.00486 1.91565 A13 2.11184 -0.00068 -0.00014 -0.00029 -0.00043 2.11141 A14 2.09519 0.00113 0.00036 0.00295 0.00331 2.09849 A15 2.07597 -0.00044 -0.00021 -0.00260 -0.00282 2.07315 A16 2.10242 0.00025 0.00010 0.00120 0.00129 2.10371 A17 2.08543 0.00009 0.00010 0.00106 0.00115 2.08658 A18 2.09533 -0.00035 -0.00020 -0.00227 -0.00248 2.09286 A19 2.09827 0.00002 0.00004 0.00045 0.00049 2.09875 A20 2.09079 -0.00007 -0.00004 -0.00072 -0.00076 2.09003 A21 2.09413 0.00005 0.00000 0.00027 0.00027 2.09440 A22 2.08790 0.00008 -0.00002 -0.00030 -0.00032 2.08758 A23 2.09699 -0.00002 0.00006 0.00070 0.00075 2.09774 A24 2.09826 -0.00005 -0.00004 -0.00037 -0.00041 2.09785 A25 2.09584 -0.00009 -0.00006 -0.00058 -0.00065 2.09519 A26 2.09768 -0.00007 -0.00007 -0.00085 -0.00092 2.09676 A27 2.08965 0.00016 0.00013 0.00144 0.00157 2.09123 A28 2.10592 0.00019 0.00017 0.00190 0.00206 2.10798 A29 2.08965 -0.00026 -0.00023 -0.00277 -0.00299 2.08666 A30 2.08760 0.00007 0.00006 0.00089 0.00095 2.08855 A31 1.91010 -0.00179 -0.00087 -0.00799 -0.00886 1.90124 A32 2.09850 0.00120 0.00063 0.00461 0.00520 2.10370 A33 2.11120 -0.00150 -0.00051 -0.00515 -0.00569 2.10551 A34 2.07331 0.00030 -0.00012 0.00079 0.00065 2.07396 A35 2.10884 -0.00039 0.00000 -0.00125 -0.00124 2.10760 A36 2.09098 -0.00031 -0.00026 -0.00331 -0.00358 2.08740 A37 2.08337 0.00070 0.00026 0.00457 0.00482 2.08818 A38 2.09521 -0.00012 -0.00000 0.00000 -0.00001 2.09520 A39 2.08676 0.00040 0.00024 0.00298 0.00323 2.08998 A40 2.10121 -0.00028 -0.00024 -0.00299 -0.00323 2.09798 A41 2.08645 0.00025 0.00002 0.00073 0.00074 2.08719 A42 2.10081 -0.00020 -0.00007 -0.00169 -0.00175 2.09905 A43 2.09589 -0.00005 0.00005 0.00098 0.00103 2.09693 A44 2.09949 -0.00027 -0.00004 -0.00092 -0.00097 2.09852 A45 2.09148 0.00034 0.00020 0.00304 0.00324 2.09472 A46 2.09218 -0.00007 -0.00015 -0.00209 -0.00224 2.08994 A47 2.10307 0.00023 0.00015 0.00065 0.00080 2.10387 A48 2.08830 -0.00023 0.00029 0.00155 0.00182 2.09012 A49 2.09176 -0.00000 -0.00044 -0.00225 -0.00270 2.08906 A50 1.84960 0.00107 0.00209 0.00458 0.00666 1.85627 D1 1.07175 0.00069 -0.00397 0.00141 -0.00259 1.06916 D2 -3.07916 0.00131 -0.00450 0.00253 -0.00204 -3.08119 D3 -1.04400 0.00016 -0.00358 -0.00188 -0.00545 -1.04945 D4 -3.07031 -0.00058 -0.00354 -0.01695 -0.02047 -3.09078 D5 -0.93803 0.00004 -0.00408 -0.01583 -0.01991 -0.95794 D6 1.09713 -0.00111 -0.00315 -0.02024 -0.02333 1.07380 D7 -1.02962 0.00079 -0.00400 0.00097 -0.00303 -1.03265 D8 1.10266 0.00140 -0.00453 0.00208 -0.00248 1.10018 D9 3.13782 0.00026 -0.00360 -0.00233 -0.00590 3.13193 D10 -1.90141 -0.00064 0.00057 0.04134 0.04192 -1.85948 D11 1.26060 -0.00091 0.00049 0.02679 0.02730 1.28790 D12 2.23551 0.00084 0.00042 0.06124 0.06164 2.29715 D13 -0.88567 0.00057 0.00034 0.04669 0.04702 -0.83865 D14 0.16560 0.00067 0.00036 0.04189 0.04224 0.20784 D15 -2.95558 0.00039 0.00028 0.02734 0.02762 -2.92796 D16 0.66190 0.00186 -0.00237 0.17438 0.17199 0.83389 D17 2.85602 0.00022 -0.00260 0.15405 0.15146 3.00747 D18 -1.34875 -0.00035 -0.00211 0.16474 0.16265 -1.18610 D19 1.35232 -0.00050 -0.00039 -0.01277 -0.01317 1.33915 D20 -1.76825 -0.00071 -0.00079 -0.01603 -0.01683 -1.78509 D21 -0.70183 -0.00011 -0.00035 -0.00982 -0.01016 -0.71199 D22 2.46079 -0.00032 -0.00074 -0.01308 -0.01383 2.44696 D23 -2.82481 0.00013 -0.00125 -0.01778 -0.01902 -2.84383 D24 0.33780 -0.00008 -0.00165 -0.02105 -0.02269 0.31512 D25 -3.11928 -0.00141 -0.00299 -0.08322 -0.08623 3.07767 D26 -0.97846 0.00004 -0.00275 -0.07640 -0.07916 -1.05762 D27 1.14275 -0.00025 -0.00252 -0.06839 -0.07088 1.07187 D28 -3.11100 -0.00034 -0.00073 -0.00817 -0.00889 -3.11989 D29 0.03270 -0.00013 -0.00025 -0.00140 -0.00164 0.03106 D30 0.00980 -0.00011 -0.00033 -0.00488 -0.00520 0.00460 D31 -3.12969 0.00010 0.00015 0.00189 0.00205 -3.12764 D32 3.10814 0.00032 0.00096 0.00985 0.01082 3.11896 D33 -0.02775 0.00017 0.00065 0.00577 0.00643 -0.02133 D34 -0.01286 0.00011 0.00057 0.00663 0.00720 -0.00566 D35 3.13443 -0.00003 0.00026 0.00255 0.00281 3.13724 D36 -0.00147 0.00007 -0.00000 0.00103 0.00103 -0.00043 D37 3.14137 0.00006 0.00004 0.00094 0.00098 -3.14083 D38 3.13801 -0.00015 -0.00049 -0.00577 -0.00624 3.13177 D39 -0.00233 -0.00015 -0.00044 -0.00586 -0.00629 -0.00863 D40 -0.00396 -0.00002 0.00009 0.00111 0.00121 -0.00276 D41 -3.13592 -0.00011 -0.00012 -0.00208 -0.00221 -3.13812 D42 3.13638 -0.00002 0.00005 0.00120 0.00126 3.13764 D43 0.00443 -0.00010 -0.00016 -0.00199 -0.00215 0.00227 D44 0.00094 0.00002 0.00015 0.00063 0.00078 0.00172 D45 -3.13457 -0.00000 -0.00010 -0.00073 -0.00083 -3.13540 D46 3.13288 0.00011 0.00036 0.00383 0.00419 3.13708 D47 -0.00263 0.00008 0.00011 0.00248 0.00259 -0.00004 D48 0.00758 -0.00007 -0.00049 -0.00455 -0.00504 0.00254 D49 -3.13971 0.00007 -0.00018 -0.00048 -0.00066 -3.14036 D50 -3.14007 -0.00004 -0.00024 -0.00321 -0.00345 3.13967 D51 -0.00417 0.00010 0.00007 0.00086 0.00093 -0.00324 D52 -3.12556 -0.00045 -0.00036 -0.01763 -0.01803 3.13959 D53 0.01845 -0.00044 -0.00062 -0.01926 -0.01991 -0.00147 D54 -0.00394 -0.00020 -0.00029 -0.00347 -0.00375 -0.00769 D55 3.14006 -0.00019 -0.00055 -0.00510 -0.00563 3.13444 D56 3.12594 0.00037 -0.00006 0.01298 0.01288 3.13882 D57 -0.00387 0.00046 0.00039 0.01846 0.01883 0.01496 D58 0.00447 0.00009 -0.00015 -0.00140 -0.00155 0.00292 D59 -3.12534 0.00018 0.00030 0.00408 0.00440 -3.12094 D60 0.00203 0.00016 0.00026 0.00406 0.00430 0.00634 D61 3.13995 0.00005 0.00014 0.00158 0.00172 -3.14151 D62 3.14122 0.00015 0.00051 0.00567 0.00617 -3.13579 D63 -0.00404 0.00004 0.00040 0.00319 0.00358 -0.00046 D64 -0.00057 -0.00001 0.00022 0.00025 0.00047 -0.00010 D65 3.13142 0.00003 0.00029 0.00298 0.00328 3.13469 D66 -3.13846 0.00010 0.00033 0.00273 0.00306 -3.13541 D67 -0.00647 0.00014 0.00041 0.00546 0.00586 -0.00061 D68 0.00111 -0.00011 -0.00066 -0.00510 -0.00575 -0.00463 D69 3.13468 -0.00001 -0.00016 -0.00100 -0.00115 3.13353 D70 -3.13090 -0.00015 -0.00073 -0.00780 -0.00853 -3.13944 D71 0.00266 -0.00005 -0.00024 -0.00370 -0.00394 -0.00128 D72 -0.00310 0.00007 0.00063 0.00570 0.00632 0.00322 D73 3.12669 -0.00003 0.00017 0.00023 0.00040 3.12709 D74 -3.13666 -0.00004 0.00013 0.00157 0.00171 -3.13496 D75 -0.00687 -0.00013 -0.00033 -0.00389 -0.00421 -0.01109 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.133200 0.001800 NO RMS Displacement 0.030642 0.001200 NO Predicted change in Energy=-4.591446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138858 -0.018708 -0.017065 2 6 0 0.026625 -0.107598 1.519813 3 6 0 1.364946 -0.097782 2.223999 4 6 0 2.086822 1.088584 2.380148 5 6 0 3.328566 1.082889 3.006513 6 6 0 3.866830 -0.108602 3.486487 7 6 0 3.153548 -1.293717 3.338821 8 6 0 1.910502 -1.285535 2.712776 9 1 0 1.359290 -2.212733 2.601995 10 1 0 3.561698 -2.224720 3.714206 11 1 0 4.832895 -0.111458 3.977201 12 1 0 3.877145 2.010402 3.121449 13 1 0 1.669325 2.019632 2.017103 14 8 0 -0.782976 1.027136 1.875398 15 1 0 -0.947684 1.008581 2.825074 16 1 0 -0.506931 -1.033154 1.760784 17 6 0 0.888744 -1.170911 -0.636404 18 6 0 2.179570 -0.991487 -1.131628 19 6 0 2.877155 -2.052732 -1.702297 20 6 0 2.285082 -3.307995 -1.790564 21 6 0 0.992992 -3.494601 -1.305050 22 6 0 0.300903 -2.434205 -0.730540 23 1 0 -0.708506 -2.585795 -0.368052 24 1 0 0.522065 -4.468017 -1.377048 25 1 0 2.822311 -4.134891 -2.239798 26 1 0 3.879703 -1.894925 -2.082012 27 1 0 2.645374 -0.014342 -1.071040 28 8 0 -1.172579 0.033368 -0.580467 29 1 0 -1.661432 0.701588 -0.073781 30 1 0 0.666277 0.918736 -0.229321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543532 0.000000 3 C 2.555760 1.512309 0.000000 4 C 3.281354 2.532871 1.397480 0.000000 5 C 4.530979 3.811870 2.421180 1.390789 0.000000 6 C 5.116711 4.314509 2.802395 2.413642 1.392751 7 C 4.687853 3.807009 2.423259 2.780704 2.406099 8 C 3.492220 2.521842 1.395454 2.403783 2.776081 9 H 3.628040 2.716378 2.148472 3.387803 3.860415 10 H 5.523106 4.668437 3.401515 3.864317 3.390495 11 H 6.164150 5.398056 3.885946 3.395821 2.152140 12 H 5.286052 4.677357 3.400147 2.145818 1.083711 13 H 3.261134 2.733288 2.149161 1.083031 2.146975 14 O 2.350528 1.438581 2.449598 2.914496 4.264658 15 H 3.211486 1.974547 2.633170 3.067993 4.280742 16 H 2.146366 1.095172 2.143225 3.407776 4.554176 17 C 1.507807 2.554047 3.091971 3.954781 4.929827 18 C 2.520527 3.527970 3.566869 4.082630 4.769428 19 C 3.804672 4.721341 4.639441 5.211415 5.675279 20 C 4.309407 5.128525 5.221957 6.063337 6.586401 21 C 3.803982 4.515031 4.912323 5.981867 6.708047 22 C 2.523873 3.248449 3.914124 5.027517 5.958378 23 H 2.726015 3.200924 4.148270 5.372850 6.414428 24 H 4.668272 5.258377 5.725116 6.887728 7.609509 25 H 5.392998 6.178157 6.192548 7.012099 7.416556 26 H 4.666703 5.569012 5.300515 5.659207 5.921505 27 H 2.719100 3.684979 3.536063 3.665942 4.277512 28 O 1.428287 2.422631 3.784345 4.527960 5.850490 29 H 1.939868 2.458427 3.883008 4.496770 5.876537 30 H 1.096368 2.126496 2.745947 2.975925 4.193490 6 7 8 9 10 6 C 0.000000 7 C 1.391069 0.000000 8 C 2.410606 1.391820 0.000000 9 H 3.390789 2.146361 1.084344 0.000000 10 H 2.150096 1.083636 2.147412 2.467338 0.000000 11 H 1.083554 2.150691 3.393761 4.286313 2.480118 12 H 2.150241 3.389401 3.859780 4.944117 4.288020 13 H 3.393744 3.863694 3.386186 4.283822 4.947298 14 O 5.050367 4.798352 3.647529 3.951455 5.729919 15 H 4.986493 4.731238 3.666716 3.968470 5.619548 16 H 4.791935 3.994647 2.610358 2.362589 4.667915 17 C 5.195742 4.576771 3.503447 3.434245 5.213733 18 C 4.995330 4.585290 3.865011 4.013009 5.187798 19 C 5.628728 5.105425 4.584309 4.566886 5.462297 20 C 6.370660 5.578722 4.950831 4.620743 5.753758 21 C 6.533205 5.574713 4.675973 4.128239 5.779601 22 C 5.992294 5.098823 3.970728 3.503573 5.516561 23 H 6.475157 5.506890 4.247515 3.638150 5.918602 24 H 7.337979 6.264208 5.364943 4.649735 6.339765 25 H 7.077596 6.269208 5.786036 5.410922 6.296476 26 H 5.848016 5.502197 5.219110 5.328546 5.814296 27 H 4.719311 4.619731 4.058724 4.469689 5.350140 28 O 6.477339 5.986430 4.700037 4.645793 6.779127 29 H 6.625225 6.229858 4.946946 4.977731 7.084717 30 H 5.010608 4.879867 3.881088 4.278167 5.815168 11 12 13 14 15 11 H 0.000000 12 H 2.479528 0.000000 13 H 4.288555 2.468631 0.000000 14 O 6.103440 4.923026 2.649322 0.000000 15 H 5.999748 4.936645 2.919550 0.964032 0.000000 16 H 5.854552 5.507701 3.757830 2.081858 2.344282 17 C 6.161504 5.759579 4.222555 3.732989 4.483802 18 C 5.823635 5.475560 4.386535 4.679073 5.425447 19 C 6.312699 6.385731 5.645966 5.973445 6.670691 20 C 7.069393 7.412684 6.577316 6.453341 7.098430 21 C 7.354774 7.630025 6.473089 5.806497 6.411145 22 C 6.935196 6.883448 5.409139 4.466160 5.104325 23 H 7.463960 7.370878 5.705524 4.253456 4.813813 24 H 8.138234 8.571053 7.411212 6.517534 7.057699 25 H 7.673431 8.223154 7.571574 7.521931 8.143776 26 H 6.387753 6.505966 6.083771 6.777913 7.470843 27 H 5.502674 4.815996 3.824441 4.638939 5.397790 28 O 7.540493 6.566016 4.332324 2.677805 3.549553 29 H 7.697259 6.526740 4.147647 2.162630 3.001173 30 H 6.009729 4.767502 2.695273 2.557719 3.455758 16 17 18 19 20 16 H 0.000000 17 C 2.777300 0.000000 18 C 3.947793 1.394157 0.000000 19 C 4.948182 2.422296 1.392311 0.000000 20 C 5.057896 2.801602 2.410713 1.390693 0.000000 21 C 4.208066 2.420225 2.775540 2.405590 1.392854 22 C 2.970224 1.396542 2.402436 2.779732 2.413323 23 H 2.642588 2.150608 3.386126 3.862814 3.392149 24 H 4.764778 3.399105 3.859251 3.389077 2.150553 25 H 6.058818 3.885194 3.394429 2.151117 1.083597 26 H 5.895107 3.399973 2.147064 1.083600 2.150471 27 H 4.358237 2.147629 1.084184 2.146448 3.390527 28 O 2.657444 2.387984 3.548382 4.691552 4.958272 29 H 2.776298 3.213440 4.328838 5.553118 5.882097 30 H 3.024368 2.140521 2.598685 3.985883 4.787824 21 22 23 24 25 21 C 0.000000 22 C 1.390499 0.000000 23 H 2.144524 1.083181 0.000000 24 H 1.083741 2.145525 2.464779 0.000000 25 H 2.151775 3.395245 4.286000 2.479202 0.000000 26 H 3.390537 3.863304 4.946375 4.288533 2.482020 27 H 3.859706 3.386477 4.284282 4.943411 4.286750 28 O 4.202533 2.877948 2.668426 4.875329 6.007238 29 H 5.115661 3.757032 3.435339 5.761162 6.941693 30 H 4.554281 3.409828 3.767095 5.509554 5.850610 26 27 28 29 30 26 H 0.000000 27 H 2.466217 0.000000 28 O 5.612353 3.849637 0.000000 29 H 6.440423 4.478355 0.970683 0.000000 30 H 4.655670 2.344345 2.070886 2.342984 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584201 1.498390 -0.477479 2 6 0 0.618561 1.487611 0.489856 3 6 0 1.520496 0.285973 0.317635 4 6 0 2.421352 0.209689 -0.748004 5 6 0 3.228294 -0.911102 -0.912222 6 6 0 3.147063 -1.971921 -0.013435 7 6 0 2.255885 -1.902960 1.052454 8 6 0 1.450167 -0.779856 1.215608 9 1 0 0.758474 -0.732117 2.049324 10 1 0 2.189790 -2.720949 1.760121 11 1 0 3.778482 -2.843284 -0.140426 12 1 0 3.922976 -0.956560 -1.742752 13 1 0 2.495514 1.035372 -1.444929 14 8 0 1.300210 2.723301 0.210682 15 1 0 2.039588 2.817712 0.822045 16 1 0 0.223456 1.505274 1.511121 17 6 0 -1.507364 0.318348 -0.307908 18 6 0 -1.524790 -0.708514 -1.250735 19 6 0 -2.373645 -1.801449 -1.097548 20 6 0 -3.222842 -1.874935 0.001311 21 6 0 -3.217408 -0.849957 0.944410 22 6 0 -2.364515 0.237579 0.791683 23 1 0 -2.377153 1.036281 1.523254 24 1 0 -3.881636 -0.896430 1.799476 25 1 0 -3.889525 -2.720779 0.120747 26 1 0 -2.373736 -2.590415 -1.840328 27 1 0 -0.869328 -0.655269 -2.112704 28 8 0 -1.331696 2.699726 -0.282423 29 1 0 -0.686647 3.425051 -0.276056 30 1 0 -0.160690 1.490523 -1.488715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7274747 0.4354717 0.3209949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1051.6585843102 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.46D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 0.001689 0.001141 -0.006552 Ang= 0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15228027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1400 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2253 40. Error on total polarization charges = 0.01502 SCF Done: E(RB3LYP) = -692.577189657 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173448 0.002391006 0.001494015 2 6 -0.000089315 0.000149254 0.000191429 3 6 0.000820241 -0.000257045 0.000259495 4 6 -0.000134416 -0.000253224 -0.000282326 5 6 0.000180743 0.000003196 0.000165026 6 6 -0.000056686 0.000321498 0.000031347 7 6 -0.000280666 -0.000145114 -0.000139394 8 6 -0.000109648 -0.000092021 0.000515776 9 1 0.000007984 0.000048903 0.000061200 10 1 -0.000040225 0.000016294 -0.000031711 11 1 0.000004339 0.000029182 -0.000061725 12 1 -0.000015550 0.000040208 0.000016957 13 1 -0.000087628 0.000167201 0.000014919 14 8 0.000406524 -0.000975630 -0.000264837 15 1 -0.000441589 -0.000306051 0.000462339 16 1 -0.000388007 0.000150910 0.000772420 17 6 0.000019226 -0.000472169 -0.000938270 18 6 0.000238764 -0.000073359 0.000107199 19 6 0.000078198 0.000243385 0.000247883 20 6 -0.000227093 -0.000112946 -0.000025880 21 6 0.000137111 -0.000125875 0.000118099 22 6 -0.000223346 -0.000483499 -0.000263774 23 1 -0.000024788 0.000371611 -0.000066435 24 1 0.000016696 -0.000037807 0.000028460 25 1 0.000074156 0.000047557 0.000001197 26 1 -0.000009900 -0.000069911 -0.000048743 27 1 -0.000145958 0.000044917 -0.000116146 28 8 -0.001634661 0.002394455 0.000719275 29 1 0.001254059 -0.002705635 -0.001108390 30 1 0.000844885 -0.000309293 -0.001859404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705635 RMS 0.000644454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003070796 RMS 0.000401738 Search for a local minimum. Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -3.76D-04 DEPred=-4.59D-04 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D+00 1.0199D+00 Trust test= 8.19D-01 RLast= 3.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00485 0.00496 0.00728 0.00926 Eigenvalues --- 0.01508 0.01772 0.02118 0.02150 0.02157 Eigenvalues --- 0.02171 0.02180 0.02184 0.02191 0.02194 Eigenvalues --- 0.02197 0.02199 0.02200 0.02200 0.02203 Eigenvalues --- 0.02207 0.02236 0.02273 0.04809 0.05292 Eigenvalues --- 0.05697 0.06336 0.08217 0.09320 0.14740 Eigenvalues --- 0.15774 0.15994 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16016 0.16173 Eigenvalues --- 0.17006 0.18029 0.18974 0.19161 0.21906 Eigenvalues --- 0.21995 0.22002 0.22018 0.22633 0.23224 Eigenvalues --- 0.23631 0.24141 0.25297 0.29531 0.30620 Eigenvalues --- 0.31617 0.34245 0.34688 0.35364 0.35435 Eigenvalues --- 0.35537 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35579 0.35711 0.35770 0.40743 0.41979 Eigenvalues --- 0.42420 0.42629 0.42740 0.43107 0.45764 Eigenvalues --- 0.46469 0.46685 0.46829 0.46928 0.47024 Eigenvalues --- 0.47126 0.47138 0.54538 0.55269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-3.50728830D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80981 0.19019 Iteration 1 RMS(Cart)= 0.03345392 RMS(Int)= 0.00062648 Iteration 2 RMS(Cart)= 0.00073898 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91685 0.00178 -0.00211 0.01116 0.00906 2.92591 R2 2.84934 0.00086 0.00076 0.00215 0.00291 2.85225 R3 2.69907 0.00049 0.00257 -0.00856 -0.00599 2.69308 R4 2.07183 0.00050 0.00014 -0.00046 -0.00032 2.07151 R5 2.85785 0.00052 -0.00026 0.00150 0.00125 2.85910 R6 2.71852 -0.00094 0.00020 -0.00239 -0.00220 2.71632 R7 2.06958 0.00023 0.00013 0.00071 0.00084 2.07042 R8 2.64085 -0.00012 0.00010 -0.00044 -0.00033 2.64052 R9 2.63703 -0.00003 -0.00057 0.00120 0.00064 2.63767 R10 2.62821 0.00002 -0.00011 0.00023 0.00012 2.62833 R11 2.04663 0.00017 -0.00004 0.00041 0.00037 2.04701 R12 2.63192 -0.00017 0.00017 -0.00063 -0.00047 2.63145 R13 2.04792 0.00003 -0.00002 0.00009 0.00007 2.04799 R14 2.62874 0.00031 -0.00017 0.00097 0.00081 2.62955 R15 2.04762 -0.00002 -0.00002 0.00001 -0.00001 2.04761 R16 2.63016 -0.00021 0.00023 -0.00103 -0.00080 2.62936 R17 2.04778 -0.00004 0.00001 -0.00011 -0.00010 2.04767 R18 2.04911 -0.00005 0.00009 -0.00012 -0.00003 2.04908 R19 1.82176 0.00054 0.00004 0.00089 0.00093 1.82268 R20 2.63457 -0.00004 -0.00104 0.00333 0.00229 2.63687 R21 2.63908 0.00022 0.00121 -0.00379 -0.00258 2.63650 R22 2.63109 -0.00010 0.00087 -0.00341 -0.00254 2.62855 R23 2.04881 -0.00003 0.00029 -0.00053 -0.00024 2.04857 R24 2.62803 0.00021 -0.00100 0.00376 0.00276 2.63079 R25 2.04771 -0.00000 0.00003 -0.00007 -0.00004 2.04766 R26 2.63211 -0.00001 0.00106 -0.00368 -0.00262 2.62949 R27 2.04770 -0.00000 -0.00001 0.00004 0.00004 2.04774 R28 2.62766 0.00004 -0.00085 0.00331 0.00246 2.63012 R29 2.04797 0.00003 -0.00000 0.00004 0.00003 2.04801 R30 2.04692 -0.00005 -0.00017 0.00040 0.00023 2.04715 R31 1.83433 -0.00307 0.00010 -0.00558 -0.00548 1.82885 A1 1.98356 0.00000 0.00195 -0.01223 -0.01026 1.97330 A2 1.90508 -0.00015 0.00143 0.00276 0.00418 1.90927 A3 1.85145 0.00115 -0.00070 0.01174 0.01101 1.86247 A4 1.89915 -0.00032 0.00076 0.00085 0.00164 1.90079 A5 1.91200 -0.00068 -0.00061 -0.00410 -0.00469 1.90731 A6 1.91151 0.00003 -0.00311 0.00149 -0.00166 1.90985 A7 1.98112 0.00061 -0.00187 0.00602 0.00414 1.98526 A8 1.81482 -0.00005 0.00144 0.00667 0.00811 1.82293 A9 1.87882 0.00026 0.00225 -0.00544 -0.00317 1.87565 A10 1.95823 -0.00014 -0.00000 -0.00247 -0.00251 1.95572 A11 1.91152 -0.00018 -0.00073 -0.00200 -0.00274 1.90878 A12 1.91565 -0.00050 -0.00092 -0.00279 -0.00370 1.91195 A13 2.11141 -0.00058 0.00008 -0.00217 -0.00210 2.10931 A14 2.09849 0.00040 -0.00063 0.00314 0.00249 2.10099 A15 2.07315 0.00018 0.00054 -0.00082 -0.00029 2.07286 A16 2.10371 0.00004 -0.00025 0.00067 0.00043 2.10414 A17 2.08658 -0.00000 -0.00022 0.00103 0.00081 2.08739 A18 2.09286 -0.00004 0.00047 -0.00174 -0.00127 2.09158 A19 2.09875 -0.00015 -0.00009 -0.00022 -0.00031 2.09844 A20 2.09003 0.00005 0.00014 -0.00035 -0.00021 2.08982 A21 2.09440 0.00010 -0.00005 0.00057 0.00052 2.09492 A22 2.08758 0.00006 0.00006 0.00007 0.00013 2.08771 A23 2.09774 -0.00007 -0.00014 0.00020 0.00006 2.09780 A24 2.09785 0.00001 0.00008 -0.00027 -0.00019 2.09766 A25 2.09519 0.00005 0.00012 -0.00017 -0.00005 2.09514 A26 2.09676 0.00001 0.00018 -0.00043 -0.00026 2.09650 A27 2.09123 -0.00006 -0.00030 0.00060 0.00030 2.09153 A28 2.10798 -0.00018 -0.00039 0.00046 0.00007 2.10805 A29 2.08666 0.00010 0.00057 -0.00154 -0.00097 2.08569 A30 2.08855 0.00008 -0.00018 0.00108 0.00090 2.08945 A31 1.90124 -0.00010 0.00168 -0.00567 -0.00399 1.89726 A32 2.10370 0.00010 -0.00099 0.00231 0.00132 2.10501 A33 2.10551 -0.00019 0.00108 -0.00253 -0.00146 2.10405 A34 2.07396 0.00009 -0.00012 0.00028 0.00015 2.07411 A35 2.10760 -0.00010 0.00024 -0.00081 -0.00057 2.10703 A36 2.08740 -0.00004 0.00068 -0.00283 -0.00215 2.08526 A37 2.08818 0.00014 -0.00092 0.00363 0.00272 2.09090 A38 2.09520 0.00004 0.00000 0.00024 0.00024 2.09545 A39 2.08998 0.00006 -0.00061 0.00255 0.00194 2.09192 A40 2.09798 -0.00010 0.00061 -0.00280 -0.00218 2.09580 A41 2.08719 0.00010 -0.00014 0.00054 0.00040 2.08758 A42 2.09905 -0.00014 0.00033 -0.00199 -0.00166 2.09739 A43 2.09693 0.00004 -0.00020 0.00147 0.00127 2.09820 A44 2.09852 -0.00015 0.00018 -0.00110 -0.00091 2.09761 A45 2.09472 0.00006 -0.00062 0.00243 0.00182 2.09654 A46 2.08994 0.00009 0.00043 -0.00134 -0.00091 2.08903 A47 2.10387 0.00002 -0.00015 0.00082 0.00067 2.10454 A48 2.09012 -0.00036 -0.00035 0.00049 0.00015 2.09027 A49 2.08906 0.00034 0.00051 -0.00133 -0.00082 2.08824 A50 1.85627 0.00010 -0.00127 0.01035 0.00908 1.86535 D1 1.06916 0.00038 0.00049 0.01244 0.01291 1.08207 D2 -3.08119 0.00052 0.00039 0.01730 0.01770 -3.06350 D3 -1.04945 0.00004 0.00104 0.01495 0.01597 -1.03347 D4 -3.09078 -0.00014 0.00389 0.00725 0.01110 -3.07967 D5 -0.95794 0.00000 0.00379 0.01210 0.01589 -0.94206 D6 1.07380 -0.00048 0.00444 0.00976 0.01416 1.08797 D7 -1.03265 0.00045 0.00058 0.01682 0.01741 -1.01524 D8 1.10018 0.00059 0.00047 0.02168 0.02220 1.12238 D9 3.13193 0.00011 0.00112 0.01933 0.02047 -3.13079 D10 -1.85948 -0.00032 -0.00797 0.04175 0.03376 -1.82573 D11 1.28790 -0.00042 -0.00519 0.02966 0.02445 1.31235 D12 2.29715 0.00011 -0.01172 0.04582 0.03410 2.33125 D13 -0.83865 -0.00000 -0.00894 0.03374 0.02479 -0.81386 D14 0.20784 0.00067 -0.00803 0.04594 0.03792 0.24576 D15 -2.92796 0.00056 -0.00525 0.03385 0.02861 -2.89935 D16 0.83389 0.00006 -0.03271 -0.04689 -0.07961 0.75428 D17 3.00747 -0.00025 -0.02881 -0.05975 -0.08856 2.91891 D18 -1.18610 -0.00126 -0.03094 -0.06334 -0.09426 -1.28036 D19 1.33915 -0.00023 0.00250 -0.02859 -0.02609 1.31307 D20 -1.78509 -0.00041 0.00320 -0.03920 -0.03600 -1.82108 D21 -0.71199 -0.00048 0.00193 -0.03958 -0.03764 -0.74963 D22 2.44696 -0.00066 0.00263 -0.05019 -0.04755 2.39941 D23 -2.84383 0.00038 0.00362 -0.03295 -0.02934 -2.87317 D24 0.31512 0.00020 0.00431 -0.04356 -0.03925 0.27586 D25 3.07767 -0.00046 0.01640 -0.05953 -0.04312 3.03455 D26 -1.05762 0.00017 0.01506 -0.04926 -0.03421 -1.09183 D27 1.07187 -0.00051 0.01348 -0.05545 -0.04197 1.02990 D28 -3.11989 -0.00014 0.00169 -0.01061 -0.00891 -3.12880 D29 0.03106 -0.00007 0.00031 -0.00579 -0.00546 0.02559 D30 0.00460 0.00004 0.00099 -0.00012 0.00087 0.00547 D31 -3.12764 0.00011 -0.00039 0.00471 0.00432 -3.12332 D32 3.11896 0.00010 -0.00206 0.01044 0.00840 3.12735 D33 -0.02133 0.00009 -0.00122 0.00920 0.00799 -0.01334 D34 -0.00566 -0.00007 -0.00137 0.00008 -0.00129 -0.00695 D35 3.13724 -0.00008 -0.00054 -0.00116 -0.00170 3.13555 D36 -0.00043 0.00001 -0.00020 0.00010 -0.00010 -0.00053 D37 -3.14083 0.00002 -0.00019 0.00010 -0.00009 -3.14092 D38 3.13177 -0.00005 0.00119 -0.00473 -0.00354 3.12823 D39 -0.00863 -0.00005 0.00120 -0.00473 -0.00353 -0.01216 D40 -0.00276 -0.00003 -0.00023 -0.00005 -0.00028 -0.00304 D41 -3.13812 -0.00003 0.00042 -0.00161 -0.00119 -3.13931 D42 3.13764 -0.00004 -0.00024 -0.00005 -0.00029 3.13735 D43 0.00227 -0.00004 0.00041 -0.00161 -0.00120 0.00108 D44 0.00172 -0.00000 -0.00015 0.00001 -0.00014 0.00158 D45 -3.13540 0.00002 0.00016 0.00055 0.00071 -3.13469 D46 3.13708 -0.00000 -0.00080 0.00157 0.00077 3.13785 D47 -0.00004 0.00003 -0.00049 0.00211 0.00162 0.00159 D48 0.00254 0.00005 0.00096 -0.00003 0.00094 0.00348 D49 -3.14036 0.00007 0.00013 0.00121 0.00134 -3.13902 D50 3.13967 0.00003 0.00066 -0.00057 0.00009 3.13976 D51 -0.00324 0.00004 -0.00018 0.00067 0.00049 -0.00274 D52 3.13959 -0.00019 0.00343 -0.01529 -0.01186 3.12772 D53 -0.00147 -0.00019 0.00379 -0.01709 -0.01331 -0.01477 D54 -0.00769 -0.00009 0.00071 -0.00343 -0.00272 -0.01041 D55 3.13444 -0.00009 0.00107 -0.00523 -0.00416 3.13028 D56 3.13882 0.00022 -0.00245 0.01428 0.01183 -3.13254 D57 0.01496 0.00017 -0.00358 0.01557 0.01199 0.02694 D58 0.00292 0.00012 0.00030 0.00238 0.00268 0.00560 D59 -3.12094 0.00006 -0.00084 0.00368 0.00284 -3.11810 D60 0.00634 0.00003 -0.00082 0.00179 0.00097 0.00731 D61 -3.14151 0.00000 -0.00033 0.00061 0.00028 -3.14123 D62 -3.13579 0.00002 -0.00117 0.00359 0.00242 -3.13338 D63 -0.00046 0.00000 -0.00068 0.00241 0.00173 0.00127 D64 -0.00010 0.00001 -0.00009 0.00094 0.00085 0.00075 D65 3.13469 0.00001 -0.00062 0.00261 0.00199 3.13668 D66 -3.13541 0.00003 -0.00058 0.00211 0.00153 -3.13388 D67 -0.00061 0.00003 -0.00111 0.00378 0.00266 0.00205 D68 -0.00463 0.00001 0.00109 -0.00198 -0.00089 -0.00552 D69 3.13353 -0.00000 0.00022 -0.00108 -0.00086 3.13267 D70 -3.13944 0.00002 0.00162 -0.00363 -0.00201 -3.14145 D71 -0.00128 -0.00000 0.00075 -0.00274 -0.00199 -0.00326 D72 0.00322 -0.00008 -0.00120 0.00030 -0.00090 0.00232 D73 3.12709 -0.00003 -0.00008 -0.00097 -0.00105 3.12604 D74 -3.13496 -0.00006 -0.00032 -0.00060 -0.00093 -3.13588 D75 -0.01109 -0.00002 0.00080 -0.00188 -0.00108 -0.01216 Item Value Threshold Converged? Maximum Force 0.003071 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.136008 0.001800 NO RMS Displacement 0.033495 0.001200 NO Predicted change in Energy=-1.834549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137872 -0.008544 -0.024653 2 6 0 0.037084 -0.115664 1.516669 3 6 0 1.377871 -0.100031 2.217467 4 6 0 2.100245 1.088006 2.356031 5 6 0 3.339216 1.092641 2.988013 6 6 0 3.873964 -0.090466 3.491374 7 6 0 3.159891 -1.277722 3.361813 8 6 0 1.919853 -1.279468 2.730713 9 1 0 1.366864 -2.207244 2.634781 10 1 0 3.565383 -2.201949 3.756184 11 1 0 4.838281 -0.085808 3.985491 12 1 0 3.887835 2.021822 3.088749 13 1 0 1.684644 2.014093 1.977846 14 8 0 -0.785599 0.998787 1.900545 15 1 0 -0.969417 0.936608 2.845345 16 1 0 -0.482833 -1.051919 1.747948 17 6 0 0.882987 -1.162575 -0.650067 18 6 0 2.189077 -0.997789 -1.112701 19 6 0 2.883801 -2.063866 -1.674510 20 6 0 2.274719 -3.310496 -1.788643 21 6 0 0.969179 -3.481594 -1.338675 22 6 0 0.278835 -2.414250 -0.771835 23 1 0 -0.742202 -2.553364 -0.437647 24 1 0 0.484098 -4.446323 -1.431019 25 1 0 2.812660 -4.141094 -2.230175 26 1 0 3.897647 -1.920259 -2.028956 27 1 0 2.664752 -0.026945 -1.032878 28 8 0 -1.172574 0.051122 -0.581551 29 1 0 -1.686119 0.655849 -0.027311 30 1 0 0.669105 0.925454 -0.241649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548324 0.000000 3 C 2.563800 1.512968 0.000000 4 C 3.274292 2.531795 1.397304 0.000000 5 C 4.531818 3.811684 2.421381 1.390853 0.000000 6 C 5.131037 4.315292 2.802394 2.413271 1.392504 7 C 4.712914 3.808787 2.423237 2.780488 2.406346 8 C 3.518913 2.524513 1.395793 2.403718 2.776274 9 H 3.662963 2.719044 2.148166 3.387363 3.860594 10 H 5.554601 4.670858 3.401605 3.864047 3.390510 11 H 6.179083 5.398840 3.885943 3.395559 2.151952 12 H 5.279951 4.676384 3.400194 2.145779 1.083747 13 H 3.239378 2.731850 2.149663 1.083229 2.146420 14 O 2.360912 1.437417 2.447130 2.922931 4.266790 15 H 3.218120 1.971218 2.641707 3.112102 4.313818 16 H 2.148493 1.095617 2.142138 3.409008 4.554663 17 C 1.509346 2.550749 3.097848 3.947589 4.935047 18 C 2.523865 3.510385 3.543168 4.048522 4.744320 19 C 3.806113 4.699246 4.612153 5.176245 5.648899 20 C 4.310529 5.112637 5.211558 6.046121 6.583101 21 C 3.805233 4.511239 4.924240 5.984263 6.727624 22 C 2.523009 3.252567 3.936930 5.036554 5.983367 23 H 2.724189 3.220097 4.190845 5.398492 6.456507 24 H 4.668149 5.257689 5.744609 6.898005 7.639350 25 H 5.394143 6.160094 6.178214 6.991731 7.409368 26 H 4.669881 5.543642 5.262567 5.613236 5.878723 27 H 2.720657 3.662335 3.496591 3.611992 4.227994 28 O 1.425119 2.427677 3.789738 4.518391 5.846606 29 H 1.941229 2.438961 3.872779 4.494845 5.876815 30 H 1.096196 2.138938 2.757031 2.970274 4.193825 6 7 8 9 10 6 C 0.000000 7 C 1.391496 0.000000 8 C 2.410577 1.391396 0.000000 9 H 3.391173 2.146517 1.084329 0.000000 10 H 2.150281 1.083582 2.147168 2.468007 0.000000 11 H 1.083550 2.150959 3.393599 4.286682 2.480102 12 H 2.150362 3.389905 3.860008 4.944329 4.288320 13 H 3.393089 3.863646 3.386691 4.283951 4.947189 14 O 5.042691 4.783794 3.633056 3.930755 5.711318 15 H 4.993053 4.713935 3.643079 3.922545 5.589686 16 H 4.790157 3.990612 2.605860 2.354278 4.663007 17 C 5.219856 4.614405 3.538139 3.480761 5.262186 18 C 4.985939 4.587168 3.863114 4.022740 5.200986 19 C 5.617925 5.104781 4.577167 4.570738 5.475039 20 C 6.387860 5.607396 4.967452 4.648445 5.799982 21 C 6.577758 5.634790 4.723670 4.191715 5.859638 22 C 6.041513 5.165193 4.030944 3.582135 5.599056 23 H 6.543093 5.593701 4.329879 3.742696 6.022209 24 H 7.395582 6.338070 5.423133 4.724773 6.437282 25 H 7.090140 6.292042 5.796241 5.431197 6.337458 26 H 5.815732 5.478825 5.193912 5.313912 5.801516 27 H 4.683490 4.595966 4.035877 4.459814 5.336374 28 O 6.486625 6.007179 4.722782 4.679077 6.807387 29 H 6.622133 6.221629 4.935097 4.960317 7.075317 30 H 5.023810 4.903359 3.906531 4.309816 5.843949 11 12 13 14 15 11 H 0.000000 12 H 2.479838 0.000000 13 H 4.287849 2.467431 0.000000 14 O 6.095193 4.929444 2.671876 0.000000 15 H 6.006216 4.982955 2.992920 0.964522 0.000000 16 H 5.852710 5.508935 3.761813 2.078545 2.322776 17 C 6.188068 5.757451 4.199976 3.736480 4.478379 18 C 5.817349 5.445733 4.344809 4.681310 5.420711 19 C 6.306213 6.355279 5.604233 5.968698 6.654264 20 C 7.093031 7.404371 6.548731 6.445586 7.073625 21 C 7.405947 7.642527 6.458620 5.800483 6.386289 22 C 6.988730 6.899835 5.398821 4.463570 5.086293 23 H 7.536231 7.403043 5.708402 4.252858 4.796830 24 H 8.204363 8.593639 7.402611 6.508508 7.026802 25 H 7.693048 8.211485 7.540967 7.511903 8.114683 26 H 6.357954 6.459954 6.035807 6.774555 7.457132 27 H 5.469161 4.762477 3.767082 4.643492 5.401503 28 O 7.550298 6.554578 4.308998 2.684887 3.545275 29 H 7.695481 6.530289 4.150605 2.155265 2.973994 30 H 6.022740 4.759601 2.672567 2.590470 3.494912 16 17 18 19 20 16 H 0.000000 17 C 2.761917 0.000000 18 C 3.914759 1.395369 0.000000 19 C 4.906269 2.421789 1.390967 0.000000 20 C 5.021229 2.801221 2.410985 1.392154 0.000000 21 C 4.187947 2.420632 2.776419 2.405933 1.391467 22 C 2.964016 1.395177 2.402411 2.779107 2.412615 23 H 2.664289 2.149571 3.386430 3.862296 3.391202 24 H 4.750028 3.398823 3.860138 3.390274 2.150423 25 H 6.019031 3.884837 3.393814 2.151442 1.083616 26 H 5.848728 3.400529 2.147018 1.083577 2.150443 27 H 4.323292 2.147297 1.084056 2.146793 3.391905 28 O 2.668147 2.388113 3.561324 4.703393 4.964008 29 H 2.741516 3.208550 4.350831 5.567250 5.875579 30 H 3.032401 2.138320 2.601521 3.986728 4.786905 21 22 23 24 25 21 C 0.000000 22 C 1.391799 0.000000 23 H 2.145294 1.083305 0.000000 24 H 1.083759 2.146154 2.464527 0.000000 25 H 2.151310 3.395440 4.286150 2.480728 0.000000 26 H 3.389716 3.862665 4.945835 4.288454 2.479878 27 H 3.860450 3.385258 4.283040 4.944155 4.287379 28 O 4.200051 2.867204 2.643724 4.867563 6.014543 29 H 5.088096 3.720332 3.370223 5.719475 6.935581 30 H 4.551437 3.403973 3.759305 5.504981 5.849699 26 27 28 29 30 26 H 0.000000 27 H 2.469178 0.000000 28 O 5.629251 3.864565 0.000000 29 H 6.466944 4.517461 0.967784 0.000000 30 H 4.660047 2.348556 2.066825 2.380274 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602522 1.494831 -0.494271 2 6 0 0.596815 1.483546 0.484898 3 6 0 1.512878 0.291829 0.312535 4 6 0 2.401765 0.220901 -0.763247 5 6 0 3.230398 -0.884515 -0.924165 6 6 0 3.182964 -1.935111 -0.011440 7 6 0 2.303960 -1.871383 1.065385 8 6 0 1.477252 -0.763677 1.225155 9 1 0 0.795988 -0.718451 2.067534 10 1 0 2.264873 -2.681381 1.784082 11 1 0 3.830285 -2.795049 -0.136196 12 1 0 3.915285 -0.925385 -1.763073 13 1 0 2.452741 1.040152 -1.470081 14 8 0 1.274998 2.726153 0.235570 15 1 0 1.982139 2.828038 0.883548 16 1 0 0.190628 1.485371 1.502437 17 6 0 -1.519795 0.309027 -0.319334 18 6 0 -1.501695 -0.744291 -1.234348 19 6 0 -2.334282 -1.845839 -1.066480 20 6 0 -3.204746 -1.903138 0.018464 21 6 0 -3.236388 -0.852920 0.930725 22 6 0 -2.397923 0.245230 0.762950 23 1 0 -2.440031 1.064611 1.470335 24 1 0 -3.916697 -0.885080 1.773743 25 1 0 -3.857406 -2.758328 0.148492 26 1 0 -2.308464 -2.656122 -1.785448 27 1 0 -0.830985 -0.700557 -2.084884 28 8 0 -1.353997 2.691352 -0.308295 29 1 0 -0.715583 3.413655 -0.222792 30 1 0 -0.182868 1.481543 -1.506872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7288733 0.4339628 0.3202276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1051.2037381168 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.50D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.002657 0.000366 -0.005014 Ang= 0.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 5.79D-15 for 2228 46. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2213 94. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -692.577390971 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001048811 0.001965987 0.002871986 2 6 0.000238553 -0.000980331 -0.001099494 3 6 0.000689970 -0.000187657 0.000122080 4 6 -0.000011821 0.000057163 -0.000090814 5 6 -0.000008386 0.000123179 -0.000046718 6 6 -0.000068954 -0.000153941 -0.000012275 7 6 0.000204591 0.000162542 0.000087645 8 6 -0.000686709 0.000163898 -0.000076912 9 1 0.000043503 -0.000037155 0.000063513 10 1 -0.000027939 -0.000020624 -0.000036361 11 1 -0.000014536 0.000024487 -0.000017103 12 1 -0.000010255 -0.000001682 0.000041731 13 1 -0.000073303 0.000033834 -0.000054791 14 8 -0.000124861 -0.000381917 -0.000497510 15 1 -0.000402399 0.000021983 -0.000005182 16 1 -0.000107491 0.000170459 0.000388634 17 6 0.000543691 -0.000048067 -0.000653745 18 6 -0.000916144 0.000495225 0.000544908 19 6 0.000059090 -0.000895950 -0.000245994 20 6 0.000840690 0.000474375 -0.000122894 21 6 -0.000761872 0.000501933 0.000529176 22 6 -0.000349122 -0.001686476 -0.000543534 23 1 0.000128375 0.000455487 0.000017212 24 1 0.000103969 -0.000059107 -0.000022175 25 1 -0.000012483 0.000019652 -0.000052477 26 1 0.000002503 0.000090220 -0.000003173 27 1 0.000156046 0.000003270 -0.000068306 28 8 -0.001973119 -0.000442302 -0.000592128 29 1 0.000665088 -0.000014729 0.000357232 30 1 0.000824514 0.000146247 -0.000782531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871986 RMS 0.000598951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350962 RMS 0.000324619 Search for a local minimum. Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -2.01D-04 DEPred=-1.83D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D+00 6.4299D-01 Trust test= 1.10D+00 RLast= 2.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00389 0.00489 0.00780 0.00939 Eigenvalues --- 0.01504 0.01771 0.02116 0.02155 0.02161 Eigenvalues --- 0.02171 0.02179 0.02187 0.02192 0.02194 Eigenvalues --- 0.02197 0.02199 0.02199 0.02200 0.02203 Eigenvalues --- 0.02208 0.02237 0.02276 0.04848 0.05331 Eigenvalues --- 0.05627 0.06092 0.08115 0.08650 0.15464 Eigenvalues --- 0.15792 0.15993 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16012 0.16153 Eigenvalues --- 0.16990 0.18521 0.18985 0.20381 0.21915 Eigenvalues --- 0.21993 0.22002 0.22039 0.22226 0.23288 Eigenvalues --- 0.23740 0.23964 0.25473 0.30474 0.31405 Eigenvalues --- 0.34075 0.34424 0.35138 0.35374 0.35535 Eigenvalues --- 0.35544 0.35553 0.35562 0.35572 0.35579 Eigenvalues --- 0.35658 0.35705 0.36603 0.40835 0.41923 Eigenvalues --- 0.42421 0.42647 0.42793 0.43094 0.46264 Eigenvalues --- 0.46646 0.46816 0.46893 0.47008 0.47095 Eigenvalues --- 0.47125 0.47298 0.54552 0.55023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-1.28557336D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49152 -0.34258 -0.14895 Iteration 1 RMS(Cart)= 0.03026380 RMS(Int)= 0.00018524 Iteration 2 RMS(Cart)= 0.00038375 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92591 -0.00114 0.00610 -0.00604 0.00006 2.92597 R2 2.85225 0.00065 0.00083 0.00196 0.00280 2.85505 R3 2.69308 0.00127 -0.00496 0.00595 0.00099 2.69407 R4 2.07151 0.00068 -0.00027 0.00147 0.00121 2.07272 R5 2.85910 0.00003 0.00081 -0.00099 -0.00017 2.85892 R6 2.71632 -0.00011 -0.00123 0.00137 0.00014 2.71646 R7 2.07042 -0.00001 0.00031 -0.00031 0.00001 2.07042 R8 2.64052 -0.00001 -0.00024 0.00013 -0.00011 2.64041 R9 2.63767 -0.00039 0.00076 -0.00122 -0.00046 2.63720 R10 2.62833 -0.00007 0.00014 -0.00029 -0.00015 2.62818 R11 2.04701 0.00008 0.00021 0.00009 0.00030 2.04731 R12 2.63145 0.00007 -0.00036 0.00046 0.00010 2.63155 R13 2.04799 -0.00000 0.00005 -0.00005 -0.00001 2.04798 R14 2.62955 -0.00003 0.00053 -0.00048 0.00005 2.62960 R15 2.04761 -0.00002 0.00001 -0.00005 -0.00004 2.04757 R16 2.62936 0.00015 -0.00058 0.00075 0.00018 2.62953 R17 2.04767 -0.00001 -0.00006 0.00003 -0.00003 2.04765 R18 2.04908 0.00000 -0.00008 0.00006 -0.00002 2.04906 R19 1.82268 0.00007 0.00043 -0.00027 0.00016 1.82284 R20 2.63687 -0.00055 0.00194 -0.00205 -0.00011 2.63676 R21 2.63650 0.00081 -0.00222 0.00288 0.00066 2.63717 R22 2.62855 0.00047 -0.00193 0.00219 0.00026 2.62881 R23 2.04857 0.00007 -0.00034 0.00033 -0.00002 2.04855 R24 2.63079 -0.00050 0.00214 -0.00235 -0.00022 2.63058 R25 2.04766 0.00001 -0.00004 0.00008 0.00003 2.04770 R26 2.62949 0.00067 -0.00212 0.00261 0.00049 2.62998 R27 2.04774 -0.00000 0.00002 -0.00001 0.00001 2.04775 R28 2.63012 -0.00049 0.00188 -0.00208 -0.00020 2.62992 R29 2.04801 0.00001 0.00002 -0.00000 0.00002 2.04802 R30 2.04715 -0.00017 0.00025 -0.00052 -0.00027 2.04688 R31 1.82885 -0.00016 -0.00277 0.00194 -0.00084 1.82801 A1 1.97330 0.00065 -0.00657 0.00362 -0.00296 1.97034 A2 1.90927 -0.00109 0.00094 -0.00389 -0.00300 1.90627 A3 1.86247 0.00057 0.00596 0.00222 0.00817 1.87063 A4 1.90079 0.00010 0.00021 -0.00101 -0.00083 1.89995 A5 1.90731 -0.00056 -0.00182 -0.00173 -0.00352 1.90378 A6 1.90985 0.00034 0.00162 0.00082 0.00242 1.91227 A7 1.98526 0.00041 0.00350 -0.00256 0.00094 1.98620 A8 1.82293 -0.00110 0.00286 -0.00454 -0.00169 1.82124 A9 1.87565 0.00041 -0.00332 0.00573 0.00242 1.87806 A10 1.95572 0.00060 -0.00123 0.00038 -0.00087 1.95485 A11 1.90878 -0.00018 -0.00078 0.00129 0.00052 1.90930 A12 1.91195 -0.00018 -0.00110 -0.00025 -0.00135 1.91060 A13 2.10931 -0.00029 -0.00110 -0.00030 -0.00141 2.10790 A14 2.10099 -0.00001 0.00172 -0.00115 0.00055 2.10154 A15 2.07286 0.00030 -0.00056 0.00144 0.00088 2.07374 A16 2.10414 -0.00007 0.00040 -0.00061 -0.00021 2.10393 A17 2.08739 -0.00003 0.00057 -0.00041 0.00016 2.08755 A18 2.09158 0.00010 -0.00100 0.00104 0.00003 2.09162 A19 2.09844 -0.00011 -0.00008 -0.00030 -0.00038 2.09807 A20 2.08982 0.00007 -0.00022 0.00037 0.00016 2.08998 A21 2.09492 0.00004 0.00029 -0.00007 0.00022 2.09514 A22 2.08771 0.00006 0.00002 0.00033 0.00035 2.08805 A23 2.09780 -0.00005 0.00014 -0.00036 -0.00022 2.09759 A24 2.09766 -0.00000 -0.00015 0.00002 -0.00013 2.09753 A25 2.09514 0.00004 -0.00012 0.00019 0.00007 2.09521 A26 2.09650 0.00003 -0.00026 0.00030 0.00004 2.09654 A27 2.09153 -0.00006 0.00038 -0.00049 -0.00011 2.09142 A28 2.10805 -0.00021 0.00034 -0.00105 -0.00071 2.10734 A29 2.08569 0.00019 -0.00092 0.00135 0.00042 2.08611 A30 2.08945 0.00002 0.00058 -0.00029 0.00029 2.08973 A31 1.89726 0.00043 -0.00328 0.00470 0.00142 1.89868 A32 2.10501 -0.00037 0.00142 -0.00191 -0.00051 2.10450 A33 2.10405 0.00029 -0.00156 0.00189 0.00031 2.10436 A34 2.07411 0.00008 0.00017 0.00003 0.00019 2.07430 A35 2.10703 0.00000 -0.00047 0.00043 -0.00003 2.10700 A36 2.08526 0.00016 -0.00159 0.00176 0.00017 2.08543 A37 2.09090 -0.00016 0.00205 -0.00220 -0.00015 2.09075 A38 2.09545 0.00002 0.00012 -0.00019 -0.00007 2.09538 A39 2.09192 -0.00010 0.00143 -0.00119 0.00025 2.09217 A40 2.09580 0.00008 -0.00155 0.00138 -0.00018 2.09562 A41 2.08758 0.00002 0.00031 -0.00018 0.00012 2.08771 A42 2.09739 -0.00001 -0.00108 0.00063 -0.00044 2.09695 A43 2.09820 -0.00000 0.00078 -0.00046 0.00032 2.09851 A44 2.09761 0.00002 -0.00059 0.00066 0.00007 2.09768 A45 2.09654 -0.00013 0.00138 -0.00164 -0.00027 2.09627 A46 2.08903 0.00011 -0.00078 0.00098 0.00020 2.08923 A47 2.10454 -0.00014 0.00045 -0.00074 -0.00029 2.10425 A48 2.09027 -0.00038 0.00034 -0.00230 -0.00196 2.08831 A49 2.08824 0.00052 -0.00081 0.00305 0.00224 2.09048 A50 1.86535 -0.00135 0.00546 -0.00832 -0.00286 1.86249 D1 1.08207 0.00034 0.00596 0.02042 0.02636 1.10843 D2 -3.06350 0.00056 0.00840 0.01628 0.02466 -3.03883 D3 -1.03347 0.00001 0.00704 0.01637 0.02339 -1.01008 D4 -3.07967 0.00012 0.00241 0.01878 0.02118 -3.05849 D5 -0.94206 0.00035 0.00484 0.01464 0.01949 -0.92257 D6 1.08797 -0.00020 0.00349 0.01473 0.01822 1.10618 D7 -1.01524 0.00026 0.00811 0.01893 0.02705 -0.98819 D8 1.12238 0.00049 0.01054 0.01479 0.02536 1.14773 D9 -3.13079 -0.00006 0.00918 0.01488 0.02409 -3.10670 D10 -1.82573 -0.00049 0.02284 -0.00477 0.01806 -1.80766 D11 1.31235 -0.00049 0.01608 -0.00207 0.01401 1.32637 D12 2.33125 0.00040 0.02594 -0.00150 0.02443 2.35568 D13 -0.81386 0.00040 0.01919 0.00120 0.02038 -0.79347 D14 0.24576 0.00026 0.02493 -0.00087 0.02407 0.26983 D15 -2.89935 0.00026 0.01818 0.00183 0.02002 -2.87932 D16 0.75428 0.00001 -0.01351 0.00531 -0.00820 0.74609 D17 2.91891 0.00018 -0.02097 0.00662 -0.01436 2.90456 D18 -1.28036 -0.00024 -0.02211 0.00440 -0.01770 -1.29807 D19 1.31307 -0.00055 -0.01478 -0.00984 -0.02463 1.28844 D20 -1.82108 -0.00062 -0.02020 -0.00838 -0.02858 -1.84966 D21 -0.74963 0.00016 -0.02001 -0.00246 -0.02247 -0.77209 D22 2.39941 0.00009 -0.02543 -0.00099 -0.02642 2.37299 D23 -2.87317 0.00012 -0.01726 -0.00329 -0.02054 -2.89371 D24 0.27586 0.00005 -0.02267 -0.00182 -0.02450 0.25137 D25 3.03455 -0.00028 -0.03404 0.01110 -0.02294 3.01161 D26 -1.09183 -0.00016 -0.02861 0.00521 -0.02340 -1.11522 D27 1.02990 -0.00011 -0.03119 0.00693 -0.02426 1.00565 D28 -3.12880 -0.00004 -0.00570 0.00196 -0.00373 -3.13253 D29 0.02559 -0.00004 -0.00293 0.00056 -0.00235 0.02324 D30 0.00547 0.00003 -0.00035 0.00050 0.00016 0.00563 D31 -3.12332 0.00003 0.00243 -0.00089 0.00154 -3.12179 D32 3.12735 0.00002 0.00574 -0.00255 0.00320 3.13056 D33 -0.01334 0.00003 0.00488 -0.00218 0.00271 -0.01063 D34 -0.00695 -0.00004 0.00044 -0.00110 -0.00066 -0.00761 D35 3.13555 -0.00004 -0.00041 -0.00074 -0.00116 3.13439 D36 -0.00053 0.00000 0.00011 0.00039 0.00050 -0.00003 D37 -3.14092 0.00001 0.00010 0.00074 0.00084 -3.14008 D38 3.12823 0.00000 -0.00267 0.00178 -0.00088 3.12735 D39 -0.01216 0.00001 -0.00267 0.00212 -0.00054 -0.01270 D40 -0.00304 -0.00002 0.00004 -0.00068 -0.00064 -0.00368 D41 -3.13931 -0.00001 -0.00091 0.00016 -0.00075 -3.14006 D42 3.13735 -0.00003 0.00005 -0.00103 -0.00098 3.13637 D43 0.00108 -0.00002 -0.00091 -0.00019 -0.00109 -0.00002 D44 0.00158 0.00000 0.00005 0.00009 0.00013 0.00171 D45 -3.13469 0.00001 0.00023 -0.00010 0.00012 -3.13457 D46 3.13785 -0.00001 0.00100 -0.00076 0.00024 3.13810 D47 0.00159 -0.00001 0.00118 -0.00095 0.00023 0.00182 D48 0.00348 0.00003 -0.00029 0.00081 0.00052 0.00400 D49 -3.13902 0.00002 0.00056 0.00045 0.00102 -3.13801 D50 3.13976 0.00002 -0.00047 0.00101 0.00053 3.14029 D51 -0.00274 0.00002 0.00038 0.00064 0.00103 -0.00171 D52 3.12772 -0.00002 -0.00852 0.00416 -0.00438 3.12335 D53 -0.01477 -0.00002 -0.00951 0.00421 -0.00531 -0.02008 D54 -0.01041 -0.00002 -0.00190 0.00150 -0.00040 -0.01081 D55 3.13028 -0.00002 -0.00288 0.00155 -0.00133 3.12895 D56 -3.13254 0.00006 0.00773 -0.00289 0.00483 -3.12771 D57 0.02694 0.00003 0.00870 -0.00371 0.00498 0.03192 D58 0.00560 0.00005 0.00109 -0.00024 0.00085 0.00645 D59 -3.11810 0.00003 0.00205 -0.00106 0.00100 -3.11710 D60 0.00731 -0.00001 0.00112 -0.00161 -0.00050 0.00681 D61 -3.14123 -0.00002 0.00040 -0.00132 -0.00093 3.14102 D62 -3.13338 -0.00001 0.00211 -0.00167 0.00044 -3.13294 D63 0.00127 -0.00002 0.00138 -0.00138 0.00000 0.00127 D64 0.00075 0.00002 0.00049 0.00045 0.00094 0.00169 D65 3.13668 -0.00002 0.00146 -0.00143 0.00004 3.13672 D66 -3.13388 0.00002 0.00121 0.00017 0.00137 -3.13251 D67 0.00205 -0.00001 0.00218 -0.00171 0.00047 0.00252 D68 -0.00552 0.00002 -0.00129 0.00080 -0.00049 -0.00601 D69 3.13267 -0.00001 -0.00060 0.00028 -0.00032 3.13235 D70 -3.14145 0.00005 -0.00226 0.00268 0.00042 -3.14103 D71 -0.00326 0.00002 -0.00156 0.00215 0.00058 -0.00268 D72 0.00232 -0.00005 0.00050 -0.00091 -0.00041 0.00190 D73 3.12604 -0.00004 -0.00046 -0.00014 -0.00060 3.12544 D74 -3.13588 -0.00003 -0.00020 -0.00038 -0.00058 -3.13647 D75 -0.01216 -0.00001 -0.00116 0.00039 -0.00077 -0.01293 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.115681 0.001800 NO RMS Displacement 0.030296 0.001200 NO Predicted change in Energy=-6.497002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147987 -0.008127 -0.021450 2 6 0 0.048627 -0.132714 1.518683 3 6 0 1.388095 -0.102540 2.221329 4 6 0 2.103038 1.091408 2.346405 5 6 0 3.338968 1.111750 2.983834 6 6 0 3.877757 -0.061647 3.505430 7 6 0 3.170706 -1.254518 3.389368 8 6 0 1.933257 -1.271909 2.753240 9 1 0 1.385142 -2.203655 2.668600 10 1 0 3.579548 -2.170974 3.798119 11 1 0 4.840034 -0.045033 4.003206 12 1 0 3.881765 2.045341 3.074831 13 1 0 1.683415 2.010135 1.954503 14 8 0 -0.790569 0.966260 1.911604 15 1 0 -0.992264 0.882645 2.851175 16 1 0 -0.458512 -1.077714 1.742667 17 6 0 0.881946 -1.164867 -0.658517 18 6 0 2.196931 -1.014378 -1.100177 19 6 0 2.882825 -2.083429 -1.667498 20 6 0 2.256032 -3.318447 -1.807629 21 6 0 0.941207 -3.475007 -1.379117 22 6 0 0.259438 -2.404972 -0.807258 23 1 0 -0.768585 -2.530023 -0.489820 24 1 0 0.442691 -4.430641 -1.492235 25 1 0 2.787439 -4.150952 -2.253477 26 1 0 3.903531 -1.951032 -2.006333 27 1 0 2.686496 -0.052326 -1.000486 28 8 0 -1.165011 0.063973 -0.572174 29 1 0 -1.673112 0.658685 -0.003052 30 1 0 0.688299 0.921721 -0.237070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548355 0.000000 3 C 2.564535 1.512877 0.000000 4 C 3.261586 2.530652 1.397246 0.000000 5 C 4.524182 3.810735 2.421119 1.390774 0.000000 6 C 5.133511 4.314446 2.801607 2.412986 1.392557 7 C 4.724829 3.808580 2.422617 2.780478 2.406656 8 C 3.533163 2.524623 1.395548 2.404081 2.776873 9 H 3.686091 2.719812 2.148196 3.387716 3.861181 10 H 5.571591 4.670945 3.401052 3.864025 3.390754 11 H 6.181789 5.397973 3.885135 3.395237 2.151851 12 H 5.267333 4.675304 3.400036 2.145802 1.083744 13 H 3.214858 2.730252 2.149839 1.083389 2.146503 14 O 2.359452 1.437491 2.446393 2.928767 4.268949 15 H 3.216461 1.972294 2.652057 3.143130 4.339316 16 H 2.150341 1.095620 2.142438 3.410444 4.555777 17 C 1.510827 2.549502 3.110987 3.951126 4.948400 18 C 2.524750 3.500138 3.538088 4.040059 4.743819 19 C 3.807320 4.689319 4.613145 5.176782 5.661459 20 C 4.311903 5.107435 5.227608 6.060217 6.614947 21 C 3.806798 4.512744 4.953429 6.006788 6.769264 22 C 2.524832 3.258465 3.968299 5.056592 6.018572 23 H 2.723864 3.232493 4.230163 5.422652 6.496213 24 H 4.669977 5.262422 5.780727 6.927116 7.690365 25 H 5.395521 6.154390 6.194489 7.007829 7.445109 26 H 4.671055 5.531031 5.255233 5.607544 5.882273 27 H 2.721120 3.648428 3.473969 3.584722 4.201857 28 O 1.425643 2.425549 3.788105 4.500430 5.833426 29 H 1.939427 2.430304 3.859835 4.468390 5.852154 30 H 1.096835 2.145619 2.753643 2.950360 4.175689 6 7 8 9 10 6 C 0.000000 7 C 1.391522 0.000000 8 C 2.410727 1.391489 0.000000 9 H 3.391403 2.146767 1.084318 0.000000 10 H 2.150316 1.083568 2.147176 2.468258 0.000000 11 H 1.083528 2.150885 3.393669 4.286852 2.480022 12 H 2.150542 3.390223 3.860603 4.944909 4.288566 13 H 3.393051 3.863785 3.387066 4.284266 4.947314 14 O 5.038863 4.775704 3.624497 3.918561 5.700798 15 H 5.003683 4.710355 3.634607 3.900082 5.578778 16 H 4.789881 3.989250 2.603753 2.350352 4.661119 17 C 5.246945 4.651004 3.571666 3.521647 5.305743 18 C 4.994446 4.600210 3.871004 4.034485 5.219449 19 C 5.642400 5.132432 4.593818 4.589036 5.510540 20 C 6.439359 5.666147 5.009395 4.694449 5.873057 21 C 6.643279 5.713116 4.786876 4.265845 5.955259 22 C 6.097760 5.235523 4.094221 3.659143 5.682198 23 H 6.606315 5.673890 4.404571 3.836753 6.117319 24 H 7.474252 6.431165 5.497585 4.812508 6.552390 25 H 7.146764 6.354363 5.838299 5.475879 6.416351 26 H 5.826661 5.489605 5.195837 5.316118 5.817646 27 H 4.660737 4.577177 4.018110 4.447914 5.320979 28 O 6.486304 6.019193 4.737323 4.706170 6.826807 29 H 6.606094 6.215419 4.932569 4.968263 7.074342 30 H 5.014575 4.904020 3.912018 4.323943 5.848661 11 12 13 14 15 11 H 0.000000 12 H 2.479884 0.000000 13 H 4.287790 2.467614 0.000000 14 O 6.091075 4.934391 2.685538 0.000000 15 H 6.016931 5.015780 3.038835 0.964607 0.000000 16 H 5.852440 5.510548 3.763980 2.077650 2.314452 17 C 6.217085 5.765608 4.189375 3.734237 4.474696 18 C 5.828391 5.443459 4.329255 4.681763 5.420594 19 C 6.335819 6.366656 5.595957 5.966941 6.650737 20 C 7.152490 7.433146 6.547925 6.439968 7.064352 21 C 7.478968 7.678462 6.461476 5.792473 6.373602 22 C 7.049236 6.927998 5.398908 4.456448 5.075363 23 H 7.603885 7.434141 5.709646 4.241617 4.781065 24 H 8.292771 8.638500 7.409656 6.498737 7.011085 25 H 7.760013 8.245149 7.542212 7.505724 8.104365 26 H 6.373729 6.464496 6.025610 6.774614 7.456133 27 H 5.447450 4.736780 3.740571 4.648415 5.407655 28 O 7.550268 6.534249 4.276117 2.668985 3.524115 29 H 7.678958 6.500219 4.113966 2.130585 2.942843 30 H 6.012608 4.735973 2.641570 2.608799 3.516116 16 17 18 19 20 16 H 0.000000 17 C 2.751383 0.000000 18 C 3.890649 1.395312 0.000000 19 C 4.879059 2.421841 1.391105 0.000000 20 C 4.999424 2.801157 2.410958 1.392040 0.000000 21 C 4.177530 2.420645 2.776570 2.406145 1.391725 22 C 2.962968 1.395528 2.402797 2.779489 2.412793 23 H 2.681295 2.148572 3.385853 3.862534 3.392130 24 H 4.745406 3.399016 3.860301 3.390336 2.150502 25 H 5.995845 3.884779 3.393656 2.151075 1.083622 26 H 5.817655 3.400682 2.147306 1.083596 2.150246 27 H 4.297369 2.147345 1.084046 2.146818 3.391803 28 O 2.676019 2.389045 3.569913 4.711267 4.966956 29 H 2.745518 3.206758 4.356610 5.571905 5.874713 30 H 3.038465 2.137514 2.601808 3.986602 4.785757 21 22 23 24 25 21 C 0.000000 22 C 1.391692 0.000000 23 H 2.146446 1.083160 0.000000 24 H 1.083767 2.146185 2.466652 0.000000 25 H 2.151739 3.395701 4.287564 2.481040 0.000000 26 H 3.389876 3.863063 4.946081 4.288377 2.479191 27 H 3.860588 3.385689 4.282213 4.944302 4.287064 28 O 4.196628 2.860072 2.625406 4.861355 6.017826 29 H 5.080908 3.710457 3.350070 5.709249 6.934950 30 H 4.549665 3.402341 3.755121 5.503048 5.848444 26 27 28 29 30 26 H 0.000000 27 H 2.469410 0.000000 28 O 5.639785 3.876993 0.000000 29 H 6.474775 4.528421 0.967341 0.000000 30 H 4.660549 2.350396 2.069488 2.387512 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605728 1.480140 -0.504809 2 6 0 0.583726 1.471236 0.486414 3 6 0 1.515176 0.291956 0.311783 4 6 0 2.394985 0.230217 -0.771924 5 6 0 3.241642 -0.861224 -0.933732 6 6 0 3.220694 -1.906688 -0.014068 7 6 0 2.350863 -1.851585 1.070686 8 6 0 1.506384 -0.757432 1.231708 9 1 0 0.832986 -0.718189 2.080673 10 1 0 2.332653 -2.657639 1.794609 11 1 0 3.881505 -2.756133 -0.139781 12 1 0 3.919908 -0.895066 -1.778310 13 1 0 2.425610 1.046425 -1.483681 14 8 0 1.250559 2.723309 0.253969 15 1 0 1.937215 2.838204 0.921629 16 1 0 0.169724 1.460785 1.500749 17 6 0 -1.530096 0.298813 -0.324228 18 6 0 -1.493013 -0.774243 -1.215334 19 6 0 -2.327636 -1.873184 -1.039537 20 6 0 -3.218518 -1.908124 0.029522 21 6 0 -3.269499 -0.837788 0.917599 22 6 0 -2.429592 0.257889 0.741948 23 1 0 -2.485368 1.093914 1.428380 24 1 0 -3.966101 -0.852836 1.747702 25 1 0 -3.872508 -2.761417 0.165261 26 1 0 -2.287743 -2.698766 -1.740253 27 1 0 -0.806558 -0.747949 -2.053931 28 8 0 -1.353434 2.681311 -0.329930 29 1 0 -0.710534 3.397776 -0.234497 30 1 0 -0.184111 1.454020 -1.517036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7333839 0.4297700 0.3184442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.4575495005 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002163 0.000151 -0.002589 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15174003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 154. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2210 103. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 718. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2234 1123. Error on total polarization charges = 0.01512 SCF Done: E(RB3LYP) = -692.577475573 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814870 0.000471978 0.001792325 2 6 0.000332458 -0.000506155 -0.001100258 3 6 0.000322455 -0.000226378 0.000068171 4 6 0.000119899 0.000157371 0.000044643 5 6 -0.000118917 0.000137698 -0.000129699 6 6 -0.000053722 -0.000279470 0.000008468 7 6 0.000313102 0.000176168 0.000105736 8 6 -0.000548177 0.000240313 -0.000133713 9 1 0.000036436 -0.000067454 0.000013399 10 1 -0.000007294 -0.000018544 -0.000019591 11 1 -0.000007900 0.000015784 0.000009567 12 1 0.000010900 -0.000017602 0.000024772 13 1 -0.000013681 -0.000044137 -0.000014820 14 8 -0.000256458 0.000076423 0.000045588 15 1 -0.000229884 0.000053003 -0.000096762 16 1 0.000010108 0.000211890 0.000089789 17 6 0.000533767 0.000098091 -0.000216524 18 6 -0.000902829 0.000481384 0.000425814 19 6 -0.000005779 -0.000811583 -0.000258925 20 6 0.000716194 0.000438362 -0.000116479 21 6 -0.000641753 0.000454282 0.000449440 22 6 -0.000166492 -0.001198486 -0.000419544 23 1 0.000094776 0.000250343 0.000023740 24 1 0.000082129 -0.000049123 -0.000034006 25 1 -0.000053639 -0.000013642 -0.000029899 26 1 0.000002098 0.000108046 0.000036452 27 1 0.000184468 -0.000001221 -0.000028363 28 8 -0.001023738 -0.000448667 -0.000998373 29 1 0.000257865 0.000273420 0.000635121 30 1 0.000198738 0.000037907 -0.000176067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792325 RMS 0.000410941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118793 RMS 0.000211751 Search for a local minimum. Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -8.46D-05 DEPred=-6.50D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D+00 3.5095D-01 Trust test= 1.30D+00 RLast= 1.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00333 0.00484 0.00794 0.00923 Eigenvalues --- 0.01508 0.01772 0.02116 0.02154 0.02162 Eigenvalues --- 0.02172 0.02178 0.02189 0.02191 0.02194 Eigenvalues --- 0.02197 0.02198 0.02199 0.02201 0.02203 Eigenvalues --- 0.02208 0.02237 0.02277 0.04816 0.05310 Eigenvalues --- 0.05738 0.05992 0.08081 0.08556 0.15262 Eigenvalues --- 0.15854 0.15979 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16028 0.16122 Eigenvalues --- 0.16968 0.18465 0.18846 0.19505 0.21968 Eigenvalues --- 0.21985 0.22001 0.22008 0.22324 0.23324 Eigenvalues --- 0.23710 0.24056 0.25354 0.30429 0.31348 Eigenvalues --- 0.33144 0.34424 0.34757 0.35368 0.35516 Eigenvalues --- 0.35540 0.35549 0.35554 0.35562 0.35574 Eigenvalues --- 0.35580 0.35719 0.35873 0.40462 0.42323 Eigenvalues --- 0.42428 0.42633 0.42780 0.43096 0.46217 Eigenvalues --- 0.46650 0.46742 0.46857 0.46983 0.47048 Eigenvalues --- 0.47137 0.47345 0.54555 0.56529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-4.61060603D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60613 -0.59757 -0.05311 0.04454 Iteration 1 RMS(Cart)= 0.01764960 RMS(Int)= 0.00006822 Iteration 2 RMS(Cart)= 0.00012060 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92597 -0.00107 -0.00038 -0.00261 -0.00299 2.92298 R2 2.85505 0.00018 0.00190 -0.00055 0.00135 2.85640 R3 2.69407 0.00084 0.00115 0.00187 0.00302 2.69710 R4 2.07272 0.00016 0.00076 -0.00036 0.00040 2.07312 R5 2.85892 0.00004 -0.00015 0.00044 0.00029 2.85921 R6 2.71646 0.00037 0.00011 0.00122 0.00134 2.71780 R7 2.07042 -0.00017 0.00004 -0.00057 -0.00053 2.06989 R8 2.64041 0.00010 -0.00004 0.00028 0.00023 2.64064 R9 2.63720 -0.00030 -0.00041 -0.00031 -0.00072 2.63649 R10 2.62818 -0.00010 -0.00011 -0.00022 -0.00033 2.62785 R11 2.04731 -0.00003 0.00018 -0.00016 0.00001 2.04732 R12 2.63155 0.00013 0.00010 0.00030 0.00039 2.63194 R13 2.04798 -0.00001 -0.00001 -0.00002 -0.00003 2.04795 R14 2.62960 -0.00016 -0.00000 -0.00045 -0.00046 2.62914 R15 2.04757 -0.00000 -0.00003 0.00002 -0.00001 2.04756 R16 2.62953 0.00022 0.00015 0.00051 0.00067 2.63020 R17 2.04765 0.00001 -0.00001 0.00003 0.00001 2.04766 R18 2.04906 0.00004 0.00001 0.00005 0.00006 2.04912 R19 1.82284 -0.00005 0.00011 -0.00022 -0.00010 1.82274 R20 2.63676 -0.00055 -0.00029 -0.00101 -0.00130 2.63545 R21 2.63717 0.00056 0.00066 0.00074 0.00141 2.63857 R22 2.62881 0.00040 0.00034 0.00082 0.00116 2.62996 R23 2.04855 0.00008 0.00005 0.00008 0.00013 2.04868 R24 2.63058 -0.00045 -0.00034 -0.00085 -0.00119 2.62939 R25 2.04770 0.00000 0.00003 -0.00001 0.00002 2.04771 R26 2.62998 0.00050 0.00052 0.00080 0.00132 2.63130 R27 2.04775 -0.00000 0.00001 -0.00003 -0.00002 2.04773 R28 2.62992 -0.00047 -0.00030 -0.00102 -0.00132 2.62860 R29 2.04802 0.00001 0.00001 0.00004 0.00005 2.04807 R30 2.04688 -0.00011 -0.00020 -0.00008 -0.00029 2.04659 R31 1.82801 0.00041 -0.00053 0.00112 0.00058 1.82859 A1 1.97034 0.00040 -0.00143 0.00137 -0.00005 1.97029 A2 1.90627 -0.00048 -0.00145 -0.00032 -0.00177 1.90450 A3 1.87063 0.00009 0.00488 -0.00075 0.00413 1.87476 A4 1.89995 0.00007 -0.00031 0.00005 -0.00027 1.89969 A5 1.90378 -0.00020 -0.00232 0.00011 -0.00221 1.90158 A6 1.91227 0.00012 0.00072 -0.00051 0.00021 1.91248 A7 1.98620 0.00011 0.00017 0.00022 0.00038 1.98658 A8 1.82124 -0.00043 -0.00062 -0.00006 -0.00067 1.82057 A9 1.87806 0.00014 0.00196 -0.00034 0.00162 1.87969 A10 1.95485 0.00031 -0.00055 0.00116 0.00061 1.95545 A11 1.90930 -0.00006 0.00012 -0.00011 0.00000 1.90930 A12 1.91060 -0.00010 -0.00106 -0.00097 -0.00203 1.90857 A13 2.10790 0.00000 -0.00085 0.00047 -0.00038 2.10752 A14 2.10154 -0.00011 0.00021 -0.00044 -0.00023 2.10131 A15 2.07374 0.00011 0.00065 -0.00004 0.00062 2.07436 A16 2.10393 -0.00004 -0.00018 -0.00003 -0.00021 2.10372 A17 2.08755 -0.00002 0.00005 -0.00014 -0.00009 2.08746 A18 2.09162 0.00006 0.00012 0.00019 0.00031 2.09192 A19 2.09807 -0.00004 -0.00025 0.00004 -0.00021 2.09785 A20 2.08998 0.00005 0.00013 0.00019 0.00031 2.09029 A21 2.09514 -0.00001 0.00013 -0.00023 -0.00010 2.09503 A22 2.08805 0.00002 0.00023 0.00004 0.00027 2.08832 A23 2.09759 -0.00003 -0.00016 -0.00008 -0.00024 2.09735 A24 2.09753 0.00000 -0.00006 0.00004 -0.00003 2.09751 A25 2.09521 0.00001 0.00007 -0.00009 -0.00002 2.09520 A26 2.09654 0.00002 0.00006 0.00004 0.00010 2.09664 A27 2.09142 -0.00003 -0.00013 0.00005 -0.00008 2.09134 A28 2.10734 -0.00007 -0.00052 0.00007 -0.00045 2.10689 A29 2.08611 0.00010 0.00038 0.00031 0.00069 2.08680 A30 2.08973 -0.00003 0.00014 -0.00038 -0.00024 2.08950 A31 1.89868 0.00032 0.00122 0.00062 0.00185 1.90053 A32 2.10450 -0.00037 -0.00053 -0.00104 -0.00157 2.10294 A33 2.10436 0.00029 0.00043 0.00071 0.00114 2.10550 A34 2.07430 0.00008 0.00009 0.00033 0.00042 2.07472 A35 2.10700 -0.00001 0.00003 -0.00016 -0.00013 2.10687 A36 2.08543 0.00018 0.00025 0.00110 0.00135 2.08678 A37 2.09075 -0.00016 -0.00028 -0.00094 -0.00122 2.08953 A38 2.09538 0.00002 -0.00004 -0.00001 -0.00004 2.09533 A39 2.09217 -0.00012 0.00002 -0.00080 -0.00078 2.09139 A40 2.09562 0.00011 0.00002 0.00080 0.00082 2.09644 A41 2.08771 -0.00001 0.00005 -0.00005 -0.00000 2.08770 A42 2.09695 0.00006 -0.00021 0.00067 0.00046 2.09741 A43 2.09851 -0.00004 0.00016 -0.00062 -0.00046 2.09805 A44 2.09768 0.00003 0.00008 0.00018 0.00026 2.09794 A45 2.09627 -0.00012 -0.00029 -0.00067 -0.00096 2.09531 A46 2.08923 0.00008 0.00021 0.00049 0.00070 2.08993 A47 2.10425 -0.00010 -0.00020 -0.00029 -0.00050 2.10376 A48 2.08831 -0.00020 -0.00127 -0.00079 -0.00205 2.08626 A49 2.09048 0.00030 0.00147 0.00107 0.00255 2.09302 A50 1.86249 -0.00112 -0.00195 -0.00438 -0.00633 1.85615 D1 1.10843 0.00006 0.01620 -0.00117 0.01503 1.12346 D2 -3.03883 0.00022 0.01519 0.00035 0.01554 -3.02329 D3 -1.01008 -0.00004 0.01456 -0.00093 0.01362 -0.99646 D4 -3.05849 0.00007 0.01384 -0.00043 0.01341 -3.04508 D5 -0.92257 0.00023 0.01284 0.00109 0.01393 -0.90864 D6 1.10618 -0.00002 0.01220 -0.00019 0.01201 1.11819 D7 -0.98819 0.00001 0.01668 -0.00164 0.01504 -0.97315 D8 1.14773 0.00017 0.01567 -0.00011 0.01556 1.16329 D9 -3.10670 -0.00009 0.01504 -0.00140 0.01364 -3.09306 D10 -1.80766 -0.00017 0.00937 0.00001 0.00938 -1.79829 D11 1.32637 -0.00014 0.00749 0.00089 0.00838 1.33474 D12 2.35568 0.00013 0.01236 -0.00052 0.01184 2.36752 D13 -0.79347 0.00016 0.01047 0.00036 0.01084 -0.78264 D14 0.26983 0.00006 0.01303 -0.00000 0.01303 0.28286 D15 -2.87932 0.00009 0.01115 0.00088 0.01203 -2.86729 D16 0.74609 -0.00015 -0.01331 -0.00095 -0.01426 0.73182 D17 2.90456 0.00008 -0.01621 0.00057 -0.01563 2.88893 D18 -1.29807 -0.00005 -0.01878 0.00044 -0.01834 -1.31641 D19 1.28844 -0.00020 -0.01456 -0.00082 -0.01538 1.27306 D20 -1.84966 -0.00021 -0.01688 0.00033 -0.01655 -1.86621 D21 -0.77209 0.00006 -0.01349 -0.00172 -0.01521 -0.78731 D22 2.37299 0.00004 -0.01581 -0.00057 -0.01637 2.35661 D23 -2.89371 0.00001 -0.01186 -0.00119 -0.01304 -2.90676 D24 0.25137 0.00000 -0.01417 -0.00003 -0.01421 0.23716 D25 3.01161 -0.00015 -0.01043 -0.00117 -0.01160 3.00002 D26 -1.11522 -0.00011 -0.01095 -0.00027 -0.01122 -1.12644 D27 1.00565 -0.00005 -0.01190 -0.00031 -0.01222 0.99343 D28 -3.13253 0.00001 -0.00194 0.00127 -0.00068 -3.13321 D29 0.02324 -0.00001 -0.00140 0.00081 -0.00059 0.02265 D30 0.00563 0.00002 0.00033 0.00013 0.00047 0.00610 D31 -3.12179 0.00001 0.00088 -0.00032 0.00055 -3.12123 D32 3.13056 -0.00002 0.00153 -0.00148 0.00005 3.13061 D33 -0.01063 0.00001 0.00142 -0.00019 0.00123 -0.00939 D34 -0.00761 -0.00003 -0.00073 -0.00035 -0.00109 -0.00870 D35 3.13439 0.00000 -0.00084 0.00094 0.00009 3.13448 D36 -0.00003 -0.00001 0.00025 0.00002 0.00028 0.00024 D37 -3.14008 -0.00000 0.00046 -0.00002 0.00045 -3.13964 D38 3.12735 0.00001 -0.00029 0.00047 0.00019 3.12754 D39 -0.01270 0.00002 -0.00008 0.00044 0.00036 -0.01234 D40 -0.00368 -0.00000 -0.00044 0.00004 -0.00040 -0.00408 D41 -3.14006 0.00000 -0.00037 -0.00011 -0.00048 -3.14054 D42 3.13637 -0.00001 -0.00065 0.00008 -0.00058 3.13579 D43 -0.00002 -0.00000 -0.00058 -0.00007 -0.00065 -0.00066 D44 0.00171 -0.00000 0.00005 -0.00026 -0.00021 0.00150 D45 -3.13457 -0.00000 0.00012 -0.00058 -0.00046 -3.13503 D46 3.13810 -0.00001 -0.00003 -0.00011 -0.00014 3.13795 D47 0.00182 -0.00001 0.00004 -0.00043 -0.00039 0.00142 D48 0.00400 0.00002 0.00055 0.00042 0.00097 0.00497 D49 -3.13801 -0.00001 0.00066 -0.00087 -0.00022 -3.13822 D50 3.14029 0.00002 0.00048 0.00074 0.00122 3.14151 D51 -0.00171 -0.00001 0.00059 -0.00055 0.00003 -0.00168 D52 3.12335 0.00003 -0.00195 0.00092 -0.00102 3.12233 D53 -0.02008 0.00003 -0.00244 0.00173 -0.00071 -0.02078 D54 -0.01081 -0.00000 -0.00010 0.00005 -0.00004 -0.01085 D55 3.12895 0.00001 -0.00059 0.00086 0.00027 3.12922 D56 -3.12771 -0.00000 0.00246 -0.00090 0.00157 -3.12614 D57 0.03192 -0.00001 0.00228 -0.00032 0.00196 0.03388 D58 0.00645 0.00002 0.00061 -0.00003 0.00057 0.00702 D59 -3.11710 0.00001 0.00043 0.00054 0.00097 -3.11614 D60 0.00681 -0.00001 -0.00048 0.00033 -0.00015 0.00666 D61 3.14102 -0.00000 -0.00064 0.00023 -0.00041 3.14062 D62 -3.13294 -0.00001 0.00001 -0.00048 -0.00047 -3.13341 D63 0.00127 -0.00001 -0.00014 -0.00059 -0.00073 0.00054 D64 0.00169 -0.00000 0.00055 -0.00074 -0.00018 0.00150 D65 3.13672 -0.00001 -0.00011 -0.00058 -0.00068 3.13604 D66 -3.13251 -0.00001 0.00071 -0.00062 0.00008 -3.13243 D67 0.00252 -0.00002 0.00005 -0.00047 -0.00042 0.00211 D68 -0.00601 0.00002 -0.00005 0.00076 0.00071 -0.00530 D69 3.13235 -0.00000 -0.00015 0.00031 0.00016 3.13251 D70 -3.14103 0.00003 0.00062 0.00059 0.00121 -3.13983 D71 -0.00268 0.00001 0.00051 0.00014 0.00066 -0.00202 D72 0.00190 -0.00003 -0.00054 -0.00037 -0.00091 0.00099 D73 3.12544 -0.00003 -0.00039 -0.00096 -0.00135 3.12408 D74 -3.13647 -0.00001 -0.00044 0.00008 -0.00036 -3.13683 D75 -0.01293 -0.00000 -0.00029 -0.00052 -0.00080 -0.01374 Item Value Threshold Converged? Maximum Force 0.001119 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.070356 0.001800 NO RMS Displacement 0.017647 0.001200 NO Predicted change in Energy=-2.316480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154653 -0.009387 -0.018181 2 6 0 0.054971 -0.141739 1.519691 3 6 0 1.393290 -0.103018 2.224434 4 6 0 2.105742 1.093544 2.339714 5 6 0 3.340012 1.122048 2.979660 6 6 0 3.879604 -0.045819 3.513253 7 6 0 3.174975 -1.240759 3.407054 8 6 0 1.938368 -1.266229 2.768791 9 1 0 1.392293 -2.199869 2.691785 10 1 0 3.584728 -2.152764 3.824770 11 1 0 4.840906 -0.022886 4.012649 12 1 0 3.881049 2.057303 3.063596 13 1 0 1.685142 2.007651 1.938154 14 8 0 -0.795351 0.948375 1.915945 15 1 0 -1.007111 0.854868 2.852308 16 1 0 -0.445067 -1.090933 1.740504 17 6 0 0.881726 -1.167641 -0.662048 18 6 0 2.200574 -1.024087 -1.092168 19 6 0 2.881961 -2.093985 -1.664800 20 6 0 2.246119 -3.321702 -1.821135 21 6 0 0.926287 -3.471231 -1.403361 22 6 0 0.249202 -2.401418 -0.827235 23 1 0 -0.782388 -2.518013 -0.518795 24 1 0 0.421473 -4.421951 -1.529466 25 1 0 2.773153 -4.154564 -2.271454 26 1 0 3.906139 -1.966174 -1.994832 27 1 0 2.698716 -0.067762 -0.979913 28 8 0 -1.160507 0.071544 -0.566659 29 1 0 -1.663865 0.655911 0.017716 30 1 0 0.700326 0.917696 -0.233278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546772 0.000000 3 C 2.563651 1.513029 0.000000 4 C 3.253133 2.530617 1.397368 0.000000 5 C 4.518153 3.810532 2.420925 1.390599 0.000000 6 C 5.132993 4.314083 2.801087 2.412868 1.392765 7 C 4.729784 3.808466 2.422282 2.780548 2.406815 8 C 3.539563 2.524265 1.395169 2.404298 2.777217 9 H 3.697820 2.719951 2.148302 3.388146 3.861555 10 H 5.579225 4.670845 3.400726 3.864105 3.390942 11 H 6.181321 5.397605 3.884609 3.395033 2.151888 12 H 5.258763 4.675286 3.400019 2.145822 1.083730 13 H 3.199701 2.729916 2.149897 1.083396 2.146537 14 O 2.358105 1.438198 2.447599 2.935472 4.273509 15 H 3.215017 1.974110 2.659642 3.163791 4.357187 16 H 2.149972 1.095338 2.142363 3.411396 4.556272 17 C 1.511540 2.548723 3.118797 3.952436 4.954581 18 C 2.523660 3.493417 3.535524 4.033755 4.741730 19 C 3.807245 4.684455 4.615867 5.176774 5.667775 20 C 4.312343 5.106311 5.239644 6.068507 6.632582 21 C 3.807690 4.515412 4.972308 6.019875 6.792286 22 C 2.526919 3.263731 3.988015 5.068636 6.038242 23 H 2.724310 3.240876 4.253361 5.436517 6.517930 24 H 4.671819 5.268008 5.804255 6.944639 7.719197 25 H 5.395950 6.153378 6.207419 7.017902 7.465799 26 H 4.670098 5.523761 5.252425 5.602821 5.882447 27 H 2.720403 3.639077 3.460233 3.566535 4.183912 28 O 1.427243 2.423991 3.787156 4.489975 5.825341 29 H 1.936728 2.417968 3.846007 4.448947 5.833453 30 H 1.097046 2.147507 2.749982 2.937074 4.163252 6 7 8 9 10 6 C 0.000000 7 C 1.391281 0.000000 8 C 2.410813 1.391842 0.000000 9 H 3.391380 2.146965 1.084349 0.000000 10 H 2.150166 1.083576 2.147449 2.468329 0.000000 11 H 1.083523 2.150647 3.393789 4.286825 2.479851 12 H 2.150655 3.390239 3.860930 4.945267 4.288573 13 H 3.393132 3.863864 3.387089 4.284500 4.947404 14 O 5.039348 4.772757 3.620089 3.911414 5.696119 15 H 5.012791 4.710546 3.630685 3.887714 5.574632 16 H 4.789330 3.988050 2.601705 2.347459 4.659495 17 C 5.261074 4.671395 3.591221 3.546035 5.329936 18 C 4.998606 4.608623 3.877421 4.044018 5.231259 19 C 5.657075 5.151461 4.607849 4.605448 5.534682 20 C 6.469573 5.703250 5.038562 4.727999 5.918998 21 C 6.680466 5.759487 4.826303 4.313206 6.011573 22 C 6.129315 5.276029 4.131991 3.705507 5.729635 23 H 6.641034 5.718776 4.447213 3.890794 6.170224 24 H 7.519190 6.486215 5.543877 4.868172 6.619912 25 H 7.181146 6.395089 5.868851 5.510113 6.467596 26 H 5.833307 5.499200 5.201361 5.323384 5.831456 27 H 4.645806 4.565985 4.008395 4.442295 5.311989 28 O 6.485536 6.025690 4.745302 4.721606 6.837357 29 H 6.590998 6.204784 4.923324 4.964496 7.066119 30 H 5.007261 4.902534 3.913399 4.330591 5.849380 11 12 13 14 15 11 H 0.000000 12 H 2.479761 0.000000 13 H 4.287826 2.468014 0.000000 14 O 6.091544 4.941209 2.697296 0.000000 15 H 6.026287 5.038314 3.068031 0.964553 0.000000 16 H 5.851912 5.511556 3.765379 2.076597 2.310442 17 C 6.232043 5.768590 4.181986 3.733117 4.473136 18 C 5.833774 5.439609 4.317402 4.681338 5.420204 19 C 6.352978 6.370957 5.589012 5.966600 6.650178 20 C 7.186664 7.447637 6.545911 6.438157 7.061749 21 C 7.519872 7.697338 6.462176 5.789192 6.368978 22 C 7.082770 6.943276 5.398999 4.453902 5.071564 23 H 7.640751 7.450818 5.710248 4.236033 4.774009 24 H 8.342553 8.662888 7.413570 6.495531 7.006113 25 H 7.799763 8.263019 7.541714 7.503900 8.101712 26 H 6.382788 6.463489 6.016019 6.774421 7.456076 27 H 5.432924 4.718450 3.721529 4.650487 5.410204 28 O 7.549565 6.522214 4.256796 2.658099 3.510906 29 H 7.663700 6.479765 4.090370 2.107872 2.916474 30 H 6.004747 4.720708 2.621637 2.618616 3.527056 16 17 18 19 20 16 H 0.000000 17 C 2.745637 0.000000 18 C 3.876587 1.394622 0.000000 19 C 4.865319 2.421686 1.391716 0.000000 20 C 4.990399 2.800897 2.410912 1.391412 0.000000 21 C 4.174964 2.420342 2.776537 2.406204 1.392425 22 C 2.965243 1.396274 2.403140 2.779829 2.412972 23 H 2.693470 2.147860 3.385060 3.862717 3.393207 24 H 4.747555 3.399233 3.860299 3.389948 2.150570 25 H 5.986533 3.884506 3.393883 2.150780 1.083610 26 H 5.801016 3.400153 2.147389 1.083604 2.150185 27 H 4.281462 2.147609 1.084115 2.146678 3.391257 28 O 2.680711 2.390690 3.573995 4.715610 4.969198 29 H 2.739513 3.204287 4.357537 5.572909 5.872882 30 H 3.040120 2.136675 2.599800 3.984847 4.783645 21 22 23 24 25 21 C 0.000000 22 C 1.390994 0.000000 23 H 2.147242 1.083008 0.000000 24 H 1.083794 2.146010 2.468950 0.000000 25 H 2.152078 3.395529 4.288587 2.480411 0.000000 26 H 3.390362 3.863407 4.946261 4.288392 2.479764 27 H 3.860623 3.386648 4.281874 4.944372 4.286674 28 O 4.195955 2.858448 2.617456 4.860161 6.019966 29 H 5.075593 3.704191 3.337461 5.703253 6.933116 30 H 4.547838 3.401884 3.752873 5.501790 5.846246 26 27 28 29 30 26 H 0.000000 27 H 2.468178 0.000000 28 O 5.644721 3.883785 0.000000 29 H 6.476930 4.533329 0.967651 0.000000 30 H 4.658006 2.349926 2.071186 2.391845 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606109 1.470178 -0.509674 2 6 0 0.577427 1.464506 0.486175 3 6 0 1.517864 0.292260 0.311030 4 6 0 2.390514 0.232953 -0.778742 5 6 0 3.245942 -0.851388 -0.940646 6 6 0 3.240691 -1.892136 -0.015113 7 6 0 2.378348 -1.839115 1.075398 8 6 0 1.525242 -0.751308 1.236992 9 1 0 0.857544 -0.713930 2.090569 10 1 0 2.372170 -2.641650 1.803434 11 1 0 3.908112 -2.736336 -0.141195 12 1 0 3.918923 -0.883704 -1.789482 13 1 0 2.408401 1.045708 -1.494881 14 8 0 1.236361 2.723131 0.262383 15 1 0 1.912492 2.846358 0.939157 16 1 0 0.160412 1.448127 1.498892 17 6 0 -1.535359 0.292383 -0.325154 18 6 0 -1.488146 -0.790466 -1.202751 19 6 0 -2.325712 -1.887448 -1.023895 20 6 0 -3.228669 -1.909519 0.034504 21 6 0 -3.289348 -0.828404 0.909923 22 6 0 -2.447845 0.264686 0.731342 23 1 0 -2.510132 1.110182 1.405258 24 1 0 -3.995889 -0.834466 1.731733 25 1 0 -3.885301 -2.760392 0.172561 26 1 0 -2.277586 -2.720664 -1.715005 27 1 0 -0.791965 -0.775596 -2.033664 28 8 0 -1.351417 2.675918 -0.343148 29 1 0 -0.701838 3.385075 -0.235953 30 1 0 -0.183913 1.435797 -1.521641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7358639 0.4272930 0.3173951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.0029141029 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001458 -0.000010 -0.001273 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2239 6. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2224 1116. Error on total polarization charges = 0.01514 SCF Done: E(RB3LYP) = -692.577502221 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200223 -0.000220239 0.000308898 2 6 0.000186105 -0.000278955 -0.000393996 3 6 -0.000038244 -0.000082286 -0.000022774 4 6 0.000105278 0.000087893 0.000072547 5 6 -0.000117254 0.000089366 -0.000088562 6 6 -0.000011018 -0.000169652 0.000009545 7 6 0.000144594 0.000081933 0.000048712 8 6 -0.000182738 0.000128703 -0.000083829 9 1 0.000007716 -0.000035768 0.000001646 10 1 -0.000014662 -0.000006334 -0.000003832 11 1 -0.000002992 0.000011704 0.000012066 12 1 0.000012328 -0.000012857 0.000002534 13 1 0.000012289 -0.000018694 0.000004934 14 8 -0.000003280 0.000316776 0.000161792 15 1 -0.000096809 -0.000041170 -0.000059140 16 1 0.000037776 0.000057630 -0.000004408 17 6 0.000259635 0.000125097 0.000074059 18 6 -0.000310816 0.000138829 0.000144322 19 6 -0.000022884 -0.000300074 -0.000142878 20 6 0.000270579 0.000169535 -0.000020152 21 6 -0.000225222 0.000139552 0.000125880 22 6 -0.000037304 -0.000294656 -0.000132962 23 1 0.000029483 0.000033687 0.000023604 24 1 0.000029613 -0.000012457 -0.000022991 25 1 -0.000029735 -0.000018745 -0.000003925 26 1 0.000004243 0.000039825 0.000021776 27 1 0.000063518 -0.000001694 -0.000004570 28 8 -0.000097366 -0.000159895 -0.000398171 29 1 -0.000071686 0.000205510 0.000296413 30 1 -0.000101368 0.000027436 0.000073461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398171 RMS 0.000140079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360023 RMS 0.000070943 Search for a local minimum. Step number 18 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -2.66D-05 DEPred=-2.32D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.0454D+00 2.1821D-01 Trust test= 1.15D+00 RLast= 7.27D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00180 0.00324 0.00502 0.00789 0.00924 Eigenvalues --- 0.01509 0.01772 0.02121 0.02156 0.02160 Eigenvalues --- 0.02172 0.02179 0.02186 0.02191 0.02194 Eigenvalues --- 0.02197 0.02199 0.02199 0.02201 0.02203 Eigenvalues --- 0.02209 0.02238 0.02277 0.04789 0.05275 Eigenvalues --- 0.05820 0.06091 0.08216 0.08670 0.14715 Eigenvalues --- 0.15799 0.15962 0.15996 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16022 0.16110 Eigenvalues --- 0.16933 0.17748 0.18831 0.19381 0.21948 Eigenvalues --- 0.21985 0.22001 0.22010 0.22435 0.23289 Eigenvalues --- 0.23688 0.24074 0.25319 0.30286 0.31006 Eigenvalues --- 0.31496 0.34263 0.34783 0.35368 0.35453 Eigenvalues --- 0.35537 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35579 0.35718 0.35767 0.40411 0.42238 Eigenvalues --- 0.42425 0.42624 0.42750 0.43112 0.45856 Eigenvalues --- 0.46486 0.46693 0.46840 0.46942 0.47060 Eigenvalues --- 0.47151 0.47167 0.54555 0.56008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-4.35922655D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98449 0.01331 0.07862 -0.04875 -0.02767 Iteration 1 RMS(Cart)= 0.00379336 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92298 -0.00036 0.00104 -0.00212 -0.00107 2.92190 R2 2.85640 -0.00002 0.00008 0.00002 0.00010 2.85650 R3 2.69710 0.00020 -0.00088 0.00170 0.00082 2.69792 R4 2.07312 -0.00004 -0.00005 0.00003 -0.00002 2.07310 R5 2.85921 -0.00009 0.00013 -0.00034 -0.00021 2.85900 R6 2.71780 0.00030 -0.00022 0.00090 0.00068 2.71848 R7 2.06989 -0.00007 0.00005 -0.00020 -0.00014 2.06975 R8 2.64064 0.00009 -0.00004 0.00022 0.00017 2.64082 R9 2.63649 -0.00013 0.00014 -0.00044 -0.00029 2.63619 R10 2.62785 -0.00009 0.00003 -0.00024 -0.00021 2.62764 R11 2.04732 -0.00002 0.00003 -0.00005 -0.00002 2.04731 R12 2.63194 0.00009 -0.00007 0.00027 0.00020 2.63215 R13 2.04795 -0.00000 0.00001 -0.00002 -0.00001 2.04794 R14 2.62914 -0.00009 0.00009 -0.00029 -0.00020 2.62894 R15 2.04756 0.00000 0.00000 0.00000 0.00001 2.04757 R16 2.63020 0.00009 -0.00011 0.00032 0.00022 2.63042 R17 2.04766 -0.00000 -0.00001 -0.00000 -0.00001 2.04765 R18 2.04912 0.00003 -0.00002 0.00006 0.00004 2.04917 R19 1.82274 -0.00003 0.00007 -0.00010 -0.00004 1.82270 R20 2.63545 -0.00018 0.00035 -0.00076 -0.00042 2.63504 R21 2.63857 0.00016 -0.00040 0.00080 0.00040 2.63898 R22 2.62996 0.00016 -0.00034 0.00075 0.00041 2.63037 R23 2.04868 0.00003 -0.00006 0.00009 0.00003 2.04871 R24 2.62939 -0.00018 0.00037 -0.00081 -0.00043 2.62896 R25 2.04771 0.00000 -0.00001 0.00001 0.00001 2.04772 R26 2.63130 0.00015 -0.00038 0.00078 0.00040 2.63170 R27 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R28 2.62860 -0.00014 0.00033 -0.00072 -0.00039 2.62821 R29 2.04807 0.00000 0.00000 0.00001 0.00001 2.04808 R30 2.04659 -0.00002 0.00005 -0.00011 -0.00006 2.04653 R31 1.82859 0.00034 -0.00044 0.00090 0.00046 1.82905 A1 1.97029 0.00008 -0.00106 0.00153 0.00047 1.97075 A2 1.90450 -0.00007 0.00015 -0.00066 -0.00052 1.90398 A3 1.87476 -0.00007 0.00086 -0.00060 0.00025 1.87502 A4 1.89969 0.00006 0.00002 0.00037 0.00038 1.90007 A5 1.90158 0.00001 -0.00023 0.00011 -0.00011 1.90147 A6 1.91248 -0.00002 0.00032 -0.00082 -0.00051 1.91197 A7 1.98658 0.00004 0.00058 -0.00011 0.00047 1.98705 A8 1.82057 -0.00001 0.00042 -0.00079 -0.00036 1.82020 A9 1.87969 -0.00001 -0.00060 0.00099 0.00039 1.88008 A10 1.95545 -0.00004 -0.00020 -0.00039 -0.00059 1.95486 A11 1.90930 0.00001 -0.00010 0.00030 0.00020 1.90950 A12 1.90857 0.00003 -0.00011 0.00000 -0.00011 1.90846 A13 2.10752 0.00006 -0.00016 0.00017 0.00000 2.10752 A14 2.10131 -0.00007 0.00028 -0.00040 -0.00012 2.10119 A15 2.07436 0.00001 -0.00011 0.00023 0.00012 2.07448 A16 2.10372 -0.00001 0.00007 -0.00011 -0.00004 2.10368 A17 2.08746 0.00001 0.00009 -0.00007 0.00002 2.08748 A18 2.09192 0.00000 -0.00017 0.00019 0.00002 2.09194 A19 2.09785 -0.00001 -0.00001 -0.00005 -0.00005 2.09780 A20 2.09029 0.00002 -0.00004 0.00017 0.00013 2.09043 A21 2.09503 -0.00001 0.00005 -0.00012 -0.00008 2.09496 A22 2.08832 0.00000 -0.00000 0.00006 0.00006 2.08838 A23 2.09735 -0.00001 0.00003 -0.00014 -0.00011 2.09724 A24 2.09751 0.00001 -0.00002 0.00008 0.00005 2.09756 A25 2.09520 -0.00000 -0.00002 0.00001 -0.00001 2.09519 A26 2.09664 0.00002 -0.00005 0.00015 0.00010 2.09674 A27 2.09134 -0.00002 0.00007 -0.00016 -0.00009 2.09125 A28 2.10689 -0.00000 0.00007 -0.00015 -0.00008 2.10682 A29 2.08680 0.00002 -0.00017 0.00038 0.00021 2.08701 A30 2.08950 -0.00002 0.00010 -0.00023 -0.00014 2.08936 A31 1.90053 0.00004 -0.00058 0.00066 0.00008 1.90061 A32 2.10294 -0.00006 0.00027 -0.00048 -0.00022 2.10272 A33 2.10550 0.00006 -0.00029 0.00046 0.00017 2.10567 A34 2.07472 0.00000 0.00002 0.00003 0.00005 2.07477 A35 2.10687 0.00001 -0.00008 0.00007 -0.00000 2.10687 A36 2.08678 0.00005 -0.00028 0.00070 0.00042 2.08720 A37 2.08953 -0.00006 0.00036 -0.00078 -0.00042 2.08911 A38 2.09533 0.00001 0.00002 -0.00002 0.00000 2.09533 A39 2.09139 -0.00005 0.00025 -0.00055 -0.00030 2.09108 A40 2.09644 0.00004 -0.00027 0.00057 0.00031 2.09674 A41 2.08770 -0.00001 0.00005 -0.00009 -0.00004 2.08767 A42 2.09741 0.00004 -0.00018 0.00046 0.00028 2.09769 A43 2.09805 -0.00003 0.00013 -0.00038 -0.00025 2.09780 A44 2.09794 0.00002 -0.00010 0.00019 0.00009 2.09802 A45 2.09531 -0.00005 0.00024 -0.00059 -0.00035 2.09496 A46 2.08993 0.00003 -0.00014 0.00040 0.00026 2.09019 A47 2.10376 -0.00002 0.00008 -0.00019 -0.00010 2.10365 A48 2.08626 -0.00003 0.00010 -0.00056 -0.00047 2.08579 A49 2.09302 0.00005 -0.00018 0.00075 0.00057 2.09360 A50 1.85615 -0.00025 0.00098 -0.00248 -0.00150 1.85465 D1 1.12346 -0.00002 0.00062 -0.00063 -0.00002 1.12344 D2 -3.02329 -0.00006 0.00100 -0.00172 -0.00072 -3.02401 D3 -0.99646 -0.00004 0.00081 -0.00165 -0.00085 -0.99731 D4 -3.04508 0.00007 0.00003 0.00038 0.00041 -3.04467 D5 -0.90864 0.00002 0.00040 -0.00070 -0.00029 -0.90894 D6 1.11819 0.00005 0.00021 -0.00064 -0.00043 1.11777 D7 -0.97315 -0.00003 0.00095 -0.00129 -0.00033 -0.97348 D8 1.16329 -0.00008 0.00133 -0.00238 -0.00104 1.16225 D9 -3.09306 -0.00005 0.00114 -0.00231 -0.00117 -3.09423 D10 -1.79829 0.00000 0.00355 -0.00058 0.00297 -1.79532 D11 1.33474 0.00003 0.00246 0.00101 0.00347 1.33821 D12 2.36752 -0.00001 0.00407 -0.00101 0.00306 2.37058 D13 -0.78264 0.00002 0.00298 0.00058 0.00356 -0.77908 D14 0.28286 -0.00003 0.00381 -0.00030 0.00351 0.28637 D15 -2.86729 -0.00000 0.00272 0.00129 0.00401 -2.86328 D16 0.73182 -0.00009 -0.00109 -0.00131 -0.00240 0.72942 D17 2.88893 0.00000 -0.00230 0.00039 -0.00191 2.88702 D18 -1.31641 0.00005 -0.00238 0.00027 -0.00211 -1.31852 D19 1.27306 -0.00002 -0.00206 -0.00150 -0.00356 1.26949 D20 -1.86621 -0.00002 -0.00290 -0.00127 -0.00416 -1.87037 D21 -0.78731 0.00001 -0.00287 -0.00013 -0.00300 -0.79030 D22 2.35661 0.00001 -0.00370 0.00011 -0.00360 2.35302 D23 -2.90676 -0.00001 -0.00252 -0.00008 -0.00260 -2.90936 D24 0.23716 -0.00001 -0.00335 0.00015 -0.00320 0.23396 D25 3.00002 -0.00007 -0.00545 -0.00118 -0.00663 2.99339 D26 -1.12644 -0.00006 -0.00458 -0.00205 -0.00663 -1.13307 D27 0.99343 -0.00006 -0.00493 -0.00192 -0.00685 0.98658 D28 -3.13321 0.00001 -0.00091 0.00069 -0.00021 -3.13342 D29 0.02265 -0.00000 -0.00045 0.00011 -0.00034 0.02231 D30 0.00610 0.00001 -0.00009 0.00046 0.00038 0.00647 D31 -3.12123 -0.00000 0.00037 -0.00012 0.00025 -3.12098 D32 3.13061 -0.00000 0.00093 -0.00069 0.00024 3.13085 D33 -0.00939 0.00000 0.00076 -0.00034 0.00043 -0.00896 D34 -0.00870 -0.00001 0.00012 -0.00046 -0.00035 -0.00905 D35 3.13448 0.00000 -0.00005 -0.00011 -0.00016 3.13433 D36 0.00024 -0.00001 0.00002 -0.00020 -0.00018 0.00006 D37 -3.13964 -0.00001 0.00001 -0.00014 -0.00013 -3.13977 D38 3.12754 0.00000 -0.00044 0.00038 -0.00006 3.12748 D39 -0.01234 0.00000 -0.00045 0.00044 -0.00001 -0.01235 D40 -0.00408 0.00000 0.00002 -0.00007 -0.00005 -0.00413 D41 -3.14054 0.00001 -0.00014 0.00030 0.00015 -3.14038 D42 3.13579 0.00000 0.00002 -0.00012 -0.00010 3.13569 D43 -0.00066 0.00001 -0.00014 0.00024 0.00010 -0.00056 D44 0.00150 0.00000 0.00001 0.00006 0.00008 0.00158 D45 -3.13503 0.00000 0.00004 0.00007 0.00011 -3.13492 D46 3.13795 -0.00000 0.00018 -0.00030 -0.00012 3.13783 D47 0.00142 -0.00000 0.00020 -0.00030 -0.00009 0.00133 D48 0.00497 0.00000 -0.00008 0.00020 0.00012 0.00509 D49 -3.13822 -0.00001 0.00009 -0.00015 -0.00007 -3.13829 D50 3.14151 0.00000 -0.00011 0.00020 0.00009 -3.14158 D51 -0.00168 -0.00001 0.00006 -0.00015 -0.00009 -0.00177 D52 3.12233 0.00003 -0.00138 0.00197 0.00059 3.12291 D53 -0.02078 0.00003 -0.00155 0.00204 0.00049 -0.02030 D54 -0.01085 0.00001 -0.00031 0.00040 0.00009 -0.01076 D55 3.12922 0.00000 -0.00047 0.00047 -0.00000 3.12922 D56 -3.12614 -0.00003 0.00123 -0.00155 -0.00033 -3.12647 D57 0.03388 -0.00003 0.00140 -0.00183 -0.00043 0.03345 D58 0.00702 0.00000 0.00015 0.00001 0.00016 0.00718 D59 -3.11614 -0.00000 0.00032 -0.00026 0.00006 -3.11608 D60 0.00666 -0.00001 0.00020 -0.00051 -0.00031 0.00635 D61 3.14062 0.00000 0.00008 -0.00011 -0.00003 3.14059 D62 -3.13341 -0.00001 0.00036 -0.00057 -0.00021 -3.13362 D63 0.00054 0.00001 0.00024 -0.00017 0.00007 0.00061 D64 0.00150 0.00001 0.00008 0.00019 0.00027 0.00178 D65 3.13604 0.00000 0.00025 -0.00023 0.00002 3.13606 D66 -3.13243 -0.00000 0.00020 -0.00021 -0.00001 -3.13243 D67 0.00211 -0.00001 0.00037 -0.00063 -0.00026 0.00185 D68 -0.00530 0.00000 -0.00024 0.00022 -0.00002 -0.00532 D69 3.13251 -0.00000 -0.00010 -0.00006 -0.00016 3.13234 D70 -3.13983 0.00001 -0.00041 0.00064 0.00023 -3.13960 D71 -0.00202 -0.00000 -0.00027 0.00036 0.00008 -0.00194 D72 0.00099 -0.00000 0.00012 -0.00032 -0.00020 0.00079 D73 3.12408 -0.00000 -0.00005 -0.00006 -0.00011 3.12397 D74 -3.13683 0.00000 -0.00002 -0.00004 -0.00005 -3.13688 D75 -0.01374 0.00001 -0.00018 0.00022 0.00004 -0.01370 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.015054 0.001800 NO RMS Displacement 0.003793 0.001200 NO Predicted change in Energy=-2.162544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154313 -0.010502 -0.017106 2 6 0 0.055736 -0.142636 1.520286 3 6 0 1.394068 -0.103225 2.224727 4 6 0 2.108013 1.092928 2.336052 5 6 0 3.342157 1.122030 2.975974 6 6 0 3.880117 -0.044803 3.513742 7 6 0 3.173934 -1.239067 3.411725 8 6 0 1.937275 -1.265126 2.773337 9 1 0 1.390059 -2.198390 2.699605 10 1 0 3.582290 -2.150175 3.832736 11 1 0 4.841339 -0.021313 4.013271 12 1 0 3.884514 2.056790 3.056790 13 1 0 1.688637 2.006172 1.931283 14 8 0 -0.794340 0.948108 1.916639 15 1 0 -1.010569 0.851803 2.851676 16 1 0 -0.444389 -1.091499 1.741949 17 6 0 0.881495 -1.168222 -0.661939 18 6 0 2.200834 -1.024610 -1.089813 19 6 0 2.882390 -2.093819 -1.664056 20 6 0 2.246142 -3.320634 -1.823759 21 6 0 0.925438 -3.470203 -1.408060 22 6 0 0.248230 -2.401369 -0.830760 23 1 0 -0.783865 -2.517410 -0.523924 24 1 0 0.420464 -4.420452 -1.537087 25 1 0 2.772990 -4.152999 -2.275213 26 1 0 3.907103 -1.965633 -1.992285 27 1 0 2.699829 -0.069025 -0.974914 28 8 0 -1.161918 0.070218 -0.564169 29 1 0 -1.664215 0.653134 0.022960 30 1 0 0.699050 0.916941 -0.232966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546205 0.000000 3 C 2.563475 1.512918 0.000000 4 C 3.251439 2.530600 1.397460 0.000000 5 C 4.517024 3.810377 2.420883 1.390488 0.000000 6 C 5.133193 4.313853 2.800966 2.412827 1.392873 7 C 4.731211 3.808262 2.422194 2.780550 2.406856 8 C 3.541131 2.523947 1.395013 2.404327 2.777277 9 H 3.700600 2.719804 2.148311 3.388274 3.861639 10 H 5.581264 4.670570 3.400591 3.864101 3.391023 11 H 6.181607 5.397378 3.884492 3.394947 2.151921 12 H 5.257084 4.675239 3.400047 2.145798 1.083725 13 H 3.196458 2.729956 2.149985 1.083388 2.146442 14 O 2.357593 1.438558 2.447315 2.936075 4.273529 15 H 3.214099 1.974466 2.662222 3.170106 4.362878 16 H 2.149714 1.095263 2.142355 3.411662 4.556365 17 C 1.511595 2.548688 3.119261 3.950329 4.953234 18 C 2.523363 3.491695 3.533553 4.028539 4.737225 19 C 3.807237 4.683707 4.615214 5.172608 5.664181 20 C 4.312391 5.106876 5.240991 6.066518 6.631436 21 C 3.807744 4.517110 4.975268 6.019885 6.793297 22 C 2.527270 3.265936 3.991291 5.069280 6.039697 23 H 2.724266 3.243959 4.257553 5.438470 6.520649 24 H 4.672134 5.270698 5.808407 6.945962 7.721601 25 H 5.395999 6.154047 6.208990 7.016104 7.464908 26 H 4.669829 5.522182 5.250438 5.596965 5.876770 27 H 2.720381 3.636298 3.455992 3.558493 4.176207 28 O 1.427676 2.423415 3.786963 4.488838 5.824569 29 H 1.936249 2.415257 3.843560 4.446743 5.831288 30 H 1.097035 2.147195 2.750280 2.935302 4.162375 6 7 8 9 10 6 C 0.000000 7 C 1.391175 0.000000 8 C 2.410813 1.391956 0.000000 9 H 3.391333 2.147003 1.084372 0.000000 10 H 2.150128 1.083570 2.147490 2.468236 0.000000 11 H 1.083526 2.150586 3.393832 4.286807 2.479889 12 H 2.150702 3.390218 3.860986 4.945346 4.288588 13 H 3.393119 3.863856 3.387073 4.284601 4.947390 14 O 5.038567 4.771395 3.618571 3.909615 5.694355 15 H 5.016078 4.711205 3.630057 3.884562 5.573931 16 H 4.789172 3.987755 2.601198 2.346809 4.659006 17 C 5.262140 4.674937 3.595162 3.552444 5.334851 18 C 4.997272 4.610505 3.879593 4.049049 5.235151 19 C 5.657165 5.155497 4.611988 4.612973 5.541459 20 C 6.472238 5.709992 5.045177 4.738474 5.928845 21 C 6.684880 5.767497 4.834280 4.325077 6.022232 22 C 6.133408 5.282931 4.139255 3.715972 5.738227 23 H 6.645995 5.726051 4.454745 3.901135 6.178888 24 H 7.525050 6.495656 5.553067 4.881315 6.632217 25 H 7.184359 6.402580 5.875891 5.521034 6.478682 26 H 5.831522 5.501705 5.204046 5.329495 5.836988 27 H 4.641303 4.564687 4.007684 4.444297 5.312572 28 O 6.485730 6.026738 4.746271 4.723494 6.838891 29 H 6.588800 6.202567 4.920877 4.962279 7.063905 30 H 5.008188 4.904812 3.915671 4.333907 5.852368 11 12 13 14 15 11 H 0.000000 12 H 2.479694 0.000000 13 H 4.287761 2.468036 0.000000 14 O 6.090691 4.941740 2.699054 0.000000 15 H 6.029632 5.045385 3.076590 0.964533 0.000000 16 H 5.851762 5.511800 3.765795 2.076772 2.308350 17 C 6.233246 5.766089 4.177686 3.733141 4.472795 18 C 5.832695 5.433610 4.309873 4.679897 5.419351 19 C 6.353331 6.365391 5.582243 5.965990 6.650087 20 C 7.189679 7.444509 6.541102 6.438732 7.062230 21 C 7.524623 7.696666 6.459440 5.790745 6.369710 22 C 7.087027 6.943399 5.397227 4.455799 5.072281 23 H 7.645885 7.452421 5.710000 4.238664 4.774690 24 H 8.348835 8.663603 7.412108 6.498108 7.007551 25 H 7.803457 8.259978 7.536964 7.504583 8.102368 26 H 6.381213 6.455506 6.007596 6.772972 7.455562 27 H 5.428658 4.709268 3.711459 4.648102 5.409045 28 O 7.549863 6.521065 4.254511 2.657106 3.507389 29 H 7.661572 6.477868 4.088279 2.104688 2.910044 30 H 6.005781 4.718996 2.617189 2.617630 3.527330 16 17 18 19 20 16 H 0.000000 17 C 2.746367 0.000000 18 C 3.875635 1.394402 0.000000 19 C 4.865488 2.421683 1.391934 0.000000 20 C 4.992221 2.800887 2.410904 1.391184 0.000000 21 C 4.178182 2.420277 2.776480 2.406164 1.392637 22 C 2.968890 1.396486 2.403172 2.779886 2.413037 23 H 2.698637 2.147738 3.384835 3.862739 3.393477 24 H 4.752049 3.399328 3.860248 3.389752 2.150554 25 H 5.988481 3.884495 3.394018 2.150746 1.083610 26 H 5.800353 3.399999 2.147402 1.083607 2.150168 27 H 4.279357 2.147679 1.084131 2.146633 3.391066 28 O 2.680040 2.391407 3.575339 4.716909 4.969841 29 H 2.736173 3.204226 4.357946 5.573454 5.872997 30 H 3.039996 2.136635 2.599839 3.984930 4.783426 21 22 23 24 25 21 C 0.000000 22 C 1.390788 0.000000 23 H 2.147377 1.082975 0.000000 24 H 1.083799 2.145987 2.469510 0.000000 25 H 2.152119 3.395448 4.288751 2.480068 0.000000 26 H 3.390484 3.863465 4.946284 4.288356 2.480088 27 H 3.860581 3.386878 4.281834 4.944336 4.286604 28 O 4.195686 2.858029 2.615409 4.859693 6.020526 29 H 5.075039 3.703548 3.335633 5.702711 6.933203 30 H 4.547431 3.401731 3.752128 5.501464 5.846050 26 27 28 29 30 26 H 0.000000 27 H 2.467727 0.000000 28 O 5.646165 3.886024 0.000000 29 H 6.477557 4.534550 0.967892 0.000000 30 H 4.657901 2.350687 2.071192 2.391676 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606901 1.469142 -0.509461 2 6 0 0.576788 1.464305 0.485329 3 6 0 1.518008 0.292783 0.310505 4 6 0 2.387412 0.231506 -0.781867 5 6 0 3.243721 -0.852076 -0.943245 6 6 0 3.242818 -1.890070 -0.014449 7 6 0 2.384032 -1.834896 1.078624 8 6 0 1.529879 -0.747685 1.239670 9 1 0 0.864910 -0.708757 2.095336 10 1 0 2.381288 -2.635130 1.809201 11 1 0 3.911101 -2.733655 -0.140110 12 1 0 3.914084 -0.886150 -1.794074 13 1 0 2.401907 1.042144 -1.500466 14 8 0 1.235379 2.723192 0.259699 15 1 0 1.907921 2.850119 0.939332 16 1 0 0.160795 1.448881 1.498400 17 6 0 -1.535910 0.291139 -0.324608 18 6 0 -1.486165 -0.792986 -1.200139 19 6 0 -2.323984 -1.890093 -1.021541 20 6 0 -3.229200 -1.910830 0.034653 21 6 0 -3.292356 -0.828108 0.908244 22 6 0 -2.451093 0.264939 0.729872 23 1 0 -2.514967 1.111794 1.401877 24 1 0 -4.000988 -0.833377 1.728265 25 1 0 -3.886032 -2.761546 0.172729 26 1 0 -2.273645 -2.724282 -1.711323 27 1 0 -0.788090 -0.779658 -2.029508 28 8 0 -1.352119 2.675405 -0.342618 29 1 0 -0.701127 3.383388 -0.234061 30 1 0 -0.185536 1.435035 -1.521772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7360357 0.4270303 0.3173048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1049.9528239957 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.52D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000427 -0.000096 -0.000263 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15147027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1031 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2225 96. Error on total polarization charges = 0.01515 SCF Done: E(RB3LYP) = -692.577505048 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037804 -0.000230190 0.000011950 2 6 0.000124238 -0.000112169 -0.000180180 3 6 -0.000053278 -0.000044067 -0.000013589 4 6 0.000068220 0.000048987 0.000036219 5 6 -0.000073552 0.000038956 -0.000049033 6 6 0.000001205 -0.000097921 0.000014136 7 6 0.000082195 0.000042716 0.000030024 8 6 -0.000062645 0.000067543 -0.000049540 9 1 0.000002802 -0.000017103 -0.000004030 10 1 -0.000005562 -0.000004927 0.000000068 11 1 -0.000000993 0.000005104 0.000006228 12 1 0.000007735 -0.000007765 0.000000442 13 1 0.000008308 -0.000015130 0.000007979 14 8 -0.000015509 0.000237026 0.000141737 15 1 -0.000070202 -0.000040082 -0.000037235 16 1 0.000031643 0.000027478 -0.000013191 17 6 0.000094836 0.000084571 0.000069973 18 6 -0.000117550 0.000045063 0.000033435 19 6 -0.000008873 -0.000113414 -0.000045842 20 6 0.000100936 0.000067246 -0.000015481 21 6 -0.000084704 0.000042886 0.000043494 22 6 -0.000010883 -0.000075790 -0.000036408 23 1 0.000011491 -0.000008287 0.000011098 24 1 0.000009855 -0.000001803 -0.000010880 25 1 -0.000014343 -0.000008956 -0.000001767 26 1 0.000001924 0.000017966 0.000011141 27 1 0.000024756 0.000001323 0.000001423 28 8 0.000038365 -0.000063799 -0.000172942 29 1 -0.000046255 0.000097533 0.000123769 30 1 -0.000081967 0.000017003 0.000087004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237026 RMS 0.000068329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229225 RMS 0.000035299 Search for a local minimum. Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -2.83D-06 DEPred=-2.16D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.0454D+00 5.2405D-02 Trust test= 1.31D+00 RLast= 1.75D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00188 0.00299 0.00478 0.00774 0.00798 Eigenvalues --- 0.01500 0.01752 0.02104 0.02146 0.02159 Eigenvalues --- 0.02171 0.02180 0.02187 0.02191 0.02195 Eigenvalues --- 0.02197 0.02199 0.02199 0.02202 0.02203 Eigenvalues --- 0.02209 0.02241 0.02274 0.04894 0.05338 Eigenvalues --- 0.05618 0.06066 0.08083 0.08739 0.14611 Eigenvalues --- 0.15642 0.15984 0.15996 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16017 0.16118 Eigenvalues --- 0.16976 0.17665 0.18876 0.19559 0.21895 Eigenvalues --- 0.21996 0.22002 0.22036 0.22573 0.23264 Eigenvalues --- 0.23687 0.23980 0.25445 0.29742 0.30795 Eigenvalues --- 0.31458 0.34209 0.34737 0.35368 0.35424 Eigenvalues --- 0.35537 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35579 0.35709 0.35758 0.40318 0.41614 Eigenvalues --- 0.42429 0.42625 0.42720 0.43096 0.45365 Eigenvalues --- 0.46354 0.46693 0.46840 0.46913 0.47044 Eigenvalues --- 0.47150 0.47160 0.54448 0.54939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-2.56763717D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96788 -0.49669 -0.78304 0.29448 0.04328 RFO-DIIS coefs: -0.02591 Iteration 1 RMS(Cart)= 0.00285886 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92190 -0.00013 -0.00234 0.00153 -0.00081 2.92109 R2 2.85650 -0.00006 -0.00029 0.00013 -0.00016 2.85634 R3 2.69792 0.00003 0.00166 -0.00118 0.00048 2.69839 R4 2.07310 -0.00004 -0.00022 0.00010 -0.00012 2.07297 R5 2.85900 -0.00003 0.00000 -0.00016 -0.00016 2.85884 R6 2.71848 0.00023 0.00126 -0.00038 0.00088 2.71936 R7 2.06975 -0.00004 -0.00042 0.00025 -0.00017 2.06958 R8 2.64082 0.00005 0.00030 -0.00010 0.00020 2.64101 R9 2.63619 -0.00005 -0.00041 0.00018 -0.00023 2.63596 R10 2.62764 -0.00004 -0.00030 0.00008 -0.00022 2.62742 R11 2.04731 -0.00002 -0.00010 0.00007 -0.00004 2.04727 R12 2.63215 0.00005 0.00034 -0.00011 0.00022 2.63237 R13 2.04794 -0.00000 -0.00002 0.00001 -0.00001 2.04793 R14 2.62894 -0.00006 -0.00041 0.00018 -0.00023 2.62871 R15 2.04757 0.00000 0.00002 -0.00001 0.00001 2.04758 R16 2.63042 0.00005 0.00045 -0.00023 0.00022 2.63064 R17 2.04765 0.00000 0.00001 -0.00001 -0.00001 2.04765 R18 2.04917 0.00001 0.00006 -0.00002 0.00004 2.04921 R19 1.82270 -0.00002 -0.00016 0.00012 -0.00003 1.82267 R20 2.63504 -0.00006 -0.00088 0.00057 -0.00031 2.63472 R21 2.63898 0.00005 0.00073 -0.00043 0.00029 2.63927 R22 2.63037 0.00006 0.00079 -0.00047 0.00032 2.63069 R23 2.04871 0.00001 0.00006 -0.00005 0.00001 2.04872 R24 2.62896 -0.00007 -0.00082 0.00049 -0.00033 2.62862 R25 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 R26 2.63170 0.00005 0.00076 -0.00047 0.00029 2.63199 R27 2.04773 0.00000 -0.00001 0.00002 0.00000 2.04773 R28 2.62821 -0.00005 -0.00086 0.00057 -0.00029 2.62792 R29 2.04808 -0.00000 0.00003 -0.00003 0.00000 2.04809 R30 2.04653 -0.00001 -0.00009 0.00008 -0.00002 2.04651 R31 1.82905 0.00016 0.00106 -0.00062 0.00043 1.82948 A1 1.97075 0.00001 0.00126 -0.00083 0.00044 1.97119 A2 1.90398 0.00003 -0.00067 0.00049 -0.00018 1.90380 A3 1.87502 -0.00007 -0.00045 0.00013 -0.00032 1.87470 A4 1.90007 0.00001 0.00037 -0.00003 0.00034 1.90041 A5 1.90147 0.00004 0.00012 0.00015 0.00027 1.90174 A6 1.91197 -0.00002 -0.00069 0.00010 -0.00059 1.91139 A7 1.98705 -0.00001 0.00053 -0.00000 0.00053 1.98758 A8 1.82020 0.00005 -0.00048 0.00047 -0.00001 1.82020 A9 1.88008 -0.00003 0.00014 -0.00021 -0.00008 1.88000 A10 1.95486 -0.00003 0.00003 -0.00058 -0.00055 1.95431 A11 1.90950 0.00001 0.00018 -0.00010 0.00008 1.90958 A12 1.90846 0.00001 -0.00046 0.00048 0.00002 1.90848 A13 2.10752 0.00005 0.00029 -0.00021 0.00008 2.10760 A14 2.10119 -0.00003 -0.00036 0.00031 -0.00005 2.10114 A15 2.07448 -0.00002 0.00006 -0.00010 -0.00003 2.07445 A16 2.10368 -0.00000 -0.00005 0.00005 -0.00000 2.10368 A17 2.08748 0.00000 -0.00006 0.00010 0.00004 2.08752 A18 2.09194 -0.00000 0.00011 -0.00015 -0.00004 2.09190 A19 2.09780 0.00001 -0.00002 0.00003 0.00001 2.09781 A20 2.09043 0.00000 0.00021 -0.00010 0.00010 2.09053 A21 2.09496 -0.00001 -0.00019 0.00007 -0.00012 2.09484 A22 2.08838 -0.00001 0.00006 -0.00006 -0.00000 2.08838 A23 2.09724 -0.00000 -0.00013 0.00005 -0.00008 2.09716 A24 2.09756 0.00001 0.00007 0.00001 0.00008 2.09764 A25 2.09519 -0.00000 -0.00005 0.00002 -0.00004 2.09515 A26 2.09674 0.00001 0.00012 -0.00001 0.00011 2.09685 A27 2.09125 -0.00000 -0.00006 -0.00001 -0.00007 2.09117 A28 2.10682 0.00002 -0.00001 0.00007 0.00006 2.10687 A29 2.08701 -0.00000 0.00034 -0.00024 0.00010 2.08711 A30 2.08936 -0.00002 -0.00032 0.00017 -0.00016 2.08920 A31 1.90061 0.00001 0.00034 -0.00048 -0.00014 1.90047 A32 2.10272 -0.00001 -0.00068 0.00071 0.00004 2.10276 A33 2.10567 0.00001 0.00048 -0.00053 -0.00004 2.10562 A34 2.07477 -0.00000 0.00020 -0.00019 0.00001 2.07478 A35 2.10687 0.00001 -0.00007 0.00008 0.00001 2.10688 A36 2.08720 0.00002 0.00093 -0.00065 0.00028 2.08748 A37 2.08911 -0.00002 -0.00086 0.00057 -0.00028 2.08883 A38 2.09533 0.00000 -0.00000 0.00001 0.00000 2.09534 A39 2.09108 -0.00002 -0.00069 0.00044 -0.00025 2.09083 A40 2.09674 0.00002 0.00069 -0.00044 0.00025 2.09699 A41 2.08767 -0.00001 -0.00006 0.00003 -0.00003 2.08764 A42 2.09769 0.00002 0.00061 -0.00034 0.00027 2.09796 A43 2.09780 -0.00001 -0.00055 0.00031 -0.00024 2.09756 A44 2.09802 0.00001 0.00017 -0.00012 0.00005 2.09808 A45 2.09496 -0.00002 -0.00065 0.00039 -0.00026 2.09470 A46 2.09019 0.00001 0.00048 -0.00027 0.00021 2.09040 A47 2.10365 -0.00001 -0.00024 0.00019 -0.00005 2.10360 A48 2.08579 0.00001 -0.00076 0.00057 -0.00020 2.08560 A49 2.09360 -0.00000 0.00100 -0.00075 0.00025 2.09384 A50 1.85465 -0.00008 -0.00353 0.00253 -0.00100 1.85365 D1 1.12344 -0.00003 -0.00144 -0.00044 -0.00189 1.12156 D2 -3.02401 -0.00004 -0.00143 -0.00084 -0.00227 -3.02628 D3 -0.99731 -0.00001 -0.00212 -0.00016 -0.00228 -0.99959 D4 -3.04467 0.00002 -0.00061 -0.00068 -0.00129 -3.04596 D5 -0.90894 0.00001 -0.00059 -0.00108 -0.00167 -0.91061 D6 1.11777 0.00003 -0.00128 -0.00040 -0.00168 1.11608 D7 -0.97348 -0.00004 -0.00205 -0.00022 -0.00227 -0.97575 D8 1.16225 -0.00005 -0.00203 -0.00062 -0.00265 1.15960 D9 -3.09423 -0.00002 -0.00273 0.00006 -0.00266 -3.09690 D10 -1.79532 0.00002 0.00216 -0.00165 0.00051 -1.79480 D11 1.33821 0.00004 0.00322 -0.00205 0.00117 1.33938 D12 2.37058 -0.00003 0.00192 -0.00170 0.00022 2.37080 D13 -0.77908 -0.00002 0.00298 -0.00211 0.00087 -0.77821 D14 0.28637 -0.00003 0.00247 -0.00190 0.00057 0.28694 D15 -2.86328 -0.00002 0.00353 -0.00231 0.00122 -2.86206 D16 0.72942 -0.00004 -0.00065 0.00011 -0.00053 0.72889 D17 2.88702 -0.00000 0.00073 -0.00062 0.00011 2.88712 D18 -1.31852 0.00004 0.00068 -0.00039 0.00029 -1.31823 D19 1.26949 0.00003 -0.00291 0.00083 -0.00207 1.26742 D20 -1.87037 0.00003 -0.00272 0.00034 -0.00238 -1.87275 D21 -0.79030 -0.00001 -0.00267 0.00064 -0.00203 -0.79234 D22 2.35302 -0.00001 -0.00249 0.00015 -0.00234 2.35067 D23 -2.90936 -0.00001 -0.00224 0.00049 -0.00176 -2.91111 D24 0.23396 -0.00001 -0.00206 -0.00000 -0.00206 0.23189 D25 2.99339 -0.00005 -0.00621 -0.00279 -0.00901 2.98438 D26 -1.13307 -0.00005 -0.00586 -0.00282 -0.00868 -1.14176 D27 0.98658 -0.00005 -0.00593 -0.00300 -0.00893 0.97766 D28 -3.13342 0.00001 0.00056 -0.00073 -0.00016 -3.13358 D29 0.02231 0.00000 0.00018 -0.00031 -0.00013 0.02218 D30 0.00647 0.00000 0.00039 -0.00025 0.00014 0.00661 D31 -3.12098 -0.00000 0.00001 0.00017 0.00017 -3.12081 D32 3.13085 -0.00000 -0.00061 0.00090 0.00029 3.13114 D33 -0.00896 -0.00000 0.00018 0.00022 0.00040 -0.00856 D34 -0.00905 0.00000 -0.00043 0.00042 -0.00001 -0.00906 D35 3.13433 0.00000 0.00035 -0.00026 0.00010 3.13442 D36 0.00006 -0.00000 -0.00017 0.00000 -0.00017 -0.00011 D37 -3.13977 -0.00000 -0.00015 -0.00000 -0.00015 -3.13992 D38 3.12748 0.00000 0.00020 -0.00041 -0.00020 3.12727 D39 -0.01235 0.00000 0.00023 -0.00041 -0.00019 -0.01254 D40 -0.00413 0.00000 -0.00000 0.00007 0.00007 -0.00406 D41 -3.14038 0.00000 0.00012 0.00005 0.00017 -3.14021 D42 3.13569 0.00000 -0.00002 0.00007 0.00005 3.13575 D43 -0.00056 0.00000 0.00010 0.00006 0.00016 -0.00040 D44 0.00158 0.00000 -0.00004 0.00011 0.00006 0.00164 D45 -3.13492 -0.00000 -0.00019 0.00023 0.00004 -3.13488 D46 3.13783 -0.00000 -0.00017 0.00012 -0.00004 3.13779 D47 0.00133 -0.00000 -0.00031 0.00025 -0.00006 0.00127 D48 0.00509 -0.00000 0.00026 -0.00035 -0.00009 0.00500 D49 -3.13829 -0.00001 -0.00052 0.00033 -0.00020 -3.13849 D50 -3.14158 -0.00000 0.00041 -0.00048 -0.00007 3.14154 D51 -0.00177 -0.00000 -0.00038 0.00020 -0.00018 -0.00195 D52 3.12291 0.00001 0.00119 -0.00054 0.00064 3.12356 D53 -0.02030 0.00001 0.00151 -0.00089 0.00062 -0.01967 D54 -0.01076 0.00000 0.00014 -0.00014 0.00000 -0.01076 D55 3.12922 0.00000 0.00046 -0.00048 -0.00002 3.12920 D56 -3.12647 -0.00002 -0.00096 0.00032 -0.00065 -3.12712 D57 0.03345 -0.00002 -0.00077 -0.00001 -0.00078 0.03267 D58 0.00718 -0.00000 0.00007 -0.00008 -0.00000 0.00718 D59 -3.11608 -0.00000 0.00027 -0.00040 -0.00014 -3.11621 D60 0.00635 0.00000 -0.00012 0.00010 -0.00002 0.00633 D61 3.14059 0.00000 0.00011 0.00001 0.00012 3.14070 D62 -3.13362 0.00000 -0.00045 0.00045 0.00000 -3.13362 D63 0.00061 0.00000 -0.00022 0.00035 0.00014 0.00075 D64 0.00178 -0.00000 -0.00012 0.00016 0.00004 0.00181 D65 3.13606 -0.00000 -0.00026 0.00024 -0.00002 3.13604 D66 -3.13243 -0.00000 -0.00034 0.00024 -0.00010 -3.13253 D67 0.00185 -0.00000 -0.00049 0.00033 -0.00016 0.00169 D68 -0.00532 0.00000 0.00034 -0.00037 -0.00004 -0.00536 D69 3.13234 -0.00000 0.00000 -0.00009 -0.00008 3.13226 D70 -3.13960 0.00000 0.00047 -0.00046 0.00001 -3.13959 D71 -0.00194 -0.00000 0.00014 -0.00017 -0.00003 -0.00197 D72 0.00079 0.00000 -0.00031 0.00034 0.00002 0.00082 D73 3.12397 0.00000 -0.00053 0.00068 0.00015 3.12412 D74 -3.13688 0.00000 0.00002 0.00005 0.00007 -3.13681 D75 -0.01370 0.00000 -0.00019 0.00039 0.00020 -0.01350 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010519 0.001800 NO RMS Displacement 0.002859 0.001200 NO Predicted change in Energy=-1.252894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153457 -0.011132 -0.016580 2 6 0 0.055890 -0.142173 1.520538 3 6 0 1.394300 -0.103339 2.224685 4 6 0 2.110440 1.091894 2.333073 5 6 0 3.344510 1.120369 2.972915 6 6 0 3.880325 -0.046138 3.513829 7 6 0 3.172024 -1.239262 3.414876 8 6 0 1.935311 -1.264687 2.776313 9 1 0 1.386558 -2.197251 2.704871 10 1 0 3.578556 -2.150064 3.838303 11 1 0 4.841509 -0.022998 4.013458 12 1 0 3.888687 2.054267 3.051359 13 1 0 1.692744 2.004892 1.926069 14 8 0 -0.792990 0.950092 1.916959 15 1 0 -1.015194 0.850075 2.850185 16 1 0 -0.445076 -1.090289 1.743054 17 6 0 0.881518 -1.168153 -0.661480 18 6 0 2.200404 -1.023353 -1.089811 19 6 0 2.882617 -2.091900 -1.664914 20 6 0 2.247338 -3.318986 -1.824868 21 6 0 0.926777 -3.469743 -1.408629 22 6 0 0.249038 -2.401837 -0.830600 23 1 0 -0.782790 -2.518628 -0.523186 24 1 0 0.422670 -4.420403 -1.538036 25 1 0 2.774391 -4.150899 -2.276919 26 1 0 3.907119 -1.962544 -1.993344 27 1 0 2.698963 -0.067545 -0.974832 28 8 0 -1.163477 0.068426 -0.562783 29 1 0 -1.665139 0.651325 0.025283 30 1 0 0.696643 0.916995 -0.233088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545776 0.000000 3 C 2.563486 1.512835 0.000000 4 C 3.250741 2.530674 1.397565 0.000000 5 C 4.516657 3.810305 2.420873 1.390373 0.000000 6 C 5.133669 4.313784 2.800979 2.412840 1.392991 7 C 4.732329 3.808203 2.422226 2.780566 2.406852 8 C 3.542126 2.523734 1.394889 2.404289 2.777225 9 H 3.702155 2.719681 2.148279 3.388320 3.861608 10 H 5.582693 4.670421 3.400562 3.864114 3.391077 11 H 6.182166 5.397314 3.884510 3.394911 2.151982 12 H 5.256431 4.675264 3.400091 2.145753 1.083720 13 H 3.194940 2.730135 2.150088 1.083369 2.146299 14 O 2.357602 1.439024 2.447171 2.936522 4.273516 15 H 3.213373 1.974775 2.665691 3.177337 4.369799 16 H 2.149218 1.095173 2.142275 3.411848 4.556372 17 C 1.511511 2.548627 3.118769 3.947836 4.951008 18 C 2.523174 3.491324 3.533003 4.024736 4.733948 19 C 3.807219 4.683901 4.615023 5.168820 5.660519 20 C 4.312325 5.107478 5.240891 6.063257 6.628000 21 C 3.807600 4.517874 4.975160 6.017469 6.790617 22 C 2.527299 3.266686 3.991175 5.067524 6.037764 23 H 2.724105 3.244646 4.257245 5.437358 6.519173 24 H 4.672149 5.271874 5.808543 6.944025 7.719195 25 H 5.395934 6.154739 6.209012 7.012827 7.461371 26 H 4.669646 5.522055 5.250017 5.592454 5.872360 27 H 2.720483 3.635695 3.455479 3.554278 4.172837 28 O 1.427929 2.423105 3.787044 4.489098 5.824919 29 H 1.935948 2.413995 3.842792 4.446908 5.831391 30 H 1.096971 2.146533 2.751082 2.935063 4.163053 6 7 8 9 10 6 C 0.000000 7 C 1.391052 0.000000 8 C 2.410782 1.392073 0.000000 9 H 3.391249 2.147029 1.084393 0.000000 10 H 2.150081 1.083568 2.147550 2.468147 0.000000 11 H 1.083531 2.150530 3.393863 4.286777 2.479947 12 H 2.150732 3.390145 3.860930 4.945311 4.288573 13 H 3.393114 3.863852 3.387020 4.284657 4.947382 14 O 5.038089 4.770572 3.617646 3.908580 5.693237 15 H 5.020929 4.713491 3.630862 3.882747 5.574922 16 H 4.789049 3.987555 2.600823 2.346346 4.658627 17 C 5.261650 4.676340 3.596974 3.556182 5.337248 18 C 4.997058 4.613336 3.882710 4.054626 5.239760 19 C 5.656849 5.158974 4.615861 4.619990 5.547351 20 C 6.471466 5.712724 5.048602 4.745289 5.933804 21 C 6.683944 5.769088 4.836647 4.330303 6.025262 22 C 6.132668 5.283889 4.140827 3.719591 5.740011 23 H 6.644948 5.725876 4.455013 3.902526 6.178978 24 H 7.524022 6.496918 5.555200 4.886077 6.634688 25 H 7.183656 6.405644 5.879578 5.528206 6.484286 26 H 5.831148 5.505665 5.208135 5.336810 5.843905 27 H 4.641567 4.567958 4.010910 4.449524 5.317596 28 O 6.486280 6.027303 4.746498 4.723720 6.839454 29 H 6.588519 6.201758 4.919605 4.960588 7.062807 30 H 5.010273 4.907605 3.917975 4.336601 5.855638 11 12 13 14 15 11 H 0.000000 12 H 2.479624 0.000000 13 H 4.287687 2.467971 0.000000 14 O 6.090139 4.942080 2.700288 0.000000 15 H 6.034603 5.053573 3.085534 0.964515 0.000000 16 H 5.851652 5.511932 3.766154 2.077124 2.305599 17 C 6.232813 5.763005 4.173933 3.733535 4.472421 18 C 5.832624 5.428751 4.303896 4.679269 5.419721 19 C 6.353072 6.359726 5.576259 5.966038 6.650885 20 C 7.188833 7.439319 6.536114 6.439712 7.062670 21 C 7.523577 7.692795 6.455893 5.792415 6.369425 22 C 7.086223 6.940714 5.394699 4.457615 5.071626 23 H 7.644740 7.450600 5.708708 4.241041 4.773028 24 H 8.347598 8.660091 7.409287 6.500542 7.007273 25 H 7.802653 8.254471 7.531855 7.505660 8.102956 26 H 6.380956 6.448577 6.000485 6.772367 7.456526 27 H 5.429137 4.704014 3.704416 4.646695 5.409967 28 O 7.550510 6.521499 4.254678 2.657766 3.504470 29 H 7.661379 6.478454 4.089072 2.104364 2.905512 30 H 6.008049 4.719123 2.614899 2.615875 3.527242 16 17 18 19 20 16 H 0.000000 17 C 2.747308 0.000000 18 C 3.876618 1.394236 0.000000 19 C 4.867341 2.421691 1.392103 0.000000 20 C 4.994622 2.800896 2.410901 1.391008 0.000000 21 C 4.180536 2.420247 2.776436 2.406126 1.392790 22 C 2.970799 1.396642 2.403172 2.779906 2.413075 23 H 2.700008 2.147750 3.384724 3.862752 3.393616 24 H 4.754808 3.399415 3.860206 3.389596 2.150535 25 H 5.991033 3.884506 3.394147 2.150753 1.083611 26 H 5.801992 3.399880 2.147401 1.083608 2.150161 27 H 4.279940 2.147704 1.084135 2.146615 3.390928 28 O 2.678732 2.391834 3.575672 4.717263 4.970018 29 H 2.733590 3.204310 4.357798 5.573521 5.873151 30 H 3.039383 2.136712 2.600042 3.985230 4.783509 21 22 23 24 25 21 C 0.000000 22 C 1.390636 0.000000 23 H 2.147382 1.082965 0.000000 24 H 1.083801 2.145978 2.469779 0.000000 25 H 2.152110 3.395359 4.288756 2.479752 0.000000 26 H 3.390573 3.863484 4.946297 4.288328 2.480400 27 H 3.860540 3.387012 4.281868 4.944297 4.286595 28 O 4.195623 2.858168 2.615212 4.859688 6.020612 29 H 5.075168 3.703838 3.335859 5.703099 6.933319 30 H 4.547343 3.401767 3.751850 5.501433 5.846181 26 27 28 29 30 26 H 0.000000 27 H 2.467393 0.000000 28 O 5.646440 3.886735 0.000000 29 H 6.477440 4.534577 0.968121 0.000000 30 H 4.658048 2.351338 2.070945 2.390680 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607708 1.469286 -0.508783 2 6 0 0.576913 1.464893 0.484231 3 6 0 1.517891 0.293218 0.309848 4 6 0 2.384578 0.229354 -0.784667 5 6 0 3.240738 -0.854293 -0.945399 6 6 0 3.242694 -1.889863 -0.013724 7 6 0 2.386861 -1.832064 1.081372 8 6 0 1.532616 -0.744665 1.241673 9 1 0 0.869804 -0.703877 2.098951 10 1 0 2.386302 -2.630245 1.814192 11 1 0 3.911070 -2.733453 -0.138900 12 1 0 3.908867 -0.890550 -1.797887 13 1 0 2.397033 1.038100 -1.505404 14 8 0 1.236183 2.723529 0.256219 15 1 0 1.904072 2.854495 0.939636 16 1 0 0.162157 1.450912 1.497733 17 6 0 -1.535802 0.290668 -0.323934 18 6 0 -1.485965 -0.792888 -1.199901 19 6 0 -2.323626 -1.890395 -1.021704 20 6 0 -3.228554 -1.911863 0.034491 21 6 0 -3.291811 -0.829445 0.908696 22 6 0 -2.450915 0.263768 0.730795 23 1 0 -2.514614 1.110323 1.403179 24 1 0 -4.000448 -0.835476 1.728709 25 1 0 -3.885313 -2.762654 0.172464 26 1 0 -2.272935 -2.724152 -1.711983 27 1 0 -0.788125 -0.779268 -2.029469 28 8 0 -1.353252 2.675467 -0.340638 29 1 0 -0.701493 3.383102 -0.232371 30 1 0 -0.187286 1.436518 -1.521460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7357913 0.4270330 0.3173564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1049.9336395049 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.52D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 -0.000175 -0.000106 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15174003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2215 64. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2248 39. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577506526 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047201 -0.000108613 -0.000106886 2 6 0.000021367 0.000019683 0.000006191 3 6 -0.000017397 0.000012363 -0.000014434 4 6 0.000006018 0.000007152 0.000006143 5 6 -0.000007953 -0.000013834 -0.000002485 6 6 0.000010447 -0.000007449 0.000006637 7 6 0.000008533 0.000001628 -0.000000914 8 6 0.000015780 0.000000462 -0.000013482 9 1 -0.000001224 -0.000002428 -0.000002971 10 1 0.000000049 -0.000004011 0.000000644 11 1 -0.000001494 0.000000392 0.000001287 12 1 0.000001103 -0.000000395 0.000000392 13 1 -0.000001676 -0.000008691 0.000003230 14 8 0.000011395 0.000068374 0.000042103 15 1 -0.000040055 -0.000028179 -0.000016685 16 1 0.000003805 0.000003240 0.000013984 17 6 -0.000035133 0.000017028 0.000031479 18 6 0.000021317 -0.000022615 -0.000036561 19 6 -0.000000326 0.000033327 0.000021188 20 6 -0.000025489 -0.000016999 -0.000007409 21 6 0.000022581 -0.000022311 -0.000008335 22 6 0.000000218 0.000054245 0.000024686 23 1 0.000003774 -0.000022846 -0.000004193 24 1 -0.000005405 0.000005235 0.000000603 25 1 0.000001875 0.000004136 -0.000003355 26 1 0.000000445 0.000000499 0.000000667 27 1 -0.000000219 0.000006907 0.000007445 28 8 0.000055911 0.000021771 0.000026166 29 1 0.000007621 -0.000016435 -0.000023077 30 1 -0.000008667 0.000018365 0.000047943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108613 RMS 0.000025452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059269 RMS 0.000014235 Search for a local minimum. Step number 20 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.48D-06 DEPred=-1.25D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 5.0454D+00 5.3396D-02 Trust test= 1.18D+00 RLast= 1.78D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00186 0.00314 0.00387 0.00653 0.00804 Eigenvalues --- 0.01488 0.01770 0.02108 0.02141 0.02159 Eigenvalues --- 0.02171 0.02179 0.02186 0.02191 0.02194 Eigenvalues --- 0.02197 0.02198 0.02199 0.02201 0.02203 Eigenvalues --- 0.02209 0.02240 0.02271 0.04853 0.05360 Eigenvalues --- 0.05520 0.06140 0.07942 0.08545 0.14786 Eigenvalues --- 0.15645 0.15990 0.15993 0.15997 0.15999 Eigenvalues --- 0.16001 0.16001 0.16010 0.16021 0.16168 Eigenvalues --- 0.17185 0.17765 0.19144 0.19393 0.21853 Eigenvalues --- 0.21994 0.22005 0.22032 0.22264 0.23257 Eigenvalues --- 0.23683 0.23917 0.25343 0.30298 0.31422 Eigenvalues --- 0.31556 0.34242 0.34741 0.35366 0.35418 Eigenvalues --- 0.35536 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35579 0.35705 0.35756 0.40653 0.40723 Eigenvalues --- 0.42430 0.42615 0.42726 0.43155 0.45458 Eigenvalues --- 0.46349 0.46691 0.46855 0.46898 0.47021 Eigenvalues --- 0.47128 0.47165 0.54557 0.56142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-8.04250112D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03787 -1.61663 0.71155 -0.19942 0.04574 RFO-DIIS coefs: 0.01781 0.00308 Iteration 1 RMS(Cart)= 0.00228708 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92109 0.00002 -0.00084 0.00074 -0.00010 2.92099 R2 2.85634 -0.00004 -0.00028 0.00008 -0.00020 2.85615 R3 2.69839 -0.00006 0.00053 -0.00055 -0.00003 2.69837 R4 2.07297 0.00000 -0.00013 0.00012 -0.00002 2.07296 R5 2.85884 0.00000 -0.00002 -0.00003 -0.00005 2.85880 R6 2.71936 0.00005 0.00074 -0.00045 0.00029 2.71965 R7 2.06958 -0.00000 -0.00018 0.00013 -0.00005 2.06952 R8 2.64101 -0.00000 0.00015 -0.00011 0.00004 2.64106 R9 2.63596 0.00001 -0.00016 0.00013 -0.00003 2.63593 R10 2.62742 0.00000 -0.00014 0.00009 -0.00005 2.62737 R11 2.04727 -0.00001 -0.00005 0.00003 -0.00002 2.04725 R12 2.63237 0.00000 0.00017 -0.00011 0.00006 2.63243 R13 2.04793 0.00000 -0.00001 0.00001 0.00000 2.04794 R14 2.62871 -0.00001 -0.00021 0.00014 -0.00007 2.62864 R15 2.04758 -0.00000 0.00001 -0.00001 0.00000 2.04758 R16 2.63064 0.00001 0.00020 -0.00014 0.00006 2.63070 R17 2.04765 0.00000 0.00001 -0.00000 0.00000 2.04765 R18 2.04921 0.00000 0.00003 -0.00001 0.00001 2.04922 R19 1.82267 -0.00000 -0.00006 0.00003 -0.00003 1.82264 R20 2.63472 0.00001 -0.00031 0.00028 -0.00003 2.63469 R21 2.63927 -0.00002 0.00029 -0.00026 0.00003 2.63930 R22 2.63069 -0.00002 0.00030 -0.00026 0.00003 2.63073 R23 2.04872 0.00001 0.00002 -0.00001 0.00000 2.04872 R24 2.62862 0.00002 -0.00031 0.00027 -0.00004 2.62859 R25 2.04772 -0.00000 -0.00000 0.00000 -0.00000 2.04772 R26 2.63199 -0.00001 0.00029 -0.00025 0.00004 2.63203 R27 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R28 2.62792 0.00002 -0.00030 0.00027 -0.00003 2.62789 R29 2.04809 -0.00000 0.00000 -0.00001 -0.00000 2.04808 R30 2.04651 -0.00000 -0.00001 0.00001 0.00000 2.04651 R31 1.82948 -0.00003 0.00044 -0.00036 0.00008 1.82956 A1 1.97119 -0.00001 0.00062 -0.00048 0.00014 1.97132 A2 1.90380 0.00004 0.00001 0.00001 0.00002 1.90382 A3 1.87470 -0.00004 -0.00072 0.00033 -0.00039 1.87431 A4 1.90041 -0.00001 0.00013 -0.00006 0.00008 1.90049 A5 1.90174 0.00003 0.00037 -0.00015 0.00022 1.90195 A6 1.91139 -0.00000 -0.00046 0.00039 -0.00007 1.91131 A7 1.98758 -0.00005 0.00015 -0.00015 0.00000 1.98758 A8 1.82020 0.00003 0.00008 -0.00007 0.00001 1.82021 A9 1.88000 -0.00000 -0.00015 0.00013 -0.00002 1.87998 A10 1.95431 0.00002 -0.00004 0.00003 -0.00001 1.95430 A11 1.90958 0.00001 -0.00002 0.00003 0.00001 1.90960 A12 1.90848 -0.00001 -0.00003 0.00003 0.00000 1.90848 A13 2.10760 0.00003 0.00017 -0.00006 0.00011 2.10771 A14 2.10114 -0.00001 -0.00011 0.00006 -0.00005 2.10109 A15 2.07445 -0.00001 -0.00006 0.00000 -0.00006 2.07439 A16 2.10368 -0.00000 -0.00001 0.00001 0.00000 2.10368 A17 2.08752 -0.00000 -0.00001 0.00000 -0.00001 2.08750 A18 2.09190 0.00001 0.00002 -0.00001 0.00001 2.09191 A19 2.09781 0.00001 0.00005 -0.00000 0.00005 2.09786 A20 2.09053 -0.00001 0.00007 -0.00006 0.00001 2.09054 A21 2.09484 -0.00001 -0.00012 0.00006 -0.00006 2.09479 A22 2.08838 -0.00001 -0.00002 -0.00001 -0.00003 2.08834 A23 2.09716 0.00000 -0.00004 0.00003 -0.00002 2.09714 A24 2.09764 0.00001 0.00007 -0.00001 0.00005 2.09769 A25 2.09515 -0.00000 -0.00004 0.00002 -0.00002 2.09513 A26 2.09685 0.00000 0.00007 -0.00003 0.00005 2.09690 A27 2.09117 0.00000 -0.00003 0.00001 -0.00003 2.09115 A28 2.10687 0.00001 0.00008 -0.00002 0.00007 2.10694 A29 2.08711 -0.00001 0.00008 -0.00008 -0.00000 2.08711 A30 2.08920 -0.00001 -0.00016 0.00010 -0.00006 2.08914 A31 1.90047 -0.00000 0.00007 -0.00022 -0.00015 1.90032 A32 2.10276 -0.00000 -0.00005 0.00011 0.00006 2.10281 A33 2.10562 0.00000 0.00004 -0.00007 -0.00004 2.10559 A34 2.07478 -0.00000 0.00002 -0.00004 -0.00002 2.07476 A35 2.10688 0.00000 0.00001 0.00001 0.00002 2.10690 A36 2.08748 -0.00001 0.00027 -0.00026 0.00001 2.08749 A37 2.08883 0.00000 -0.00028 0.00025 -0.00003 2.08880 A38 2.09534 0.00000 -0.00000 0.00000 -0.00000 2.09534 A39 2.09083 -0.00000 -0.00026 0.00020 -0.00005 2.09078 A40 2.09699 -0.00000 0.00026 -0.00020 0.00006 2.09705 A41 2.08764 -0.00000 -0.00003 0.00002 -0.00001 2.08763 A42 2.09796 -0.00000 0.00025 -0.00019 0.00006 2.09802 A43 2.09756 0.00000 -0.00022 0.00018 -0.00005 2.09751 A44 2.09808 -0.00000 0.00006 -0.00005 0.00001 2.09808 A45 2.09470 0.00001 -0.00023 0.00021 -0.00002 2.09468 A46 2.09040 -0.00001 0.00017 -0.00016 0.00001 2.09041 A47 2.10360 0.00000 -0.00005 0.00006 0.00001 2.10361 A48 2.08560 0.00002 -0.00009 0.00019 0.00011 2.08570 A49 2.09384 -0.00002 0.00014 -0.00025 -0.00011 2.09373 A50 1.85365 0.00002 -0.00103 0.00091 -0.00012 1.85353 D1 1.12156 -0.00002 -0.00197 0.00033 -0.00164 1.11992 D2 -3.02628 0.00000 -0.00188 0.00023 -0.00164 -3.02792 D3 -0.99959 0.00000 -0.00194 0.00029 -0.00165 -1.00123 D4 -3.04596 -0.00002 -0.00138 -0.00006 -0.00144 -3.04740 D5 -0.91061 0.00000 -0.00129 -0.00016 -0.00144 -0.91205 D6 1.11608 0.00001 -0.00134 -0.00010 -0.00144 1.11464 D7 -0.97575 -0.00002 -0.00232 0.00059 -0.00173 -0.97749 D8 1.15960 -0.00000 -0.00223 0.00049 -0.00174 1.15786 D9 -3.09690 0.00000 -0.00229 0.00055 -0.00174 -3.09863 D10 -1.79480 0.00001 -0.00198 -0.00003 -0.00201 -1.79681 D11 1.33938 0.00002 -0.00122 -0.00045 -0.00166 1.33772 D12 2.37080 -0.00002 -0.00250 0.00032 -0.00218 2.36862 D13 -0.77821 -0.00002 -0.00174 -0.00010 -0.00184 -0.78004 D14 0.28694 -0.00002 -0.00224 -0.00002 -0.00226 0.28468 D15 -2.86206 -0.00002 -0.00147 -0.00044 -0.00192 -2.86398 D16 0.72889 -0.00001 0.00062 0.00013 0.00075 0.72964 D17 2.88712 -0.00001 0.00148 -0.00050 0.00098 2.88810 D18 -1.31823 0.00002 0.00174 -0.00049 0.00125 -1.31698 D19 1.26742 0.00002 0.00010 0.00103 0.00112 1.26855 D20 -1.87275 0.00003 0.00045 0.00099 0.00144 -1.87131 D21 -0.79234 -0.00000 -0.00008 0.00120 0.00111 -0.79122 D22 2.35067 0.00001 0.00027 0.00116 0.00143 2.35210 D23 -2.91111 -0.00000 -0.00001 0.00112 0.00111 -2.91000 D24 0.23189 0.00001 0.00035 0.00108 0.00143 0.23333 D25 2.98438 -0.00002 -0.00435 -0.00089 -0.00524 2.97914 D26 -1.14176 -0.00004 -0.00414 -0.00109 -0.00524 -1.14699 D27 0.97766 -0.00003 -0.00421 -0.00101 -0.00522 0.97243 D28 -3.13358 0.00001 0.00033 -0.00006 0.00026 -3.13332 D29 0.02218 0.00001 0.00026 0.00002 0.00028 0.02246 D30 0.00661 -0.00000 -0.00002 -0.00003 -0.00005 0.00656 D31 -3.12081 -0.00000 -0.00009 0.00006 -0.00003 -3.12084 D32 3.13114 -0.00001 -0.00025 0.00002 -0.00023 3.13091 D33 -0.00856 -0.00000 -0.00004 -0.00010 -0.00014 -0.00870 D34 -0.00906 0.00000 0.00009 -0.00001 0.00008 -0.00898 D35 3.13442 0.00000 0.00031 -0.00013 0.00018 3.13460 D36 -0.00011 0.00000 -0.00007 0.00006 -0.00001 -0.00012 D37 -3.13992 0.00000 -0.00008 0.00005 -0.00003 -3.13996 D38 3.12727 0.00000 0.00000 -0.00003 -0.00003 3.12725 D39 -0.01254 0.00000 -0.00001 -0.00004 -0.00005 -0.01259 D40 -0.00406 0.00000 0.00009 -0.00004 0.00004 -0.00402 D41 -3.14021 0.00000 0.00011 -0.00006 0.00005 -3.14016 D42 3.13575 0.00000 0.00010 -0.00003 0.00007 3.13581 D43 -0.00040 0.00000 0.00012 -0.00004 0.00008 -0.00033 D44 0.00164 -0.00000 -0.00002 0.00000 -0.00002 0.00162 D45 -3.13488 -0.00000 -0.00010 0.00006 -0.00004 -3.13492 D46 3.13779 -0.00000 -0.00004 0.00001 -0.00003 3.13776 D47 0.00127 -0.00000 -0.00012 0.00008 -0.00005 0.00122 D48 0.00500 -0.00000 -0.00007 0.00003 -0.00005 0.00495 D49 -3.13849 -0.00000 -0.00029 0.00014 -0.00014 -3.13863 D50 3.14154 -0.00000 0.00001 -0.00004 -0.00003 3.14151 D51 -0.00195 -0.00000 -0.00021 0.00008 -0.00012 -0.00207 D52 3.12356 0.00000 0.00079 -0.00046 0.00032 3.12388 D53 -0.01967 0.00000 0.00096 -0.00059 0.00038 -0.01930 D54 -0.01076 0.00000 0.00004 -0.00005 -0.00001 -0.01077 D55 3.12920 0.00000 0.00021 -0.00017 0.00004 3.12924 D56 -3.12712 -0.00000 -0.00088 0.00051 -0.00037 -3.12749 D57 0.03267 -0.00000 -0.00094 0.00055 -0.00039 0.03228 D58 0.00718 -0.00000 -0.00013 0.00010 -0.00003 0.00715 D59 -3.11621 -0.00000 -0.00019 0.00013 -0.00005 -3.11627 D60 0.00633 0.00000 0.00014 -0.00005 0.00009 0.00642 D61 3.14070 0.00000 0.00014 -0.00007 0.00007 3.14077 D62 -3.13362 0.00000 -0.00004 0.00008 0.00004 -3.13359 D63 0.00075 -0.00000 -0.00004 0.00005 0.00001 0.00076 D64 0.00181 -0.00001 -0.00022 0.00010 -0.00012 0.00169 D65 3.13604 -0.00000 -0.00018 0.00010 -0.00008 3.13596 D66 -3.13253 -0.00000 -0.00022 0.00012 -0.00010 -3.13263 D67 0.00169 -0.00000 -0.00017 0.00012 -0.00005 0.00164 D68 -0.00536 0.00000 0.00013 -0.00006 0.00008 -0.00528 D69 3.13226 0.00000 0.00007 -0.00007 0.00001 3.13227 D70 -3.13959 0.00000 0.00008 -0.00005 0.00003 -3.13955 D71 -0.00197 -0.00000 0.00002 -0.00006 -0.00004 -0.00201 D72 0.00082 0.00000 0.00004 -0.00004 0.00000 0.00082 D73 3.12412 0.00000 0.00010 -0.00008 0.00002 3.12415 D74 -3.13681 0.00000 0.00011 -0.00004 0.00007 -3.13674 D75 -0.01350 0.00000 0.00016 -0.00007 0.00009 -0.01341 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009818 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-3.949235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153125 -0.010847 -0.016760 2 6 0 0.055409 -0.140874 1.520380 3 6 0 1.393835 -0.103117 2.224501 4 6 0 2.110804 1.091594 2.333440 5 6 0 3.345011 1.118870 2.973007 6 6 0 3.880235 -0.048304 3.513152 7 6 0 3.171171 -1.240885 3.413628 8 6 0 1.934285 -1.265107 2.775282 9 1 0 1.385013 -2.197331 2.703293 10 1 0 3.577176 -2.152233 3.836392 11 1 0 4.841529 -0.026018 4.012610 12 1 0 3.889847 2.052351 3.051858 13 1 0 1.693610 2.005098 1.927085 14 8 0 -0.792340 0.952683 1.916219 15 1 0 -1.018429 0.850775 2.848291 16 1 0 -0.446607 -1.088278 1.743423 17 6 0 0.881800 -1.167772 -0.660897 18 6 0 2.199841 -1.021885 -1.091395 19 6 0 2.882533 -2.090309 -1.666200 20 6 0 2.248522 -3.318336 -1.823765 21 6 0 0.928772 -3.470218 -1.405304 22 6 0 0.250600 -2.402466 -0.827544 23 1 0 -0.780601 -2.520286 -0.518421 24 1 0 0.425641 -4.421645 -1.532841 25 1 0 2.775858 -4.150169 -2.275631 26 1 0 3.906396 -1.960045 -1.996258 27 1 0 2.697423 -0.065338 -0.978326 28 8 0 -1.163739 0.067923 -0.563208 29 1 0 -1.665411 0.651653 0.024097 30 1 0 0.695811 0.917528 -0.233412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545721 0.000000 3 C 2.563421 1.512810 0.000000 4 C 3.251357 2.530749 1.397587 0.000000 5 C 4.516979 3.810323 2.420868 1.390344 0.000000 6 C 5.133520 4.313815 2.801038 2.412877 1.393024 7 C 4.731718 3.808200 2.422285 2.780584 2.406826 8 C 3.541355 2.523659 1.394872 2.404252 2.777155 9 H 3.700939 2.719586 2.148267 3.388303 3.861544 10 H 5.581795 4.670366 3.400595 3.864133 3.391083 11 H 6.182004 5.397346 3.884568 3.394926 2.152001 12 H 5.257023 4.675315 3.400094 2.145733 1.083721 13 H 3.196195 2.730258 2.150092 1.083358 2.146271 14 O 2.357690 1.439178 2.447266 2.936259 4.273417 15 H 3.213013 1.974802 2.667965 3.180435 4.373447 16 H 2.149134 1.095145 2.142242 3.411790 4.556286 17 C 1.511408 2.548610 3.117883 3.947308 4.949888 18 C 2.523110 3.492297 3.533970 4.025446 4.734301 19 C 3.807162 4.684786 4.615486 5.168868 5.659943 20 C 4.312243 5.107770 5.239903 6.062079 6.625715 21 C 3.807483 4.517402 4.972840 6.015441 6.787307 22 C 2.527194 3.265830 3.988605 5.065632 6.034846 23 H 2.724113 3.243028 4.253763 5.434981 6.515689 24 H 4.672034 5.271076 5.805575 6.941449 7.715095 25 H 5.395851 6.155079 6.208044 7.011556 7.458881 26 H 4.669564 5.523245 5.251282 5.593115 5.872688 27 H 2.720483 3.637234 3.458160 3.556741 4.175493 28 O 1.427916 2.423068 3.787052 4.490112 5.825645 29 H 1.935884 2.414163 3.843233 4.448192 5.832554 30 H 1.096962 2.146186 2.751416 2.936194 4.164123 6 7 8 9 10 6 C 0.000000 7 C 1.391016 0.000000 8 C 2.410764 1.392106 0.000000 9 H 3.391212 2.147027 1.084400 0.000000 10 H 2.150080 1.083570 2.147566 2.468102 0.000000 11 H 1.083531 2.150530 3.393875 4.286772 2.480006 12 H 2.150730 3.390100 3.860861 4.945249 4.288564 13 H 3.393140 3.863859 3.386976 4.284640 4.947391 14 O 5.038366 4.771100 3.618158 3.909340 5.693877 15 H 5.024668 4.716714 3.633291 3.884393 5.577991 16 H 4.789055 3.987630 2.600894 2.346526 4.658686 17 C 5.259896 4.674219 3.595070 3.554010 5.334775 18 C 4.997343 4.613748 3.883409 4.055277 5.240021 19 C 5.656048 5.158438 4.615939 4.620226 5.546610 20 C 6.468252 5.709411 5.046358 4.743053 5.929798 21 C 6.679210 5.763713 4.832274 4.325386 6.018846 22 C 6.128455 5.278877 4.136270 3.714267 5.734198 23 H 6.639855 5.719649 4.449108 3.895334 6.171717 24 H 7.518137 6.490202 5.549745 4.879836 6.626543 25 H 7.180178 6.402178 5.877376 5.526094 6.480023 26 H 5.831727 5.506779 5.209583 5.338489 5.845095 27 H 4.644643 4.571171 4.013900 4.452205 5.320771 28 O 6.486286 6.026579 4.745550 4.722028 6.838265 29 H 6.589206 6.201866 4.919431 4.959828 7.062584 30 H 5.011001 4.907856 3.917902 4.336079 5.855681 11 12 13 14 15 11 H 0.000000 12 H 2.479589 0.000000 13 H 4.287684 2.467955 0.000000 14 O 6.090418 4.941844 2.699564 0.000000 15 H 6.038502 5.057311 3.088080 0.964500 0.000000 16 H 5.851665 5.511840 3.766064 2.077236 2.303832 17 C 6.230949 5.762125 4.174182 3.733711 4.472114 18 C 5.832763 5.428959 4.304663 4.679509 5.420816 19 C 6.351995 6.358961 5.576522 5.966424 6.651925 20 C 7.185145 7.437065 6.535730 6.440181 7.062759 21 C 7.518375 7.689800 6.455144 5.792822 6.368331 22 C 7.081752 6.938246 5.394152 4.457912 5.070086 23 H 7.639369 7.447751 5.708006 4.241359 4.770259 24 H 8.341081 8.656374 7.408230 6.500992 7.005575 25 H 7.798564 8.251931 7.531361 7.506180 8.103125 26 H 6.381334 6.448494 6.000951 6.772709 7.458168 27 H 5.432143 4.706258 3.706179 4.646848 5.412006 28 O 7.550509 6.522683 4.256601 2.658627 3.503185 29 H 7.662097 6.479983 4.090990 2.105469 2.904189 30 H 6.008823 4.720454 2.616517 2.614716 3.527034 16 17 18 19 20 16 H 0.000000 17 C 2.748042 0.000000 18 C 3.878696 1.394218 0.000000 19 C 4.869575 2.421702 1.392120 0.000000 20 C 4.996169 2.800914 2.410897 1.390988 0.000000 21 C 4.180883 2.420249 2.776417 2.406116 1.392810 22 C 2.970363 1.396658 2.403156 2.779901 2.413082 23 H 2.697803 2.147829 3.384751 3.862748 3.393581 24 H 4.754583 3.399421 3.860185 3.389576 2.150540 25 H 5.992683 3.884523 3.394167 2.150769 1.083611 26 H 5.804639 3.399863 2.147383 1.083607 2.150176 27 H 4.282434 2.147698 1.084138 2.146612 3.390911 28 O 2.677989 2.391802 3.574960 4.716659 4.969838 29 H 2.732933 3.204341 4.357203 5.573082 5.873183 30 H 3.039120 2.136775 2.599916 3.985187 4.783584 21 22 23 24 25 21 C 0.000000 22 C 1.390618 0.000000 23 H 2.147297 1.082966 0.000000 24 H 1.083799 2.145966 2.469663 0.000000 25 H 2.152099 3.395342 4.288672 2.479709 0.000000 26 H 3.390590 3.863479 4.946293 4.288343 2.480485 27 H 3.860524 3.387010 4.281931 4.944279 4.286607 28 O 4.195971 2.858855 2.616798 4.860303 6.020392 29 H 5.075705 3.704595 3.337426 5.703938 6.933333 30 H 4.547517 3.401993 3.752277 5.501661 5.846264 26 27 28 29 30 26 H 0.000000 27 H 2.467330 0.000000 28 O 5.645579 3.885698 0.000000 29 H 6.476715 4.533568 0.968164 0.000000 30 H 4.657887 2.351036 2.070874 2.390056 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607460 1.470165 -0.508260 2 6 0 0.577771 1.465632 0.483940 3 6 0 1.517783 0.293182 0.309774 4 6 0 2.384717 0.228440 -0.784522 5 6 0 3.239705 -0.856119 -0.945094 6 6 0 3.240316 -1.891809 -0.013503 7 6 0 2.384243 -1.833184 1.081316 8 6 0 1.531115 -0.744840 1.241439 9 1 0 0.868010 -0.703514 2.098472 10 1 0 2.382557 -2.631414 1.814085 11 1 0 3.907855 -2.736075 -0.138591 12 1 0 3.908010 -0.893072 -1.797417 13 1 0 2.398267 1.037231 -1.505173 14 8 0 1.237876 2.723762 0.254585 15 1 0 1.903016 2.856797 0.940260 16 1 0 0.163664 1.452672 1.497691 17 6 0 -1.535086 0.291280 -0.323614 18 6 0 -1.487187 -0.790674 -1.201637 19 6 0 -2.324760 -1.888336 -1.023850 20 6 0 -3.227732 -1.911494 0.033955 21 6 0 -3.289035 -0.830662 0.910290 22 6 0 -2.448206 0.262649 0.732816 23 1 0 -2.510480 1.107908 1.406963 24 1 0 -3.996156 -0.838014 1.731597 25 1 0 -3.884492 -2.762331 0.171632 26 1 0 -2.275491 -2.720834 -1.715748 27 1 0 -0.790908 -0.775738 -2.032496 28 8 0 -1.353161 2.676102 -0.339178 29 1 0 -0.701373 3.383898 -0.231760 30 1 0 -0.187297 1.438187 -1.521061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7354149 0.4272859 0.3174869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1049.9708646882 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 -0.000058 0.000169 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15160512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1846 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2233 2232. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -692.577507100 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041355 -0.000043025 -0.000054431 2 6 -0.000024059 0.000065982 0.000035041 3 6 0.000015025 0.000024657 -0.000005157 4 6 -0.000022204 -0.000006552 -0.000003950 5 6 0.000020611 -0.000024914 0.000013351 6 6 0.000007639 0.000026141 -0.000000306 7 6 -0.000021220 -0.000011911 -0.000012177 8 6 0.000029411 -0.000020092 -0.000001613 9 1 -0.000002451 0.000002654 0.000001458 10 1 0.000000790 -0.000001845 0.000000599 11 1 -0.000001012 -0.000001676 0.000000139 12 1 -0.000001749 0.000001584 0.000001145 13 1 -0.000006041 -0.000004590 0.000001023 14 8 0.000029404 -0.000014195 -0.000003328 15 1 -0.000029524 -0.000013149 -0.000000863 16 1 -0.000002329 -0.000002763 0.000018007 17 6 -0.000041799 -0.000006803 -0.000007009 18 6 0.000035256 -0.000028443 -0.000032959 19 6 0.000000824 0.000048900 0.000024154 20 6 -0.000039370 -0.000027011 -0.000000948 21 6 0.000033055 -0.000024797 -0.000016770 22 6 0.000003044 0.000051930 0.000021821 23 1 0.000000215 -0.000014363 -0.000003901 24 1 -0.000005692 0.000004129 0.000003026 25 1 0.000006352 0.000006420 -0.000002985 26 1 0.000000056 -0.000004084 -0.000002794 27 1 -0.000004973 0.000007524 0.000007472 28 8 0.000020960 0.000038542 0.000046583 29 1 0.000024315 -0.000038760 -0.000041682 30 1 0.000016821 0.000010508 0.000017056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065982 RMS 0.000022403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061493 RMS 0.000011733 Search for a local minimum. Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -5.73D-07 DEPred=-3.95D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.20D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00185 0.00270 0.00319 0.00565 0.00817 Eigenvalues --- 0.01478 0.01778 0.02114 0.02134 0.02159 Eigenvalues --- 0.02171 0.02179 0.02185 0.02191 0.02195 Eigenvalues --- 0.02197 0.02199 0.02200 0.02202 0.02203 Eigenvalues --- 0.02211 0.02236 0.02272 0.04839 0.05289 Eigenvalues --- 0.05601 0.06218 0.07985 0.08563 0.14426 Eigenvalues --- 0.15687 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16028 0.16203 Eigenvalues --- 0.17163 0.17556 0.18980 0.19385 0.21929 Eigenvalues --- 0.22000 0.22006 0.22023 0.22544 0.23264 Eigenvalues --- 0.23634 0.23901 0.25333 0.30572 0.30964 Eigenvalues --- 0.31460 0.34260 0.34964 0.35370 0.35421 Eigenvalues --- 0.35537 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35580 0.35723 0.35759 0.40393 0.42391 Eigenvalues --- 0.42460 0.42628 0.42746 0.43355 0.45621 Eigenvalues --- 0.46495 0.46693 0.46856 0.46927 0.47089 Eigenvalues --- 0.47158 0.47396 0.54556 0.57585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.09037165D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.03584 -1.08274 0.04690 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00228066 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92099 0.00004 -0.00007 0.00016 0.00009 2.92108 R2 2.85615 -0.00001 -0.00020 0.00009 -0.00011 2.85604 R3 2.69837 -0.00004 -0.00005 -0.00007 -0.00012 2.69825 R4 2.07296 0.00001 -0.00001 0.00002 0.00000 2.07296 R5 2.85880 0.00001 -0.00004 0.00006 0.00002 2.85882 R6 2.71965 -0.00002 0.00026 -0.00013 0.00013 2.71978 R7 2.06952 0.00001 -0.00005 0.00001 -0.00004 2.06948 R8 2.64106 -0.00002 0.00003 -0.00005 -0.00002 2.64104 R9 2.63593 0.00002 -0.00002 0.00004 0.00001 2.63594 R10 2.62737 0.00002 -0.00005 0.00005 0.00000 2.62737 R11 2.04725 -0.00000 -0.00002 0.00001 -0.00001 2.04724 R12 2.63243 -0.00001 0.00005 -0.00005 0.00001 2.63244 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.62864 0.00001 -0.00006 0.00005 -0.00001 2.62863 R15 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R16 2.63070 -0.00001 0.00005 -0.00005 0.00001 2.63070 R17 2.04765 0.00000 0.00000 -0.00000 0.00000 2.04766 R18 2.04922 -0.00000 0.00001 -0.00001 -0.00000 2.04922 R19 1.82264 0.00001 -0.00003 0.00002 -0.00001 1.82263 R20 2.63469 0.00002 -0.00002 0.00004 0.00002 2.63471 R21 2.63930 -0.00002 0.00002 -0.00004 -0.00002 2.63928 R22 2.63073 -0.00003 0.00002 -0.00004 -0.00002 2.63070 R23 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R24 2.62859 0.00003 -0.00003 0.00005 0.00002 2.62861 R25 2.04772 0.00000 -0.00000 -0.00000 -0.00000 2.04772 R26 2.63203 -0.00002 0.00002 -0.00004 -0.00002 2.63201 R27 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R28 2.62789 0.00002 -0.00002 0.00004 0.00002 2.62791 R29 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R30 2.04651 0.00000 0.00000 0.00001 0.00001 2.04652 R31 1.82956 -0.00006 0.00006 -0.00008 -0.00001 1.82955 A1 1.97132 0.00001 0.00012 0.00003 0.00015 1.97148 A2 1.90382 0.00002 0.00003 0.00008 0.00011 1.90393 A3 1.87431 -0.00002 -0.00039 0.00004 -0.00035 1.87396 A4 1.90049 -0.00002 0.00006 -0.00006 0.00001 1.90049 A5 1.90195 0.00001 0.00021 -0.00013 0.00008 1.90203 A6 1.91131 0.00000 -0.00005 0.00004 -0.00001 1.91130 A7 1.98758 -0.00004 -0.00002 -0.00014 -0.00016 1.98742 A8 1.82021 0.00001 0.00002 0.00008 0.00009 1.82031 A9 1.87998 0.00001 -0.00002 -0.00001 -0.00003 1.87996 A10 1.95430 0.00003 0.00001 0.00010 0.00011 1.95441 A11 1.90960 0.00000 0.00001 -0.00003 -0.00002 1.90958 A12 1.90848 -0.00002 -0.00000 0.00001 0.00001 1.90849 A13 2.10771 0.00000 0.00011 -0.00006 0.00005 2.10776 A14 2.10109 -0.00000 -0.00005 0.00003 -0.00002 2.10107 A15 2.07439 -0.00000 -0.00006 0.00003 -0.00003 2.07435 A16 2.10368 -0.00000 0.00000 -0.00001 -0.00000 2.10368 A17 2.08750 -0.00001 -0.00001 -0.00002 -0.00004 2.08747 A18 2.09191 0.00001 0.00001 0.00003 0.00004 2.09196 A19 2.09786 0.00000 0.00005 -0.00001 0.00004 2.09790 A20 2.09054 -0.00000 0.00000 -0.00001 -0.00001 2.09052 A21 2.09479 -0.00000 -0.00005 0.00002 -0.00003 2.09476 A22 2.08834 -0.00000 -0.00004 0.00000 -0.00003 2.08831 A23 2.09714 0.00000 -0.00002 0.00001 -0.00000 2.09714 A24 2.09769 0.00000 0.00005 -0.00002 0.00003 2.09773 A25 2.09513 0.00000 -0.00002 0.00001 -0.00001 2.09512 A26 2.09690 -0.00000 0.00004 -0.00002 0.00002 2.09692 A27 2.09115 0.00000 -0.00002 0.00001 -0.00001 2.09113 A28 2.10694 0.00000 0.00007 -0.00003 0.00004 2.10698 A29 2.08711 -0.00000 -0.00001 -0.00001 -0.00001 2.08709 A30 2.08914 0.00000 -0.00006 0.00003 -0.00002 2.08912 A31 1.90032 0.00001 -0.00015 0.00011 -0.00003 1.90029 A32 2.10281 -0.00000 0.00006 0.00002 0.00008 2.10290 A33 2.10559 0.00000 -0.00004 -0.00001 -0.00005 2.10554 A34 2.07476 -0.00000 -0.00002 -0.00001 -0.00003 2.07473 A35 2.10690 0.00000 0.00002 0.00001 0.00002 2.10692 A36 2.08749 -0.00001 0.00000 -0.00007 -0.00007 2.08742 A37 2.08880 0.00001 -0.00002 0.00007 0.00005 2.08885 A38 2.09534 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A39 2.09078 0.00001 -0.00004 0.00006 0.00002 2.09079 A40 2.09705 -0.00001 0.00005 -0.00006 -0.00001 2.09704 A41 2.08763 -0.00000 -0.00001 0.00001 -0.00001 2.08762 A42 2.09802 -0.00001 0.00005 -0.00006 -0.00001 2.09801 A43 2.09751 0.00001 -0.00004 0.00005 0.00002 2.09753 A44 2.09808 -0.00000 0.00001 -0.00001 -0.00001 2.09808 A45 2.09468 0.00001 -0.00001 0.00005 0.00004 2.09472 A46 2.09041 -0.00001 0.00000 -0.00003 -0.00003 2.09038 A47 2.10361 0.00000 0.00001 0.00002 0.00003 2.10364 A48 2.08570 0.00001 0.00012 0.00003 0.00015 2.08585 A49 2.09373 -0.00002 -0.00013 -0.00005 -0.00018 2.09355 A50 1.85353 0.00002 -0.00008 0.00004 -0.00003 1.85350 D1 1.11992 -0.00001 -0.00161 0.00100 -0.00061 1.11930 D2 -3.02792 0.00001 -0.00160 0.00109 -0.00050 -3.02843 D3 -1.00123 0.00001 -0.00160 0.00113 -0.00046 -1.00170 D4 -3.04740 -0.00001 -0.00143 0.00100 -0.00043 -3.04783 D5 -0.91205 0.00001 -0.00142 0.00110 -0.00032 -0.91237 D6 1.11464 0.00000 -0.00142 0.00114 -0.00028 1.11436 D7 -0.97749 -0.00001 -0.00169 0.00112 -0.00057 -0.97806 D8 1.15786 0.00001 -0.00168 0.00121 -0.00046 1.15740 D9 -3.09863 0.00001 -0.00168 0.00125 -0.00042 -3.09906 D10 -1.79681 0.00001 -0.00210 -0.00028 -0.00238 -1.79919 D11 1.33772 0.00000 -0.00178 -0.00040 -0.00218 1.33554 D12 2.36862 -0.00001 -0.00227 -0.00036 -0.00262 2.36599 D13 -0.78004 -0.00001 -0.00194 -0.00048 -0.00242 -0.78246 D14 0.28468 -0.00001 -0.00237 -0.00030 -0.00267 0.28202 D15 -2.86398 -0.00001 -0.00204 -0.00042 -0.00246 -2.86644 D16 0.72964 -0.00001 0.00080 -0.00060 0.00020 0.72984 D17 2.88810 0.00000 0.00101 -0.00055 0.00046 2.88857 D18 -1.31698 0.00000 0.00128 -0.00072 0.00056 -1.31642 D19 1.26855 0.00001 0.00126 0.00081 0.00207 1.27062 D20 -1.87131 0.00002 0.00161 0.00088 0.00248 -1.86883 D21 -0.79122 0.00000 0.00125 0.00073 0.00198 -0.78924 D22 2.35210 0.00001 0.00159 0.00080 0.00240 2.35450 D23 -2.91000 0.00000 0.00123 0.00068 0.00191 -2.90809 D24 0.23333 0.00001 0.00158 0.00075 0.00232 0.23565 D25 2.97914 -0.00001 -0.00501 -0.00048 -0.00549 2.97365 D26 -1.14699 -0.00003 -0.00502 -0.00055 -0.00556 -1.15255 D27 0.97243 -0.00002 -0.00499 -0.00051 -0.00551 0.96693 D28 -3.13332 0.00000 0.00028 0.00005 0.00033 -3.13299 D29 0.02246 0.00000 0.00030 0.00009 0.00038 0.02285 D30 0.00656 -0.00000 -0.00006 -0.00001 -0.00007 0.00649 D31 -3.12084 -0.00000 -0.00004 0.00002 -0.00002 -3.12086 D32 3.13091 -0.00000 -0.00025 -0.00003 -0.00029 3.13062 D33 -0.00870 -0.00001 -0.00016 -0.00017 -0.00033 -0.00903 D34 -0.00898 0.00000 0.00008 0.00003 0.00012 -0.00887 D35 3.13460 -0.00000 0.00018 -0.00011 0.00007 3.13467 D36 -0.00012 0.00000 -0.00000 -0.00000 -0.00001 -0.00013 D37 -3.13996 0.00000 -0.00003 0.00005 0.00002 -3.13993 D38 3.12725 0.00000 -0.00002 -0.00004 -0.00006 3.12719 D39 -0.01259 0.00000 -0.00004 0.00002 -0.00003 -0.01262 D40 -0.00402 0.00000 0.00004 -0.00000 0.00004 -0.00398 D41 -3.14016 -0.00000 0.00005 -0.00001 0.00004 -3.14012 D42 3.13581 -0.00000 0.00007 -0.00006 0.00001 3.13583 D43 -0.00033 -0.00000 0.00007 -0.00006 0.00001 -0.00031 D44 0.00162 -0.00000 -0.00002 0.00002 0.00000 0.00163 D45 -3.13492 -0.00000 -0.00004 0.00003 -0.00001 -3.13493 D46 3.13776 -0.00000 -0.00002 0.00003 0.00000 3.13777 D47 0.00122 0.00000 -0.00004 0.00004 -0.00001 0.00121 D48 0.00495 0.00000 -0.00004 -0.00004 -0.00008 0.00487 D49 -3.13863 0.00000 -0.00014 0.00010 -0.00004 -3.13867 D50 3.14151 -0.00000 -0.00002 -0.00005 -0.00007 3.14144 D51 -0.00207 0.00000 -0.00012 0.00010 -0.00003 -0.00210 D52 3.12388 -0.00000 0.00031 -0.00010 0.00021 3.12409 D53 -0.01930 0.00000 0.00036 -0.00011 0.00025 -0.01904 D54 -0.01077 0.00000 -0.00001 0.00002 0.00000 -0.01076 D55 3.12924 0.00000 0.00004 0.00001 0.00005 3.12929 D56 -3.12749 0.00000 -0.00035 0.00008 -0.00027 -3.12776 D57 0.03228 0.00000 -0.00037 0.00008 -0.00029 0.03199 D58 0.00715 -0.00000 -0.00003 -0.00003 -0.00007 0.00708 D59 -3.11627 -0.00000 -0.00005 -0.00004 -0.00009 -3.11636 D60 0.00642 0.00000 0.00009 -0.00001 0.00008 0.00650 D61 3.14077 -0.00000 0.00006 -0.00003 0.00004 3.14081 D62 -3.13359 -0.00000 0.00004 -0.00001 0.00003 -3.13355 D63 0.00076 -0.00000 0.00001 -0.00002 -0.00001 0.00075 D64 0.00169 -0.00000 -0.00013 0.00002 -0.00011 0.00159 D65 3.13596 -0.00000 -0.00008 0.00004 -0.00004 3.13592 D66 -3.13263 -0.00000 -0.00010 0.00004 -0.00006 -3.13269 D67 0.00164 0.00000 -0.00005 0.00005 0.00000 0.00164 D68 -0.00528 0.00000 0.00008 -0.00004 0.00004 -0.00524 D69 3.13227 0.00000 0.00001 0.00005 0.00006 3.13233 D70 -3.13955 0.00000 0.00003 -0.00005 -0.00002 -3.13957 D71 -0.00201 0.00000 -0.00004 0.00004 0.00000 -0.00201 D72 0.00082 -0.00000 0.00000 0.00005 0.00005 0.00086 D73 3.12415 0.00000 0.00002 0.00005 0.00007 3.12422 D74 -3.13674 0.00000 0.00007 -0.00005 0.00003 -3.13671 D75 -0.01341 0.00000 0.00009 -0.00004 0.00005 -0.01336 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in Energy=-2.541560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153571 -0.010397 -0.017050 2 6 0 0.055211 -0.139725 1.520156 3 6 0 1.393542 -0.102687 2.224517 4 6 0 2.110300 1.091974 2.335281 5 6 0 3.344591 1.118443 2.974723 6 6 0 3.880143 -0.049477 3.512936 7 6 0 3.171312 -1.242035 3.411554 8 6 0 1.934364 -1.265462 2.773292 9 1 0 1.385302 -2.197693 2.699827 10 1 0 3.577531 -2.154000 3.832784 11 1 0 4.841487 -0.027770 4.012322 12 1 0 3.889249 2.051908 3.055018 13 1 0 1.692827 2.006035 1.930486 14 8 0 -0.791984 0.954571 1.915386 15 1 0 -1.022447 0.850434 2.846135 16 1 0 -0.447468 -1.086710 1.743376 17 6 0 0.882259 -1.167585 -0.660562 18 6 0 2.199539 -1.021291 -1.093282 19 6 0 2.882147 -2.089930 -1.667756 20 6 0 2.248779 -3.318617 -1.822860 21 6 0 0.929805 -3.470947 -1.402154 22 6 0 0.251755 -2.402963 -0.824654 23 1 0 -0.778860 -2.521351 -0.513772 24 1 0 0.427149 -4.422888 -1.527693 25 1 0 2.776041 -4.150615 -2.274505 26 1 0 3.905416 -1.959347 -1.999527 27 1 0 2.696544 -0.064216 -0.982141 28 8 0 -1.162935 0.068599 -0.564162 29 1 0 -1.664611 0.652909 0.022550 30 1 0 0.696564 0.917843 -0.233524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545770 0.000000 3 C 2.563332 1.512820 0.000000 4 C 3.252303 2.530790 1.397578 0.000000 5 C 4.517476 3.810350 2.420859 1.390345 0.000000 6 C 5.133193 4.313864 2.801078 2.412909 1.393028 7 C 4.730647 3.808222 2.422321 2.780595 2.406803 8 C 3.540117 2.523658 1.394879 2.404228 2.777105 9 H 3.699034 2.719559 2.148264 3.388278 3.861494 10 H 5.580302 4.670363 3.400620 3.864147 3.391079 11 H 6.181642 5.397393 3.884608 3.394949 2.152002 12 H 5.257946 4.675350 3.400082 2.145729 1.083723 13 H 3.198156 2.730282 2.150055 1.083351 2.146293 14 O 2.357869 1.439246 2.447423 2.935718 4.273207 15 H 3.212767 1.974837 2.670552 3.183302 4.377143 16 H 2.149139 1.095123 2.142222 3.411626 4.556163 17 C 1.511350 2.548732 3.117548 3.948261 4.950181 18 C 2.523127 3.493617 3.535712 4.028511 4.736905 19 C 3.807154 4.685899 4.616803 5.171515 5.662166 20 C 4.312211 5.108116 5.239742 6.063219 6.626092 21 C 3.807421 4.516840 4.971214 6.015167 6.786069 22 C 2.527101 3.264814 3.986527 5.064974 6.033340 23 H 2.724160 3.241093 4.250588 5.433274 6.513105 24 H 4.671934 5.270029 5.803200 6.940408 7.712948 25 H 5.395819 6.155454 6.207917 7.012709 7.459264 26 H 4.669579 5.524787 5.253499 5.596746 5.876264 27 H 2.720480 3.639207 3.461496 3.561705 4.180361 28 O 1.427851 2.423152 3.787037 4.490895 5.826120 29 H 1.935802 2.414308 3.843421 4.448759 5.833022 30 H 1.096965 2.145968 2.751223 2.937300 4.164749 6 7 8 9 10 6 C 0.000000 7 C 1.391012 0.000000 8 C 2.410756 1.392109 0.000000 9 H 3.391196 2.147014 1.084399 0.000000 10 H 2.150092 1.083572 2.147561 2.468069 0.000000 11 H 1.083531 2.150545 3.393882 4.286773 2.480055 12 H 2.150719 3.390075 3.860813 4.945201 4.288560 13 H 3.393175 3.863863 3.386939 4.284599 4.947398 14 O 5.038755 4.771930 3.619050 3.910587 5.694936 15 H 5.028902 4.720778 3.636627 3.887125 5.582105 16 H 4.789093 3.987796 2.601116 2.346940 4.658900 17 C 5.258856 4.671984 3.592751 3.550548 5.331760 18 C 4.998610 4.613742 3.883340 4.053959 5.239086 19 C 5.656767 5.157706 4.615295 4.618218 5.544692 20 C 6.466788 5.706343 5.043700 4.738857 5.925219 21 C 6.676006 5.758835 4.827800 4.319132 6.012435 22 C 6.125258 5.274185 4.131622 3.707969 5.728394 23 H 6.635575 5.713904 4.443381 3.887875 6.164871 24 H 7.513843 6.484167 5.544322 4.872522 6.618721 25 H 7.178639 6.399011 5.874758 5.521960 6.475171 26 H 5.833995 5.507562 5.210213 5.337763 5.844763 27 H 4.648316 4.573534 4.015867 4.452861 5.322297 28 O 6.486086 6.025760 4.744638 4.720511 6.837039 29 H 6.589419 6.201799 4.919284 4.959407 7.062342 30 H 5.010674 4.906735 3.916620 4.334222 5.854149 11 12 13 14 15 11 H 0.000000 12 H 2.479566 0.000000 13 H 4.287711 2.467984 0.000000 14 O 6.090823 4.941341 2.698164 0.000000 15 H 6.042926 5.060822 3.089747 0.964495 0.000000 16 H 5.851710 5.511664 3.765760 2.077284 2.302001 17 C 6.229808 5.763042 4.176412 3.733918 4.471826 18 C 5.833881 5.432132 4.308670 4.680313 5.422504 19 C 6.352543 6.361892 5.580212 5.967171 6.653330 20 C 7.183394 7.438236 6.538242 6.440563 7.062678 21 C 7.514869 7.689382 6.456471 5.792740 6.366598 22 C 7.078384 6.937513 5.395067 4.457605 5.067827 23 H 7.634905 7.445951 5.707964 4.240638 4.766261 24 H 8.336378 8.655077 7.408913 6.500626 7.002830 25 H 7.796673 8.253141 7.533900 7.506592 8.103084 26 H 6.383537 6.452817 6.005398 6.773701 7.460505 27 H 5.435694 4.711600 3.711709 4.647947 5.415087 28 O 7.550270 6.523537 4.258204 2.659080 3.501589 29 H 7.662305 6.480619 4.091890 2.106016 2.902416 30 H 6.008476 4.721636 2.619092 2.614371 3.527582 16 17 18 19 20 16 H 0.000000 17 C 2.748387 0.000000 18 C 3.880406 1.394229 0.000000 19 C 4.871202 2.421717 1.392107 0.000000 20 C 4.996918 2.800937 2.410894 1.391000 0.000000 21 C 4.180409 2.420267 2.776407 2.406115 1.392800 22 C 2.969211 1.396646 2.403131 2.779887 2.413077 23 H 2.694945 2.147917 3.384800 3.862742 3.393515 24 H 4.753412 3.399418 3.860174 3.389591 2.150553 25 H 5.993488 3.884546 3.394158 2.150773 1.083610 26 H 5.806756 3.399881 2.147380 1.083606 2.150179 27 H 4.284711 2.147665 1.084140 2.146633 3.390933 28 O 2.677940 2.391707 3.574082 4.715916 4.969642 29 H 2.732938 3.204277 4.356568 5.572550 5.873089 30 H 3.038943 2.136786 2.599685 3.985034 4.783613 21 22 23 24 25 21 C 0.000000 22 C 1.390628 0.000000 23 H 2.147205 1.082973 0.000000 24 H 1.083797 2.145955 2.469481 0.000000 25 H 2.152100 3.395346 4.288590 2.479749 0.000000 26 H 3.390582 3.863464 4.946287 4.288357 2.480475 27 H 3.860517 3.386965 4.281975 4.944270 4.286629 28 O 4.196448 2.859689 2.618758 4.861092 6.020181 29 H 5.076117 3.705208 3.338880 5.704597 6.933232 30 H 4.547700 3.402211 3.752795 5.501897 5.846290 26 27 28 29 30 26 H 0.000000 27 H 2.467381 0.000000 28 O 5.644557 3.884318 0.000000 29 H 6.475946 4.532477 0.968157 0.000000 30 H 4.657652 2.350487 2.070815 2.389751 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606720 1.470646 -0.507969 2 6 0 0.578734 1.465856 0.484039 3 6 0 1.517984 0.292777 0.309913 4 6 0 2.386339 0.228357 -0.783264 5 6 0 3.240307 -0.856989 -0.943960 6 6 0 3.238497 -1.893817 -0.013631 7 6 0 2.380965 -1.835550 1.080059 8 6 0 1.528825 -0.746444 1.240284 9 1 0 0.864551 -0.705437 2.096427 10 1 0 2.377345 -2.634647 1.811877 11 1 0 3.905284 -2.738660 -0.138829 12 1 0 3.909753 -0.893668 -1.795402 13 1 0 2.401803 1.038031 -1.502874 14 8 0 1.239469 2.723666 0.254312 15 1 0 1.901354 2.858793 0.942716 16 1 0 0.164793 1.453303 1.497839 17 6 0 -1.534543 0.291966 -0.323476 18 6 0 -1.488996 -0.788605 -1.203343 19 6 0 -2.326970 -1.885987 -1.025821 20 6 0 -3.228098 -1.910227 0.033548 21 6 0 -3.287045 -0.830804 0.911763 22 6 0 -2.445743 0.262200 0.734564 23 1 0 -2.506285 1.106285 1.410349 24 1 0 -3.992664 -0.838974 1.734351 25 1 0 -3.885199 -2.760836 0.171004 26 1 0 -2.279513 -2.717407 -1.719140 27 1 0 -0.794176 -0.772744 -2.035409 28 8 0 -1.352173 2.676661 -0.338891 29 1 0 -0.700240 3.384364 -0.231807 30 1 0 -0.186398 1.438699 -1.520708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7352253 0.4274103 0.3175411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1049.9829910493 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000211 0.000002 0.000247 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15187500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 1799 756. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 2242 2239. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -692.577507447 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008873 0.000020005 -0.000002594 2 6 -0.000052920 0.000063773 0.000032858 3 6 0.000030155 0.000025883 -0.000003079 4 6 -0.000032365 -0.000010852 -0.000007683 5 6 0.000029828 -0.000022781 0.000019358 6 6 0.000003658 0.000036668 -0.000005063 7 6 -0.000029756 -0.000016205 -0.000017087 8 6 0.000020826 -0.000021682 0.000008148 9 1 -0.000002099 0.000002426 0.000002637 10 1 0.000001348 -0.000000327 0.000000310 11 1 -0.000000837 -0.000002986 0.000000272 12 1 -0.000002773 0.000001696 0.000000970 13 1 -0.000006048 -0.000002364 -0.000000574 14 8 0.000042341 -0.000064216 -0.000032585 15 1 -0.000010781 -0.000002020 0.000003018 16 1 -0.000009586 -0.000004243 0.000021750 17 6 -0.000027942 -0.000019480 -0.000016289 18 6 0.000020934 -0.000014442 -0.000014386 19 6 -0.000000774 0.000034497 0.000013881 20 6 -0.000027050 -0.000018210 0.000001488 21 6 0.000023577 -0.000014996 -0.000008608 22 6 -0.000000277 0.000024016 0.000007051 23 1 -0.000000218 -0.000001780 -0.000003103 24 1 -0.000003218 0.000002151 0.000001658 25 1 0.000005759 0.000005780 -0.000002769 26 1 0.000000120 -0.000003073 -0.000002651 27 1 -0.000001702 0.000006046 0.000005260 28 8 -0.000009753 0.000020298 0.000030733 29 1 0.000020153 -0.000031104 -0.000026981 30 1 0.000028274 0.000007521 -0.000005943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064216 RMS 0.000019844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076591 RMS 0.000010602 Search for a local minimum. Step number 22 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -3.48D-07 DEPred=-2.54D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.27D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00188 0.00223 0.00329 0.00538 0.00801 Eigenvalues --- 0.01474 0.01752 0.02107 0.02137 0.02159 Eigenvalues --- 0.02171 0.02180 0.02186 0.02191 0.02195 Eigenvalues --- 0.02197 0.02199 0.02200 0.02203 0.02204 Eigenvalues --- 0.02211 0.02242 0.02274 0.04904 0.05275 Eigenvalues --- 0.05601 0.06221 0.07958 0.08654 0.14098 Eigenvalues --- 0.15696 0.15921 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16021 0.16135 Eigenvalues --- 0.16801 0.17693 0.18916 0.19568 0.21906 Eigenvalues --- 0.21995 0.22001 0.22045 0.22617 0.23263 Eigenvalues --- 0.23677 0.23946 0.25499 0.29368 0.30739 Eigenvalues --- 0.31483 0.34248 0.34905 0.35372 0.35423 Eigenvalues --- 0.35537 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35580 0.35717 0.35759 0.40247 0.42425 Eigenvalues --- 0.42606 0.42726 0.42938 0.44105 0.45364 Eigenvalues --- 0.46487 0.46697 0.46862 0.46936 0.47087 Eigenvalues --- 0.47159 0.47779 0.54505 0.55633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.34363064D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.49343 -0.64533 0.17216 -0.02025 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111091 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92108 0.00002 0.00004 0.00011 0.00016 2.92124 R2 2.85604 0.00000 -0.00003 0.00001 -0.00001 2.85603 R3 2.69825 -0.00001 -0.00005 -0.00006 -0.00011 2.69814 R4 2.07296 0.00002 0.00000 0.00005 0.00006 2.07302 R5 2.85882 0.00001 0.00001 0.00002 0.00003 2.85885 R6 2.71978 -0.00008 0.00004 -0.00021 -0.00017 2.71961 R7 2.06948 0.00001 -0.00002 0.00004 0.00002 2.06951 R8 2.64104 -0.00002 -0.00001 -0.00005 -0.00006 2.64098 R9 2.63594 0.00001 0.00001 0.00003 0.00004 2.63598 R10 2.62737 0.00002 0.00001 0.00005 0.00005 2.62743 R11 2.04724 0.00000 -0.00000 0.00000 -0.00000 2.04723 R12 2.63244 -0.00002 -0.00000 -0.00005 -0.00005 2.63239 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.62863 0.00002 0.00000 0.00005 0.00005 2.62868 R15 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R16 2.63070 -0.00002 -0.00000 -0.00005 -0.00005 2.63066 R17 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R18 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04921 R19 1.82263 0.00001 -0.00000 0.00000 0.00000 1.82263 R20 2.63471 0.00001 0.00001 0.00004 0.00005 2.63476 R21 2.63928 -0.00001 -0.00001 -0.00005 -0.00006 2.63922 R22 2.63070 -0.00002 -0.00001 -0.00005 -0.00006 2.63064 R23 2.04873 0.00000 0.00000 0.00001 0.00001 2.04874 R24 2.62861 0.00002 0.00001 0.00005 0.00006 2.62867 R25 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04772 R26 2.63201 -0.00001 -0.00001 -0.00004 -0.00005 2.63196 R27 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R28 2.62791 0.00001 0.00001 0.00004 0.00005 2.62796 R29 2.04808 0.00000 -0.00000 0.00000 -0.00000 2.04808 R30 2.04652 -0.00000 0.00001 -0.00001 0.00000 2.04652 R31 1.82955 -0.00005 -0.00001 -0.00006 -0.00007 1.82948 A1 1.97148 0.00001 0.00006 -0.00005 0.00002 1.97150 A2 1.90393 -0.00000 0.00005 -0.00003 0.00001 1.90395 A3 1.87396 -0.00000 -0.00012 0.00005 -0.00007 1.87389 A4 1.90049 -0.00001 -0.00000 -0.00005 -0.00005 1.90045 A5 1.90203 -0.00001 0.00001 -0.00007 -0.00006 1.90198 A6 1.91130 0.00001 -0.00000 0.00015 0.00015 1.91145 A7 1.98742 -0.00003 -0.00007 -0.00012 -0.00019 1.98723 A8 1.82031 -0.00001 0.00004 -0.00007 -0.00002 1.82029 A9 1.87996 0.00002 -0.00001 0.00013 0.00012 1.88007 A10 1.95441 0.00002 0.00005 0.00009 0.00013 1.95454 A11 1.90958 0.00000 -0.00001 0.00001 0.00000 1.90958 A12 1.90849 -0.00001 0.00000 -0.00005 -0.00004 1.90844 A13 2.10776 -0.00001 0.00001 -0.00001 0.00000 2.10777 A14 2.10107 0.00000 -0.00000 -0.00002 -0.00002 2.10104 A15 2.07435 0.00001 -0.00001 0.00003 0.00002 2.07437 A16 2.10368 -0.00000 -0.00000 -0.00001 -0.00001 2.10367 A17 2.08747 -0.00001 -0.00002 -0.00003 -0.00004 2.08742 A18 2.09196 0.00001 0.00002 0.00004 0.00006 2.09201 A19 2.09790 -0.00000 0.00001 -0.00001 0.00001 2.09791 A20 2.09052 -0.00000 -0.00000 -0.00002 -0.00002 2.09050 A21 2.09476 0.00000 -0.00001 0.00002 0.00002 2.09477 A22 2.08831 -0.00000 -0.00001 0.00000 -0.00001 2.08830 A23 2.09714 0.00000 0.00000 0.00002 0.00002 2.09715 A24 2.09773 -0.00000 0.00001 -0.00002 -0.00001 2.09772 A25 2.09512 0.00000 -0.00000 0.00001 0.00001 2.09513 A26 2.09692 -0.00000 0.00001 -0.00002 -0.00002 2.09691 A27 2.09113 0.00000 -0.00000 0.00001 0.00001 2.09114 A28 2.10698 -0.00001 0.00001 -0.00003 -0.00001 2.10696 A29 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A30 2.08912 0.00000 -0.00001 0.00002 0.00002 2.08914 A31 1.90029 0.00001 0.00000 0.00002 0.00003 1.90031 A32 2.10290 -0.00001 0.00003 -0.00007 -0.00004 2.10286 A33 2.10554 0.00001 -0.00002 0.00005 0.00004 2.10558 A34 2.07473 0.00000 -0.00001 0.00002 0.00000 2.07473 A35 2.10692 -0.00000 0.00001 -0.00001 -0.00000 2.10692 A36 2.08742 -0.00001 -0.00003 -0.00001 -0.00005 2.08737 A37 2.08885 0.00001 0.00002 0.00003 0.00005 2.08890 A38 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A39 2.09079 0.00000 0.00001 0.00003 0.00004 2.09083 A40 2.09704 -0.00001 -0.00001 -0.00003 -0.00004 2.09700 A41 2.08762 0.00000 -0.00000 0.00000 0.00000 2.08763 A42 2.09801 -0.00001 -0.00001 -0.00004 -0.00005 2.09796 A43 2.09753 0.00001 0.00001 0.00004 0.00005 2.09758 A44 2.09808 -0.00000 -0.00000 -0.00001 -0.00001 2.09806 A45 2.09472 0.00001 0.00002 0.00004 0.00005 2.09478 A46 2.09038 -0.00000 -0.00001 -0.00003 -0.00004 2.09034 A47 2.10364 -0.00000 0.00001 -0.00001 0.00001 2.10365 A48 2.08585 0.00000 0.00005 -0.00000 0.00005 2.08590 A49 2.09355 -0.00000 -0.00007 0.00001 -0.00006 2.09350 A50 1.85350 0.00001 -0.00002 0.00006 0.00004 1.85354 D1 1.11930 0.00000 -0.00009 0.00015 0.00006 1.11936 D2 -3.02843 0.00001 -0.00005 0.00015 0.00010 -3.02833 D3 -1.00170 0.00000 -0.00003 0.00012 0.00009 -1.00161 D4 -3.04783 -0.00001 -0.00002 0.00004 0.00002 -3.04781 D5 -0.91237 0.00000 0.00003 0.00003 0.00006 -0.91231 D6 1.11436 -0.00001 0.00005 0.00000 0.00005 1.11441 D7 -0.97806 0.00000 -0.00007 0.00023 0.00017 -0.97789 D8 1.15740 0.00001 -0.00002 0.00023 0.00021 1.15760 D9 -3.09906 0.00001 0.00000 0.00020 0.00020 -3.09886 D10 -1.79919 -0.00000 -0.00086 0.00058 -0.00028 -1.79947 D11 1.33554 -0.00000 -0.00080 0.00051 -0.00029 1.33525 D12 2.36599 0.00000 -0.00096 0.00068 -0.00028 2.36571 D13 -0.78246 0.00000 -0.00090 0.00062 -0.00028 -0.78274 D14 0.28202 0.00000 -0.00096 0.00056 -0.00040 0.28162 D15 -2.86644 -0.00000 -0.00090 0.00050 -0.00040 -2.86684 D16 0.72984 -0.00000 -0.00003 -0.00028 -0.00031 0.72953 D17 2.88857 0.00000 0.00008 -0.00039 -0.00031 2.88826 D18 -1.31642 -0.00001 0.00009 -0.00041 -0.00032 -1.31674 D19 1.27062 -0.00000 0.00081 0.00057 0.00138 1.27200 D20 -1.86883 0.00000 0.00096 0.00065 0.00161 -1.86721 D21 -0.78924 0.00001 0.00077 0.00067 0.00144 -0.78780 D22 2.35450 0.00001 0.00092 0.00076 0.00167 2.35617 D23 -2.90809 0.00001 0.00074 0.00067 0.00141 -2.90668 D24 0.23565 0.00001 0.00089 0.00075 0.00164 0.23729 D25 2.97365 0.00001 -0.00209 0.00004 -0.00205 2.97160 D26 -1.15255 -0.00001 -0.00213 -0.00009 -0.00222 -1.15477 D27 0.96693 -0.00001 -0.00210 -0.00005 -0.00216 0.96477 D28 -3.13299 0.00000 0.00012 0.00012 0.00025 -3.13274 D29 0.02285 0.00000 0.00014 0.00009 0.00024 0.02308 D30 0.00649 0.00000 -0.00003 0.00004 0.00001 0.00650 D31 -3.12086 0.00000 -0.00000 0.00001 0.00000 -3.12086 D32 3.13062 -0.00000 -0.00010 -0.00018 -0.00028 3.13034 D33 -0.00903 -0.00000 -0.00014 -0.00015 -0.00029 -0.00932 D34 -0.00887 -0.00000 0.00004 -0.00010 -0.00005 -0.00892 D35 3.13467 -0.00000 0.00001 -0.00007 -0.00006 3.13461 D36 -0.00013 0.00000 -0.00000 0.00003 0.00002 -0.00010 D37 -3.13993 0.00000 0.00001 0.00001 0.00003 -3.13991 D38 3.12719 0.00000 -0.00003 0.00006 0.00003 3.12722 D39 -0.01262 0.00000 -0.00001 0.00005 0.00004 -0.01258 D40 -0.00398 -0.00000 0.00002 -0.00004 -0.00003 -0.00400 D41 -3.14012 -0.00000 0.00002 -0.00003 -0.00002 -3.14013 D42 3.13583 -0.00000 -0.00000 -0.00003 -0.00003 3.13580 D43 -0.00031 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 D44 0.00163 -0.00000 0.00000 -0.00001 -0.00001 0.00162 D45 -3.13493 0.00000 0.00000 0.00002 0.00003 -3.13490 D46 3.13777 -0.00000 0.00000 -0.00002 -0.00002 3.13775 D47 0.00121 0.00000 0.00000 0.00001 0.00001 0.00123 D48 0.00487 0.00000 -0.00003 0.00008 0.00005 0.00492 D49 -3.13867 0.00000 -0.00000 0.00005 0.00005 -3.13861 D50 3.14144 0.00000 -0.00003 0.00005 0.00001 3.14145 D51 -0.00210 0.00000 0.00000 0.00002 0.00002 -0.00208 D52 3.12409 -0.00000 0.00007 -0.00007 -0.00000 3.12408 D53 -0.01904 -0.00000 0.00008 -0.00005 0.00003 -0.01901 D54 -0.01076 0.00000 0.00000 -0.00001 -0.00000 -0.01076 D55 3.12929 0.00000 0.00002 0.00001 0.00003 3.12933 D56 -3.12776 0.00000 -0.00009 0.00013 0.00004 -3.12772 D57 0.03199 0.00000 -0.00010 0.00015 0.00005 0.03204 D58 0.00708 0.00000 -0.00003 0.00007 0.00004 0.00711 D59 -3.11636 0.00000 -0.00004 0.00008 0.00005 -3.11631 D60 0.00650 -0.00000 0.00003 -0.00003 -0.00000 0.00650 D61 3.14081 -0.00000 0.00001 -0.00004 -0.00003 3.14078 D62 -3.13355 -0.00000 0.00001 -0.00005 -0.00004 -3.13359 D63 0.00075 -0.00000 -0.00001 -0.00006 -0.00006 0.00069 D64 0.00159 -0.00000 -0.00003 0.00001 -0.00003 0.00156 D65 3.13592 -0.00000 -0.00001 -0.00001 -0.00002 3.13590 D66 -3.13269 -0.00000 -0.00002 0.00001 -0.00000 -3.13269 D67 0.00164 -0.00000 0.00001 -0.00000 0.00000 0.00165 D68 -0.00524 0.00000 0.00001 0.00005 0.00006 -0.00518 D69 3.13233 0.00000 0.00003 -0.00001 0.00002 3.13234 D70 -3.13957 0.00000 -0.00001 0.00007 0.00006 -3.13952 D71 -0.00201 0.00000 0.00001 0.00000 0.00001 -0.00200 D72 0.00086 -0.00000 0.00002 -0.00009 -0.00007 0.00080 D73 3.12422 -0.00000 0.00003 -0.00011 -0.00008 3.12414 D74 -3.13671 -0.00000 0.00000 -0.00002 -0.00002 -3.13673 D75 -0.01336 -0.00000 0.00001 -0.00004 -0.00003 -0.01339 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005589 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-6.692534D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153832 -0.010185 -0.017159 2 6 0 0.055127 -0.139279 1.520128 3 6 0 1.393466 -0.102374 2.224519 4 6 0 2.109661 1.092468 2.336541 5 6 0 3.344106 1.118750 2.975754 6 6 0 3.880334 -0.049541 3.512421 7 6 0 3.172020 -1.242330 3.409770 8 6 0 1.934945 -1.265572 2.771804 9 1 0 1.386269 -2.197952 2.697388 10 1 0 3.578770 -2.154601 3.829827 11 1 0 4.841783 -0.027997 4.011608 12 1 0 3.888317 2.052391 3.057056 13 1 0 1.691628 2.006784 1.932905 14 8 0 -0.791930 0.955145 1.914965 15 1 0 -1.024141 0.850226 2.845192 16 1 0 -0.447749 -1.086136 1.743510 17 6 0 0.882348 -1.167634 -0.660382 18 6 0 2.199660 -1.021572 -1.093164 19 6 0 2.882139 -2.090399 -1.667361 20 6 0 2.248637 -3.319093 -1.822144 21 6 0 0.929690 -3.471201 -1.401357 22 6 0 0.251734 -2.402965 -0.824147 23 1 0 -0.778901 -2.521211 -0.513275 24 1 0 0.426902 -4.423110 -1.526608 25 1 0 2.775853 -4.151218 -2.273609 26 1 0 3.905407 -1.960031 -1.999217 27 1 0 2.696728 -0.064500 -0.982221 28 8 0 -1.162485 0.069014 -0.564546 29 1 0 -1.664253 0.653266 0.022088 30 1 0 0.697224 0.917868 -0.233585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545852 0.000000 3 C 2.563261 1.512838 0.000000 4 C 3.252846 2.530779 1.397544 0.000000 5 C 4.517728 3.810363 2.420846 1.390374 0.000000 6 C 5.132864 4.313871 2.801070 2.412915 1.393002 7 C 4.729849 3.808213 2.422307 2.780595 2.406799 8 C 3.539304 2.523676 1.394901 2.404232 2.777107 9 H 3.697836 2.719561 2.148280 3.388270 3.861493 10 H 5.579248 4.670362 3.400618 3.864148 3.391067 11 H 6.181275 5.397400 3.884599 3.394964 2.151989 12 H 5.258459 4.675351 3.400060 2.145742 1.083725 13 H 3.199332 2.730220 2.149996 1.083350 2.146351 14 O 2.357844 1.439155 2.447473 2.935271 4.273036 15 H 3.212628 1.974774 2.671611 3.184041 4.378439 16 H 2.149307 1.095135 2.142249 3.411502 4.556107 17 C 1.511343 2.548810 3.117478 3.949165 4.950686 18 C 2.523113 3.493817 3.535801 4.029906 4.737809 19 C 3.807113 4.686038 4.616830 5.172871 5.663089 20 C 4.312198 5.108178 5.239664 6.064309 6.626789 21 C 3.807439 4.516817 4.971022 6.015919 6.786469 22 C 2.527095 3.264744 3.986306 5.065560 6.033614 23 H 2.724220 3.240977 4.250349 5.433592 6.513205 24 H 4.671928 5.269917 5.802927 6.940980 7.713207 25 H 5.395805 6.155521 6.207840 7.013810 7.459979 26 H 4.669558 5.524996 5.253635 5.598326 5.877439 27 H 2.720407 3.639423 3.461662 3.563342 4.181477 28 O 1.427795 2.423186 3.786970 4.491181 5.826237 29 H 1.935753 2.414233 3.843350 4.448822 5.833051 30 H 1.096995 2.146010 2.750985 2.937857 4.164876 6 7 8 9 10 6 C 0.000000 7 C 1.391039 0.000000 8 C 2.410763 1.392083 0.000000 9 H 3.391210 2.147000 1.084397 0.000000 10 H 2.150108 1.083574 2.147544 2.468067 0.000000 11 H 1.083530 2.150563 3.393879 4.286777 2.480059 12 H 2.150707 3.390084 3.860817 4.945202 4.288563 13 H 3.393196 3.863862 3.386925 4.284563 4.947397 14 O 5.038979 4.772445 3.619613 3.911362 5.695632 15 H 5.030769 4.722849 3.638429 3.888870 5.584377 16 H 4.789141 3.987925 2.601310 2.347262 4.659097 17 C 5.258358 4.670579 3.591302 3.548255 5.329800 18 C 4.998091 4.612009 3.881699 4.051390 5.236558 19 C 5.656115 5.155629 4.613427 4.615217 5.541525 20 C 6.466064 5.704253 5.041797 4.735695 5.921999 21 C 6.675272 5.756983 4.826034 4.316171 6.009687 22 C 6.124636 5.272684 4.130101 3.705457 5.726284 23 H 6.635047 5.712757 4.442222 3.885977 6.163297 24 H 7.513062 6.482350 5.542616 4.869687 6.616026 25 H 7.177866 6.396825 5.872842 5.518786 6.471714 26 H 5.833417 5.505460 5.208420 5.334863 5.841430 27 H 4.647898 4.571955 4.014423 4.450668 5.319993 28 O 6.485810 6.025176 4.744093 4.719692 6.836262 29 H 6.589294 6.201549 4.919055 4.959068 7.062031 30 H 5.010052 4.905619 3.915574 4.332865 5.852750 11 12 13 14 15 11 H 0.000000 12 H 2.479573 0.000000 13 H 4.287752 2.468044 0.000000 14 O 6.091075 4.940954 2.697096 0.000000 15 H 6.044903 5.061850 3.089545 0.964495 0.000000 16 H 5.851758 5.511553 3.765495 2.077182 2.301180 17 C 6.229236 5.764004 4.178157 3.733873 4.471633 18 C 5.833241 5.433704 4.311163 4.680370 5.422837 19 C 6.351724 6.363585 5.582664 5.967175 6.653527 20 C 7.182506 7.439622 6.540307 6.440508 7.062458 21 C 7.514008 7.690317 6.458031 5.792625 6.365953 22 C 7.077680 6.938203 5.396342 4.457451 5.067066 23 H 7.634315 7.446343 5.708769 4.240468 4.765085 24 H 8.335468 8.655835 7.410215 6.500431 7.001873 25 H 7.795702 8.254594 7.535999 7.506541 8.102870 26 H 6.382756 6.454899 6.008163 6.773777 7.460984 27 H 5.435156 4.713478 3.714620 4.648021 5.415781 28 O 7.549956 6.523832 4.258893 2.659044 3.500820 29 H 7.662173 6.480711 4.092086 2.105959 2.901457 30 H 6.007802 4.722132 2.620735 2.614429 3.527965 16 17 18 19 20 16 H 0.000000 17 C 2.748544 0.000000 18 C 3.880677 1.394254 0.000000 19 C 4.871420 2.421707 1.392074 0.000000 20 C 4.997047 2.800930 2.410894 1.391032 0.000000 21 C 4.180437 2.420270 2.776416 2.406123 1.392774 22 C 2.969205 1.396616 2.403129 2.779881 2.413070 23 H 2.694843 2.147920 3.384821 3.862735 3.393484 24 H 4.753323 3.399398 3.860182 3.389623 2.150561 25 H 5.993628 3.884538 3.394132 2.150769 1.083609 26 H 5.807035 3.399891 2.147373 1.083606 2.150184 27 H 4.284983 2.147664 1.084146 2.146639 3.390963 28 O 2.678122 2.391616 3.573910 4.715745 4.969565 29 H 2.732891 3.204156 4.356454 5.572397 5.872949 30 H 3.039062 2.136760 2.599542 3.984876 4.783538 21 22 23 24 25 21 C 0.000000 22 C 1.390656 0.000000 23 H 2.147196 1.082973 0.000000 24 H 1.083797 2.145955 2.469417 0.000000 25 H 2.152107 3.395365 4.288586 2.479820 0.000000 26 H 3.390570 3.863458 4.946280 4.288370 2.480420 27 H 3.860532 3.386945 4.281978 4.944284 4.286631 28 O 4.196495 2.859735 2.618975 4.861162 6.020113 29 H 5.076018 3.705086 3.338827 5.704470 6.933096 30 H 4.547709 3.402228 3.752924 5.501912 5.846198 26 27 28 29 30 26 H 0.000000 27 H 2.467432 0.000000 28 O 5.644363 3.884045 0.000000 29 H 6.475809 4.532326 0.968122 0.000000 30 H 4.657488 2.350217 2.070896 2.389970 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606292 1.470768 -0.508016 2 6 0 0.579051 1.465939 0.484253 3 6 0 1.518077 0.292654 0.310158 4 6 0 2.387640 0.228881 -0.782053 5 6 0 3.241195 -0.856808 -0.942878 6 6 0 3.237697 -1.894591 -0.013658 7 6 0 2.378912 -1.836957 1.079116 8 6 0 1.527248 -0.747534 1.239499 9 1 0 0.862038 -0.706994 2.094934 10 1 0 2.373997 -2.636814 1.810099 11 1 0 3.904133 -2.739696 -0.138950 12 1 0 3.911620 -0.892957 -1.793573 13 1 0 2.404353 1.039310 -1.500781 14 8 0 1.239843 2.723625 0.254589 15 1 0 1.900346 2.859644 0.944143 16 1 0 0.165045 1.453459 1.498040 17 6 0 -1.534309 0.292242 -0.323570 18 6 0 -1.488941 -0.788270 -1.203559 19 6 0 -2.327055 -1.885517 -1.026124 20 6 0 -3.228179 -1.909727 0.033291 21 6 0 -3.286922 -0.830417 0.911618 22 6 0 -2.445468 0.262513 0.734466 23 1 0 -2.505935 1.106538 1.410334 24 1 0 -3.992492 -0.838520 1.734248 25 1 0 -3.885393 -2.760267 0.170623 26 1 0 -2.279786 -2.716886 -1.719518 27 1 0 -0.794095 -0.772399 -2.035610 28 8 0 -1.351634 2.676820 -0.339189 29 1 0 -0.699707 3.384430 -0.231771 30 1 0 -0.185719 1.438537 -1.520674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7352243 0.4274935 0.3175483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1050.0031819588 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000085 0.000084 0.000093 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1790 728. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2233 1200. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507568 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007497 0.000004883 0.000022078 2 6 -0.000035872 0.000038250 0.000005409 3 6 0.000020869 0.000008051 0.000003350 4 6 -0.000018061 -0.000005883 -0.000004365 5 6 0.000016315 -0.000009585 0.000009599 6 6 -0.000000145 0.000018689 -0.000003129 7 6 -0.000016291 -0.000008269 -0.000006926 8 6 0.000009032 -0.000009781 0.000003043 9 1 -0.000000936 0.000000952 0.000001042 10 1 0.000001021 0.000000066 0.000000149 11 1 -0.000000329 -0.000002570 0.000000485 12 1 -0.000001782 0.000000474 0.000001171 13 1 -0.000002663 -0.000000523 0.000000430 14 8 0.000019567 -0.000037239 -0.000012998 15 1 -0.000004551 0.000004544 0.000002787 16 1 0.000000760 -0.000002449 0.000004717 17 6 -0.000001270 -0.000006004 -0.000016684 18 6 0.000002045 -0.000002788 -0.000000296 19 6 -0.000000090 0.000006590 0.000000917 20 6 -0.000003844 -0.000002604 0.000001464 21 6 0.000003253 -0.000000929 -0.000003103 22 6 -0.000000087 -0.000001833 -0.000001647 23 1 -0.000000160 0.000001694 0.000000635 24 1 0.000000188 0.000000593 -0.000000412 25 1 0.000002742 0.000002495 -0.000001545 26 1 0.000000319 -0.000000993 -0.000001298 27 1 -0.000000410 0.000001722 0.000002166 28 8 -0.000011217 0.000006819 -0.000000387 29 1 0.000005651 -0.000005327 -0.000003022 30 1 0.000008448 0.000000956 -0.000003629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038250 RMS 0.000009682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036059 RMS 0.000004731 Search for a local minimum. Step number 23 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 DE= -1.20D-07 DEPred=-6.69D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 5.43D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00186 0.00225 0.00327 0.00443 0.00797 Eigenvalues --- 0.01477 0.01744 0.02113 0.02126 0.02159 Eigenvalues --- 0.02171 0.02180 0.02188 0.02192 0.02195 Eigenvalues --- 0.02197 0.02198 0.02199 0.02202 0.02204 Eigenvalues --- 0.02211 0.02245 0.02268 0.04922 0.05317 Eigenvalues --- 0.05638 0.06252 0.07920 0.08606 0.14276 Eigenvalues --- 0.15507 0.15748 0.15995 0.15998 0.16001 Eigenvalues --- 0.16001 0.16003 0.16011 0.16021 0.16063 Eigenvalues --- 0.16589 0.17747 0.18877 0.19478 0.21857 Eigenvalues --- 0.22001 0.22002 0.22054 0.22541 0.23302 Eigenvalues --- 0.23706 0.23948 0.25388 0.28774 0.31026 Eigenvalues --- 0.31500 0.34231 0.34736 0.35366 0.35422 Eigenvalues --- 0.35537 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35579 0.35710 0.35757 0.40108 0.41654 Eigenvalues --- 0.42447 0.42630 0.42741 0.42998 0.45300 Eigenvalues --- 0.46272 0.46691 0.46864 0.46917 0.46990 Eigenvalues --- 0.47149 0.47195 0.54550 0.55657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.73955895D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34607 -0.07426 -0.63339 0.34460 0.01697 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077995 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92124 0.00000 0.00013 -0.00008 0.00005 2.92129 R2 2.85603 0.00001 0.00004 0.00001 0.00005 2.85607 R3 2.69814 0.00001 -0.00007 0.00007 0.00000 2.69815 R4 2.07302 0.00001 0.00003 -0.00001 0.00002 2.07304 R5 2.85885 0.00001 0.00004 0.00001 0.00005 2.85890 R6 2.71961 -0.00004 -0.00015 0.00001 -0.00014 2.71947 R7 2.06951 0.00000 0.00002 -0.00001 0.00001 2.06951 R8 2.64098 -0.00001 -0.00004 0.00001 -0.00004 2.64094 R9 2.63598 0.00000 0.00003 -0.00001 0.00002 2.63600 R10 2.62743 0.00001 0.00004 -0.00000 0.00004 2.62747 R11 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R12 2.63239 -0.00001 -0.00004 0.00000 -0.00004 2.63236 R13 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R14 2.62868 0.00001 0.00004 -0.00001 0.00004 2.62872 R15 2.04757 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R16 2.63066 -0.00001 -0.00004 0.00001 -0.00004 2.63062 R17 2.04766 -0.00000 0.00000 -0.00000 0.00000 2.04766 R18 2.04921 -0.00000 -0.00001 0.00000 -0.00000 2.04921 R19 1.82263 0.00000 0.00001 -0.00001 0.00000 1.82263 R20 2.63476 -0.00000 0.00004 -0.00003 0.00001 2.63477 R21 2.63922 0.00000 -0.00004 0.00004 -0.00000 2.63922 R22 2.63064 -0.00000 -0.00005 0.00003 -0.00001 2.63063 R23 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R24 2.62867 0.00000 0.00005 -0.00004 0.00001 2.62868 R25 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R26 2.63196 -0.00000 -0.00004 0.00003 -0.00001 2.63195 R27 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R28 2.62796 0.00000 0.00004 -0.00003 0.00001 2.62797 R29 2.04808 0.00000 -0.00000 -0.00000 -0.00000 2.04808 R30 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04653 R31 1.82948 -0.00001 -0.00006 0.00005 -0.00002 1.82947 A1 1.97150 0.00001 -0.00001 0.00008 0.00007 1.97157 A2 1.90395 -0.00001 0.00003 -0.00001 0.00002 1.90397 A3 1.87389 -0.00000 0.00003 -0.00004 -0.00001 1.87388 A4 1.90045 -0.00001 -0.00005 0.00001 -0.00003 1.90041 A5 1.90198 -0.00001 -0.00008 0.00001 -0.00007 1.90191 A6 1.91145 0.00000 0.00009 -0.00007 0.00001 1.91147 A7 1.98723 -0.00001 -0.00012 -0.00002 -0.00014 1.98709 A8 1.82029 -0.00000 0.00001 0.00000 0.00002 1.82030 A9 1.88007 0.00001 0.00004 0.00003 0.00007 1.88014 A10 1.95454 0.00001 0.00009 -0.00002 0.00007 1.95461 A11 1.90958 0.00000 -0.00001 -0.00001 -0.00002 1.90957 A12 1.90844 -0.00000 -0.00001 0.00003 0.00001 1.90845 A13 2.10777 -0.00001 -0.00003 -0.00001 -0.00003 2.10773 A14 2.10104 0.00000 0.00001 0.00000 0.00001 2.10105 A15 2.07437 0.00001 0.00002 0.00001 0.00003 2.07440 A16 2.10367 -0.00000 -0.00001 -0.00000 -0.00001 2.10366 A17 2.08742 -0.00000 -0.00002 0.00000 -0.00002 2.08740 A18 2.09201 0.00000 0.00003 0.00000 0.00003 2.09204 A19 2.09791 -0.00000 -0.00001 -0.00001 -0.00001 2.09790 A20 2.09050 -0.00000 -0.00002 0.00001 -0.00001 2.09049 A21 2.09477 0.00000 0.00002 0.00000 0.00002 2.09480 A22 2.08830 0.00000 0.00000 0.00000 0.00001 2.08831 A23 2.09715 0.00000 0.00001 0.00000 0.00002 2.09717 A24 2.09772 -0.00000 -0.00001 -0.00001 -0.00002 2.09770 A25 2.09513 0.00000 0.00001 0.00000 0.00001 2.09514 A26 2.09691 -0.00000 -0.00002 -0.00000 -0.00002 2.09688 A27 2.09114 0.00000 0.00001 0.00000 0.00001 2.09115 A28 2.10696 -0.00000 -0.00002 -0.00001 -0.00003 2.10693 A29 2.08709 0.00000 -0.00001 0.00001 0.00001 2.08709 A30 2.08914 0.00000 0.00002 -0.00001 0.00002 2.08916 A31 1.90031 0.00001 0.00006 0.00004 0.00010 1.90042 A32 2.10286 -0.00000 -0.00001 -0.00001 -0.00002 2.10283 A33 2.10558 0.00000 0.00001 0.00001 0.00002 2.10560 A34 2.07473 -0.00000 -0.00000 0.00000 0.00000 2.07473 A35 2.10692 0.00000 -0.00000 0.00000 0.00000 2.10692 A36 2.08737 -0.00000 -0.00005 0.00003 -0.00002 2.08735 A37 2.08890 0.00000 0.00005 -0.00003 0.00002 2.08892 A38 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A39 2.09083 0.00000 0.00004 -0.00002 0.00002 2.09085 A40 2.09700 -0.00000 -0.00004 0.00002 -0.00002 2.09697 A41 2.08763 0.00000 0.00000 -0.00000 0.00000 2.08763 A42 2.09796 -0.00000 -0.00005 0.00002 -0.00003 2.09793 A43 2.09758 0.00000 0.00004 -0.00002 0.00003 2.09760 A44 2.09806 -0.00000 -0.00001 0.00001 -0.00001 2.09806 A45 2.09478 0.00000 0.00004 -0.00003 0.00001 2.09479 A46 2.09034 0.00000 -0.00003 0.00002 -0.00001 2.09033 A47 2.10365 -0.00000 0.00001 -0.00001 0.00000 2.10365 A48 2.08590 -0.00000 0.00002 -0.00003 -0.00000 2.08590 A49 2.09350 0.00000 -0.00003 0.00003 0.00000 2.09350 A50 1.85354 -0.00000 0.00006 -0.00009 -0.00002 1.85352 D1 1.11936 0.00000 0.00048 0.00002 0.00049 1.11986 D2 -3.02833 0.00001 0.00053 -0.00002 0.00051 -3.02782 D3 -1.00161 0.00000 0.00054 0.00002 0.00056 -1.00105 D4 -3.04781 0.00000 0.00043 0.00008 0.00052 -3.04729 D5 -0.91231 0.00000 0.00048 0.00005 0.00053 -0.91178 D6 1.11441 0.00000 0.00049 0.00009 0.00058 1.11499 D7 -0.97789 0.00000 0.00057 -0.00003 0.00054 -0.97735 D8 1.15760 0.00000 0.00062 -0.00007 0.00055 1.15816 D9 -3.09886 0.00000 0.00063 -0.00002 0.00060 -3.09826 D10 -1.79947 -0.00000 -0.00003 0.00001 -0.00002 -1.79949 D11 1.33525 -0.00000 -0.00011 0.00007 -0.00004 1.33521 D12 2.36571 -0.00000 -0.00003 -0.00005 -0.00008 2.36564 D13 -0.78274 -0.00000 -0.00011 0.00001 -0.00009 -0.78284 D14 0.28162 0.00000 -0.00005 0.00002 -0.00003 0.28159 D15 -2.86684 0.00000 -0.00014 0.00008 -0.00005 -2.86689 D16 0.72953 -0.00001 -0.00031 -0.00004 -0.00036 0.72917 D17 2.88826 0.00001 -0.00034 0.00006 -0.00027 2.88799 D18 -1.31674 -0.00000 -0.00041 0.00005 -0.00037 -1.31711 D19 1.27200 -0.00000 0.00067 0.00003 0.00070 1.27270 D20 -1.86721 -0.00000 0.00075 0.00002 0.00077 -1.86644 D21 -0.78780 0.00000 0.00067 0.00005 0.00072 -0.78708 D22 2.35617 0.00000 0.00075 0.00005 0.00080 2.35697 D23 -2.90668 0.00000 0.00063 0.00004 0.00068 -2.90601 D24 0.23729 0.00000 0.00072 0.00003 0.00075 0.23804 D25 2.97160 0.00000 -0.00015 0.00006 -0.00010 2.97150 D26 -1.15477 -0.00000 -0.00024 0.00002 -0.00022 -1.15499 D27 0.96477 -0.00000 -0.00020 0.00001 -0.00019 0.96458 D28 -3.13274 0.00000 0.00008 0.00001 0.00009 -3.13265 D29 0.02308 0.00000 0.00009 -0.00000 0.00008 0.02316 D30 0.00650 0.00000 0.00000 0.00001 0.00002 0.00652 D31 -3.12086 0.00000 0.00001 0.00000 0.00001 -3.12085 D32 3.13034 -0.00000 -0.00010 0.00000 -0.00010 3.13024 D33 -0.00932 -0.00000 -0.00015 0.00002 -0.00013 -0.00945 D34 -0.00892 -0.00000 -0.00001 -0.00001 -0.00002 -0.00894 D35 3.13461 -0.00000 -0.00007 0.00001 -0.00006 3.13456 D36 -0.00010 -0.00000 0.00001 -0.00001 0.00000 -0.00010 D37 -3.13991 0.00000 0.00003 -0.00001 0.00002 -3.13988 D38 3.12722 -0.00000 0.00001 0.00000 0.00001 3.12723 D39 -0.01258 0.00000 0.00003 0.00000 0.00003 -0.01255 D40 -0.00400 -0.00000 -0.00002 0.00000 -0.00001 -0.00402 D41 -3.14013 -0.00000 -0.00002 0.00001 -0.00001 -3.14015 D42 3.13580 -0.00000 -0.00003 0.00000 -0.00003 3.13576 D43 -0.00033 -0.00000 -0.00003 0.00000 -0.00003 -0.00037 D44 0.00162 0.00000 0.00000 0.00000 0.00001 0.00162 D45 -3.13490 0.00000 0.00002 -0.00001 0.00001 -3.13489 D46 3.13775 0.00000 0.00000 0.00000 0.00001 3.13775 D47 0.00123 0.00000 0.00002 -0.00001 0.00001 0.00124 D48 0.00492 0.00000 0.00001 -0.00000 0.00001 0.00493 D49 -3.13861 0.00000 0.00006 -0.00002 0.00004 -3.13857 D50 3.14145 0.00000 -0.00000 0.00001 0.00001 3.14146 D51 -0.00208 0.00000 0.00005 -0.00001 0.00004 -0.00204 D52 3.12408 -0.00000 -0.00007 0.00009 0.00002 3.12410 D53 -0.01901 0.00000 -0.00007 0.00009 0.00003 -0.01899 D54 -0.01076 0.00000 0.00001 0.00003 0.00004 -0.01073 D55 3.12933 0.00000 0.00001 0.00003 0.00004 3.12937 D56 -3.12772 0.00000 0.00009 -0.00009 -0.00000 -3.12772 D57 0.03204 -0.00000 0.00009 -0.00011 -0.00002 0.03202 D58 0.00711 -0.00000 0.00001 -0.00003 -0.00002 0.00709 D59 -3.11631 -0.00000 0.00001 -0.00005 -0.00003 -3.11634 D60 0.00650 -0.00000 -0.00001 -0.00002 -0.00003 0.00647 D61 3.14078 -0.00000 -0.00003 -0.00000 -0.00003 3.14075 D62 -3.13359 -0.00000 -0.00002 -0.00002 -0.00004 -3.13363 D63 0.00069 -0.00000 -0.00003 0.00000 -0.00003 0.00066 D64 0.00156 0.00000 0.00001 0.00000 0.00001 0.00157 D65 3.13590 0.00000 0.00001 -0.00001 0.00000 3.13590 D66 -3.13269 0.00000 0.00002 -0.00002 0.00000 -3.13269 D67 0.00165 -0.00000 0.00003 -0.00003 -0.00000 0.00165 D68 -0.00518 0.00000 0.00001 0.00000 0.00001 -0.00517 D69 3.13234 0.00000 0.00002 -0.00000 0.00002 3.13237 D70 -3.13952 0.00000 0.00000 0.00001 0.00001 -3.13950 D71 -0.00200 0.00000 0.00002 0.00001 0.00003 -0.00197 D72 0.00080 -0.00000 -0.00001 0.00001 -0.00000 0.00079 D73 3.12414 0.00000 -0.00002 0.00003 0.00001 3.12415 D74 -3.13673 -0.00000 -0.00003 0.00001 -0.00002 -3.13675 D75 -0.01339 0.00000 -0.00003 0.00003 -0.00000 -0.01339 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002769 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-1.808926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154228 -0.010186 -0.017144 2 6 0 0.055216 -0.139311 1.520147 3 6 0 1.393524 -0.102214 2.224641 4 6 0 2.109108 1.092899 2.337413 5 6 0 3.343578 1.119382 2.976616 6 6 0 3.880385 -0.048983 3.512491 7 6 0 3.172642 -1.242069 3.409091 8 6 0 1.935571 -1.265518 2.771165 9 1 0 1.387324 -2.198103 2.696196 10 1 0 3.579870 -2.154400 3.828555 11 1 0 4.841842 -0.027314 4.011658 12 1 0 3.887308 2.053250 3.058521 13 1 0 1.690584 2.007251 1.934369 14 8 0 -0.792040 0.954923 1.914821 15 1 0 -1.024547 0.849982 2.844972 16 1 0 -0.447518 -1.086258 1.743486 17 6 0 0.882434 -1.167840 -0.660406 18 6 0 2.199849 -1.022158 -1.093013 19 6 0 2.882042 -2.091132 -1.667257 20 6 0 2.248165 -3.319616 -1.822233 21 6 0 0.929131 -3.471354 -1.401601 22 6 0 0.251449 -2.402954 -0.824358 23 1 0 -0.779254 -2.520907 -0.513595 24 1 0 0.426052 -4.423093 -1.526980 25 1 0 2.775189 -4.151841 -2.273738 26 1 0 3.905386 -1.961076 -1.999004 27 1 0 2.697204 -0.065255 -0.981879 28 8 0 -1.161957 0.069542 -0.564779 29 1 0 -1.663682 0.653695 0.021975 30 1 0 0.698038 0.917669 -0.233428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545879 0.000000 3 C 2.563186 1.512863 0.000000 4 C 3.253043 2.530758 1.397524 0.000000 5 C 4.517795 3.810371 2.420841 1.390395 0.000000 6 C 5.132648 4.313874 2.801048 2.412908 1.392983 7 C 4.729423 3.808218 2.422282 2.780589 2.406803 8 C 3.538885 2.523712 1.394912 2.404243 2.777128 9 H 3.697259 2.719601 2.148291 3.388273 3.861511 10 H 5.578716 4.670387 3.400605 3.864142 3.391059 11 H 6.181041 5.397403 3.884577 3.394969 2.151981 12 H 5.258647 4.675345 3.400050 2.145755 1.083725 13 H 3.199819 2.730154 2.149964 1.083350 2.146388 14 O 2.357827 1.439083 2.447491 2.935009 4.272913 15 H 3.212648 1.974779 2.671807 3.183774 4.378404 16 H 2.149384 1.095140 2.142263 3.411424 4.556080 17 C 1.511368 2.548916 3.117735 3.950011 4.951418 18 C 2.523122 3.493919 3.535999 4.031070 4.738796 19 C 3.807122 4.686160 4.617181 5.174251 5.664448 20 C 4.312220 5.108313 5.240161 6.065664 6.628241 21 C 3.807477 4.516951 4.971559 6.017057 6.787723 22 C 2.527130 3.264857 3.986746 5.066427 6.034527 23 H 2.724256 3.241056 4.250762 5.434195 6.513909 24 H 4.671963 5.270037 5.803504 6.942073 7.714490 25 H 5.395828 6.155665 6.208373 7.015246 7.461573 26 H 4.669574 5.525130 5.253951 5.599812 5.878915 27 H 2.720381 3.639466 3.461606 3.564390 4.182205 28 O 1.427797 2.423231 3.786931 4.491085 5.826104 29 H 1.935734 2.414123 3.843130 4.448382 5.832617 30 H 1.097006 2.146032 2.750630 2.937865 4.164607 6 7 8 9 10 6 C 0.000000 7 C 1.391059 0.000000 8 C 2.410772 1.392065 0.000000 9 H 3.391225 2.146993 1.084394 0.000000 10 H 2.150113 1.083574 2.147534 2.468077 0.000000 11 H 1.083530 2.150569 3.393874 4.286777 2.480039 12 H 2.150702 3.390099 3.860838 4.945220 4.288565 13 H 3.393199 3.863856 3.386925 4.284548 4.947392 14 O 5.039041 4.772663 3.619882 3.911745 5.695951 15 H 5.031112 4.723484 3.639105 3.889741 5.585195 16 H 4.789161 3.987991 2.601417 2.347446 4.659216 17 C 5.258576 4.670264 3.590865 3.547271 5.329187 18 C 4.998193 4.611250 3.880842 4.049832 5.235290 19 C 5.656576 5.155062 4.612704 4.613604 5.540300 20 C 6.466874 5.704175 5.041462 4.734452 5.921366 21 C 6.676138 5.757240 4.826035 4.315443 6.009602 22 C 6.125244 5.272866 4.130111 3.704926 5.726235 23 H 6.635662 5.713175 4.442513 3.886003 6.163648 24 H 7.514088 6.482860 5.542831 4.869275 6.616290 25 H 7.178812 6.396819 5.872552 5.517563 6.471110 26 H 5.833807 5.504669 5.207541 5.333078 5.839845 27 H 4.647530 4.570727 4.013234 4.448939 5.318261 28 O 6.485630 6.025007 4.744005 4.719640 6.836097 29 H 6.588941 6.201331 4.918948 4.959118 7.061890 30 H 5.009357 4.904699 3.914763 4.331957 5.851689 11 12 13 14 15 11 H 0.000000 12 H 2.479587 0.000000 13 H 4.287775 2.468082 0.000000 14 O 6.091153 4.940715 2.696516 0.000000 15 H 6.045273 5.061599 3.088755 0.964497 0.000000 16 H 5.851777 5.511492 3.765331 2.077131 2.301143 17 C 6.229438 5.764990 4.179374 3.733869 4.471673 18 C 5.833310 5.435153 4.312970 4.680525 5.423040 19 C 6.352184 6.365488 5.584625 5.967295 6.653706 20 C 7.183363 7.441521 6.542054 6.440505 7.062506 21 C 7.514925 7.691862 6.459383 5.792496 6.365861 22 C 7.078307 6.939307 5.397369 4.457276 5.066926 23 H 7.634962 7.447128 5.709364 4.240137 4.764770 24 H 8.336581 8.657374 7.411431 6.500215 7.001680 25 H 7.796729 8.256691 7.537835 7.506543 8.102927 26 H 6.383138 6.457066 6.010357 6.773986 7.461260 27 H 5.434733 4.714789 3.716593 4.648274 5.416076 28 O 7.549752 6.523686 4.258808 2.658788 3.500624 29 H 7.661801 6.480190 4.091512 2.105556 2.901092 30 H 6.007068 4.722067 2.621389 2.614707 3.528233 16 17 18 19 20 16 H 0.000000 17 C 2.748477 0.000000 18 C 3.880514 1.394258 0.000000 19 C 4.871233 2.421704 1.392067 0.000000 20 C 4.996894 2.800929 2.410894 1.391039 0.000000 21 C 4.180361 2.420274 2.776420 2.406127 1.392769 22 C 2.969186 1.396613 2.403130 2.779880 2.413068 23 H 2.694936 2.147917 3.384822 3.862736 3.393484 24 H 4.753266 3.399398 3.860186 3.389632 2.150565 25 H 5.993474 3.884537 3.394119 2.150757 1.083610 26 H 5.806834 3.399898 2.147381 1.083607 2.150177 27 H 4.284780 2.147657 1.084148 2.146646 3.390973 28 O 2.678504 2.391609 3.573875 4.715708 4.969558 29 H 2.733147 3.204113 4.356438 5.572359 5.872891 30 H 3.039114 2.136740 2.599471 3.984799 4.783490 21 22 23 24 25 21 C 0.000000 22 C 1.390662 0.000000 23 H 2.147204 1.082974 0.000000 24 H 1.083797 2.145955 2.469417 0.000000 25 H 2.152118 3.395375 4.288602 2.479853 0.000000 26 H 3.390564 3.863458 4.946281 4.288368 2.480379 27 H 3.860539 3.386941 4.281971 4.944291 4.286627 28 O 4.196530 2.859778 2.619066 4.861210 6.020111 29 H 5.075951 3.705011 3.338734 5.704386 6.933040 30 H 4.547698 3.402231 3.752957 5.501907 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467465 0.000000 28 O 5.644322 3.883976 0.000000 29 H 6.475793 4.532321 0.968113 0.000000 30 H 4.657415 2.350103 2.070916 2.390112 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605948 1.470540 -0.508086 2 6 0 0.579177 1.465734 0.484485 3 6 0 1.518265 0.292474 0.310330 4 6 0 2.388565 0.229357 -0.781306 5 6 0 3.242112 -0.856341 -0.942287 6 6 0 3.237829 -1.894743 -0.013792 7 6 0 2.378283 -1.837743 1.078443 8 6 0 1.526655 -0.748341 1.238992 9 1 0 0.860886 -0.708270 2.094011 10 1 0 2.372781 -2.638107 1.808868 11 1 0 3.904231 -2.739860 -0.139183 12 1 0 3.913137 -0.891967 -1.792533 13 1 0 2.405850 1.040291 -1.499452 14 8 0 1.239864 2.723453 0.255153 15 1 0 1.900146 2.859581 0.944900 16 1 0 0.164995 1.453037 1.498203 17 6 0 -1.534336 0.292279 -0.323620 18 6 0 -1.488998 -0.788429 -1.203376 19 6 0 -2.327446 -1.885415 -1.025959 20 6 0 -3.228858 -1.909188 0.033229 21 6 0 -3.287556 -0.829701 0.911333 22 6 0 -2.445775 0.262986 0.734184 23 1 0 -2.506193 1.107153 1.409880 24 1 0 -3.993328 -0.837463 1.733794 25 1 0 -3.886320 -2.759544 0.170522 26 1 0 -2.280230 -2.716939 -1.719171 27 1 0 -0.793896 -0.772894 -2.035223 28 8 0 -1.351080 2.676801 -0.339813 29 1 0 -0.699025 3.384239 -0.232121 30 1 0 -0.185124 1.437893 -1.520638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353350 0.4274404 0.3175062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1049.9952096734 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000053 0.000054 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1801 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 789 721. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507607 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005665 0.000003365 0.000005782 2 6 -0.000014101 0.000008584 -0.000000280 3 6 0.000005477 0.000000042 0.000001799 4 6 -0.000003908 -0.000001727 -0.000000870 5 6 0.000002785 -0.000001708 0.000002454 6 6 -0.000000488 0.000003208 -0.000000352 7 6 -0.000003097 -0.000002551 -0.000001196 8 6 0.000001250 -0.000001255 0.000000801 9 1 -0.000000404 -0.000000431 -0.000000492 10 1 0.000000308 -0.000000313 0.000000189 11 1 -0.000000333 -0.000001513 0.000000775 12 1 -0.000000694 -0.000000418 0.000000906 13 1 -0.000000331 -0.000000199 0.000000942 14 8 0.000007308 -0.000009289 -0.000002995 15 1 -0.000000193 0.000000157 -0.000000098 16 1 0.000001093 -0.000001390 -0.000000086 17 6 0.000002371 0.000000210 -0.000001443 18 6 -0.000001686 0.000002344 0.000001615 19 6 0.000000368 -0.000001071 -0.000001058 20 6 0.000001806 0.000002104 -0.000000496 21 6 -0.000001139 0.000001857 0.000000146 22 6 -0.000000143 -0.000002728 -0.000001969 23 1 0.000000010 0.000001483 -0.000000201 24 1 0.000000785 0.000000416 -0.000001376 25 1 0.000000382 0.000000851 -0.000000868 26 1 0.000000364 0.000000884 -0.000000066 27 1 0.000000335 0.000000298 0.000000188 28 8 -0.000002979 -0.000002396 -0.000003819 29 1 -0.000001148 0.000001522 0.000002401 30 1 0.000000336 -0.000000335 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014101 RMS 0.000002789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011543 RMS 0.000001243 Search for a local minimum. Step number 24 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.90D-08 DEPred=-1.81D-08 R= 2.16D+00 Trust test= 2.16D+00 RLast= 2.56D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00192 0.00215 0.00329 0.00422 0.00822 Eigenvalues --- 0.01477 0.01755 0.02112 0.02117 0.02159 Eigenvalues --- 0.02171 0.02180 0.02188 0.02192 0.02195 Eigenvalues --- 0.02197 0.02198 0.02199 0.02202 0.02204 Eigenvalues --- 0.02211 0.02244 0.02270 0.04907 0.05293 Eigenvalues --- 0.05721 0.06346 0.07945 0.08539 0.14227 Eigenvalues --- 0.14981 0.15746 0.15988 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16029 0.16075 Eigenvalues --- 0.16516 0.17477 0.18801 0.19376 0.21832 Eigenvalues --- 0.22001 0.22005 0.22027 0.22641 0.23303 Eigenvalues --- 0.23646 0.23790 0.25243 0.28755 0.30930 Eigenvalues --- 0.31501 0.34235 0.34700 0.35361 0.35421 Eigenvalues --- 0.35537 0.35545 0.35553 0.35562 0.35573 Eigenvalues --- 0.35579 0.35712 0.35757 0.38609 0.40429 Eigenvalues --- 0.42436 0.42616 0.42746 0.43036 0.45338 Eigenvalues --- 0.46145 0.46684 0.46833 0.46887 0.46969 Eigenvalues --- 0.47131 0.47181 0.54557 0.56630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.22335062D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01884 0.04605 -0.10892 0.04403 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92129 -0.00000 0.00001 -0.00001 -0.00001 2.92128 R2 2.85607 0.00000 0.00000 0.00000 0.00001 2.85608 R3 2.69815 0.00000 -0.00000 0.00001 0.00001 2.69816 R4 2.07304 -0.00000 0.00000 -0.00000 0.00000 2.07304 R5 2.85890 0.00000 0.00000 0.00001 0.00001 2.85891 R6 2.71947 -0.00001 -0.00002 -0.00002 -0.00003 2.71944 R7 2.06951 0.00000 0.00000 -0.00000 0.00000 2.06952 R8 2.64094 -0.00000 -0.00000 -0.00000 -0.00001 2.64093 R9 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R10 2.62747 0.00000 0.00000 0.00000 0.00001 2.62747 R11 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R12 2.63236 -0.00000 -0.00000 -0.00000 -0.00001 2.63235 R13 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R14 2.62872 0.00000 0.00000 0.00000 0.00001 2.62873 R15 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R16 2.63062 -0.00000 -0.00000 -0.00000 -0.00001 2.63062 R17 2.04766 -0.00000 -0.00000 0.00000 -0.00000 2.04766 R18 2.04921 0.00000 -0.00000 0.00000 -0.00000 2.04921 R19 1.82263 -0.00000 0.00000 -0.00000 -0.00000 1.82263 R20 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63476 R21 2.63922 0.00000 -0.00000 0.00000 0.00000 2.63922 R22 2.63063 0.00000 -0.00000 0.00000 0.00000 2.63063 R23 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R24 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R25 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 R26 2.63195 0.00000 -0.00000 0.00000 0.00000 2.63195 R27 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R28 2.62797 -0.00000 0.00000 -0.00000 -0.00000 2.62797 R29 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R30 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R31 1.82947 0.00000 -0.00000 0.00001 0.00000 1.82947 A1 1.97157 0.00000 -0.00000 0.00001 0.00000 1.97157 A2 1.90397 -0.00000 -0.00000 -0.00000 -0.00000 1.90397 A3 1.87388 0.00000 0.00001 -0.00000 0.00001 1.87389 A4 1.90041 -0.00000 -0.00000 -0.00001 -0.00001 1.90040 A5 1.90191 -0.00000 -0.00001 0.00000 -0.00000 1.90191 A6 1.91147 0.00000 0.00001 -0.00000 0.00001 1.91147 A7 1.98709 -0.00000 -0.00001 -0.00001 -0.00002 1.98708 A8 1.82030 -0.00000 -0.00001 0.00000 -0.00000 1.82030 A9 1.88014 0.00000 0.00001 -0.00000 0.00001 1.88014 A10 1.95461 0.00000 0.00000 -0.00000 0.00000 1.95462 A11 1.90957 -0.00000 0.00000 -0.00001 -0.00001 1.90956 A12 1.90845 0.00000 -0.00000 0.00002 0.00002 1.90847 A13 2.10773 -0.00000 -0.00000 -0.00001 -0.00001 2.10772 A14 2.10105 0.00000 -0.00000 0.00000 0.00000 2.10105 A15 2.07440 0.00000 0.00000 0.00000 0.00000 2.07441 A16 2.10366 -0.00000 -0.00000 0.00000 -0.00000 2.10366 A17 2.08740 0.00000 -0.00000 0.00000 -0.00000 2.08740 A18 2.09204 0.00000 0.00000 -0.00000 0.00000 2.09204 A19 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A20 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09049 A21 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A22 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A23 2.09717 0.00000 0.00000 0.00000 0.00001 2.09717 A24 2.09770 -0.00000 -0.00000 -0.00000 -0.00001 2.09769 A25 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A26 2.09688 -0.00000 -0.00000 -0.00000 -0.00001 2.09688 A27 2.09115 0.00000 0.00000 0.00000 0.00001 2.09116 A28 2.10693 -0.00000 -0.00000 -0.00000 -0.00000 2.10693 A29 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A30 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A31 1.90042 0.00000 0.00001 0.00001 0.00001 1.90043 A32 2.10283 0.00000 -0.00001 0.00000 -0.00000 2.10283 A33 2.10560 -0.00000 0.00000 -0.00001 -0.00000 2.10560 A34 2.07473 0.00000 0.00000 0.00000 0.00000 2.07474 A35 2.10692 -0.00000 -0.00000 -0.00000 -0.00000 2.10692 A36 2.08735 0.00000 -0.00000 0.00000 0.00000 2.08735 A37 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A38 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A39 2.09085 0.00000 0.00000 -0.00000 0.00000 2.09085 A40 2.09697 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A41 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A42 2.09793 -0.00000 -0.00000 0.00000 -0.00000 2.09793 A43 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A44 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A45 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A46 2.09033 0.00000 -0.00000 0.00000 0.00000 2.09033 A47 2.10365 -0.00000 -0.00000 -0.00000 -0.00000 2.10364 A48 2.08590 -0.00000 -0.00000 -0.00001 -0.00001 2.08589 A49 2.09350 0.00000 0.00000 0.00001 0.00001 2.09351 A50 1.85352 -0.00000 0.00000 -0.00001 -0.00001 1.85351 D1 1.11986 0.00000 0.00004 -0.00001 0.00003 1.11989 D2 -3.02782 -0.00000 0.00004 -0.00001 0.00003 -3.02779 D3 -1.00105 0.00000 0.00004 0.00001 0.00005 -1.00100 D4 -3.04729 -0.00000 0.00003 -0.00001 0.00002 -3.04727 D5 -0.91178 -0.00000 0.00003 -0.00001 0.00002 -0.91176 D6 1.11499 0.00000 0.00003 0.00001 0.00004 1.11503 D7 -0.97735 0.00000 0.00005 -0.00002 0.00003 -0.97732 D8 1.15816 -0.00000 0.00004 -0.00002 0.00002 1.15818 D9 -3.09826 0.00000 0.00004 0.00000 0.00004 -3.09821 D10 -1.79949 -0.00000 0.00009 -0.00001 0.00008 -1.79941 D11 1.33521 -0.00000 0.00008 0.00000 0.00008 1.33529 D12 2.36564 0.00000 0.00010 -0.00001 0.00009 2.36573 D13 -0.78284 0.00000 0.00009 0.00000 0.00009 -0.78275 D14 0.28159 0.00000 0.00009 0.00000 0.00009 0.28168 D15 -2.86689 0.00000 0.00008 0.00001 0.00009 -2.86680 D16 0.72917 -0.00000 -0.00004 -0.00001 -0.00005 0.72913 D17 2.88799 -0.00000 -0.00005 -0.00001 -0.00005 2.88794 D18 -1.31711 -0.00000 -0.00005 -0.00001 -0.00006 -1.31716 D19 1.27270 -0.00000 0.00001 0.00001 0.00002 1.27272 D20 -1.86644 -0.00000 0.00001 0.00001 0.00002 -1.86642 D21 -0.78708 0.00000 0.00002 0.00001 0.00003 -0.78705 D22 2.35697 0.00000 0.00002 0.00001 0.00003 2.35700 D23 -2.90601 -0.00000 0.00002 -0.00001 0.00001 -2.90600 D24 0.23804 -0.00000 0.00002 -0.00001 0.00001 0.23805 D25 2.97150 0.00000 0.00011 0.00001 0.00012 2.97162 D26 -1.15499 -0.00000 0.00010 0.00000 0.00010 -1.15489 D27 0.96458 0.00000 0.00010 0.00000 0.00010 0.96468 D28 -3.13265 -0.00000 0.00000 -0.00000 0.00000 -3.13265 D29 0.02316 0.00000 -0.00000 0.00000 0.00000 0.02316 D30 0.00652 0.00000 0.00000 -0.00000 0.00000 0.00652 D31 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D32 3.13024 0.00000 -0.00001 0.00001 0.00000 3.13024 D33 -0.00945 -0.00000 -0.00001 0.00000 -0.00000 -0.00945 D34 -0.00894 -0.00000 -0.00001 0.00001 -0.00000 -0.00894 D35 3.13456 -0.00000 -0.00001 0.00000 -0.00001 3.13455 D36 -0.00010 -0.00000 0.00000 -0.00001 -0.00000 -0.00010 D37 -3.13988 -0.00000 0.00000 -0.00000 0.00000 -3.13988 D38 3.12723 -0.00000 0.00000 -0.00001 -0.00000 3.12723 D39 -0.01255 -0.00000 0.00000 -0.00000 0.00000 -0.01255 D40 -0.00402 0.00000 -0.00000 0.00001 0.00000 -0.00402 D41 -3.14015 0.00000 -0.00000 0.00001 0.00000 -3.14014 D42 3.13576 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D43 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D44 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00163 D45 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D46 3.13775 -0.00000 -0.00000 0.00000 -0.00000 3.13775 D47 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D48 0.00493 -0.00000 0.00001 -0.00001 -0.00000 0.00493 D49 -3.13857 0.00000 0.00001 -0.00000 0.00000 -3.13856 D50 3.14146 -0.00000 0.00000 -0.00001 -0.00000 3.14145 D51 -0.00204 -0.00000 0.00000 -0.00000 0.00000 -0.00204 D52 3.12410 0.00000 -0.00001 0.00001 -0.00000 3.12410 D53 -0.01899 0.00000 -0.00001 0.00001 -0.00000 -0.01899 D54 -0.01073 -0.00000 0.00000 -0.00000 -0.00000 -0.01073 D55 3.12937 -0.00000 0.00000 -0.00000 0.00000 3.12937 D56 -3.12772 0.00000 0.00001 -0.00001 0.00000 -3.12772 D57 0.03202 -0.00000 0.00002 -0.00001 0.00000 0.03203 D58 0.00709 0.00000 0.00001 -0.00000 0.00000 0.00710 D59 -3.11634 -0.00000 0.00001 -0.00001 0.00000 -3.11634 D60 0.00647 -0.00000 -0.00000 0.00000 -0.00000 0.00647 D61 3.14075 0.00000 -0.00000 0.00000 -0.00000 3.14075 D62 -3.13363 -0.00000 -0.00000 0.00000 -0.00000 -3.13363 D63 0.00066 0.00000 -0.00000 0.00000 -0.00000 0.00065 D64 0.00157 0.00000 0.00000 -0.00000 0.00000 0.00157 D65 3.13590 0.00000 0.00000 -0.00000 -0.00000 3.13590 D66 -3.13269 0.00000 0.00000 -0.00000 0.00000 -3.13269 D67 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D68 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D69 3.13237 -0.00000 -0.00000 0.00000 -0.00000 3.13236 D70 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D71 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D72 0.00079 -0.00000 -0.00001 0.00000 -0.00000 0.00079 D73 3.12415 0.00000 -0.00001 0.00001 0.00000 3.12415 D74 -3.13675 -0.00000 -0.00000 0.00000 -0.00000 -3.13675 D75 -0.01339 0.00000 -0.00000 0.00000 0.00000 -0.01339 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-5.714881D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4278 -DE/DX = 0.0 ! ! R4 R(1,30) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5129 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4391 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R12 R(5,6) 1.393 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3911 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9645 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3943 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3966 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3921 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0841 -DE/DX = 0.0 ! ! R24 R(19,20) 1.391 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3907 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0838 -DE/DX = 0.0 ! ! R30 R(22,23) 1.083 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.9626 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.0894 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.3653 -DE/DX = 0.0 ! ! A4 A(17,1,28) 108.8856 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.9714 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.5191 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.852 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.2957 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.724 -DE/DX = 0.0 ! ! A10 A(3,2,14) 111.9909 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.4102 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.3463 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7641 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.3812 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.8545 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5307 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.5992 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.8651 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2006 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.7764 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0229 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6512 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.1589 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.1891 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0425 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.1426 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.8142 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.7185 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5817 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.6998 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.8858 -DE/DX = 0.0 ! ! A32 A(1,17,18) 120.4835 -DE/DX = 0.0 ! ! A33 A(1,17,22) 120.6419 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.8734 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.7175 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.5963 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.6861 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.0538 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.7971 -DE/DX = 0.0 ! ! A40 A(20,19,26) 120.1478 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.6124 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2024 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.1839 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.21 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.0226 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.767 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.5301 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.5132 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.9485 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.1987 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 64.163 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -173.4812 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) -57.3558 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -174.5969 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) -52.2411 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 63.8843 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -55.9982 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) 66.3575 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) -177.517 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -103.1034 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) 76.5021 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) 135.5411 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) -44.8533 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) 16.1337 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) -164.2608 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) 41.7786 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) 165.4695 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) -75.4647 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 72.9201 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -106.9391 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -45.0962 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 135.0446 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -166.502 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 13.6388 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) 170.2544 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) -66.1762 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) 55.2664 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.4877 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 1.3271 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.3736 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -178.8116 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.3497 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) -0.5413 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.5121 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 179.5968 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -0.0057 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -179.9021 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 179.1773 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) -0.7191 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.2302 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.9171 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.666 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) -0.021 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.0931 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.6159 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.7799 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.0709 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.2823 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.8267 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) 179.9923 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.1167 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) 178.9979 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) -1.0878 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) -0.6146 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) 179.2997 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) -179.2054 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) 1.8349 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) 0.4064 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) -178.5533 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.3706 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) 179.9518 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) -179.5436 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) 0.0375 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 0.0899 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) 179.6739 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) -179.4898 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) 0.0943 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) -0.2961 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) 179.4713 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) -179.8802 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) -0.1128 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) 0.0455 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) 179.0007 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) -179.7225 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) -0.7673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154228 -0.010186 -0.017144 2 6 0 0.055216 -0.139311 1.520147 3 6 0 1.393524 -0.102214 2.224641 4 6 0 2.109108 1.092899 2.337413 5 6 0 3.343578 1.119382 2.976616 6 6 0 3.880385 -0.048983 3.512491 7 6 0 3.172642 -1.242069 3.409091 8 6 0 1.935571 -1.265518 2.771165 9 1 0 1.387324 -2.198103 2.696196 10 1 0 3.579870 -2.154400 3.828555 11 1 0 4.841842 -0.027314 4.011658 12 1 0 3.887308 2.053250 3.058521 13 1 0 1.690584 2.007251 1.934369 14 8 0 -0.792040 0.954923 1.914821 15 1 0 -1.024547 0.849982 2.844972 16 1 0 -0.447518 -1.086258 1.743486 17 6 0 0.882434 -1.167840 -0.660406 18 6 0 2.199849 -1.022158 -1.093013 19 6 0 2.882042 -2.091132 -1.667257 20 6 0 2.248165 -3.319616 -1.822233 21 6 0 0.929131 -3.471354 -1.401601 22 6 0 0.251449 -2.402954 -0.824358 23 1 0 -0.779254 -2.520907 -0.513595 24 1 0 0.426052 -4.423093 -1.526980 25 1 0 2.775189 -4.151841 -2.273738 26 1 0 3.905386 -1.961076 -1.999004 27 1 0 2.697204 -0.065255 -0.981879 28 8 0 -1.161957 0.069542 -0.564779 29 1 0 -1.663682 0.653695 0.021975 30 1 0 0.698038 0.917669 -0.233428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545879 0.000000 3 C 2.563186 1.512863 0.000000 4 C 3.253043 2.530758 1.397524 0.000000 5 C 4.517795 3.810371 2.420841 1.390395 0.000000 6 C 5.132648 4.313874 2.801048 2.412908 1.392983 7 C 4.729423 3.808218 2.422282 2.780589 2.406803 8 C 3.538885 2.523712 1.394912 2.404243 2.777128 9 H 3.697259 2.719601 2.148291 3.388273 3.861511 10 H 5.578716 4.670387 3.400605 3.864142 3.391059 11 H 6.181041 5.397403 3.884577 3.394969 2.151981 12 H 5.258647 4.675345 3.400050 2.145755 1.083725 13 H 3.199819 2.730154 2.149964 1.083350 2.146388 14 O 2.357827 1.439083 2.447491 2.935009 4.272913 15 H 3.212648 1.974779 2.671807 3.183774 4.378404 16 H 2.149384 1.095140 2.142263 3.411424 4.556080 17 C 1.511368 2.548916 3.117735 3.950011 4.951418 18 C 2.523122 3.493919 3.535999 4.031070 4.738796 19 C 3.807122 4.686160 4.617181 5.174251 5.664448 20 C 4.312220 5.108313 5.240161 6.065664 6.628241 21 C 3.807477 4.516951 4.971559 6.017057 6.787723 22 C 2.527130 3.264857 3.986746 5.066427 6.034527 23 H 2.724256 3.241056 4.250762 5.434195 6.513909 24 H 4.671963 5.270037 5.803504 6.942073 7.714490 25 H 5.395828 6.155665 6.208373 7.015246 7.461573 26 H 4.669574 5.525130 5.253951 5.599812 5.878915 27 H 2.720381 3.639466 3.461606 3.564390 4.182205 28 O 1.427797 2.423231 3.786931 4.491085 5.826104 29 H 1.935734 2.414123 3.843130 4.448382 5.832617 30 H 1.097006 2.146032 2.750630 2.937865 4.164607 6 7 8 9 10 6 C 0.000000 7 C 1.391059 0.000000 8 C 2.410772 1.392065 0.000000 9 H 3.391225 2.146993 1.084394 0.000000 10 H 2.150113 1.083574 2.147534 2.468077 0.000000 11 H 1.083530 2.150569 3.393874 4.286777 2.480039 12 H 2.150702 3.390099 3.860838 4.945220 4.288565 13 H 3.393199 3.863856 3.386925 4.284548 4.947392 14 O 5.039041 4.772663 3.619882 3.911745 5.695951 15 H 5.031112 4.723484 3.639105 3.889741 5.585195 16 H 4.789161 3.987991 2.601417 2.347446 4.659216 17 C 5.258576 4.670264 3.590865 3.547271 5.329187 18 C 4.998193 4.611250 3.880842 4.049832 5.235290 19 C 5.656576 5.155062 4.612704 4.613604 5.540300 20 C 6.466874 5.704175 5.041462 4.734452 5.921366 21 C 6.676138 5.757240 4.826035 4.315443 6.009602 22 C 6.125244 5.272866 4.130111 3.704926 5.726235 23 H 6.635662 5.713175 4.442513 3.886003 6.163648 24 H 7.514088 6.482860 5.542831 4.869275 6.616290 25 H 7.178812 6.396819 5.872552 5.517563 6.471110 26 H 5.833807 5.504669 5.207541 5.333078 5.839845 27 H 4.647530 4.570727 4.013234 4.448939 5.318261 28 O 6.485630 6.025007 4.744005 4.719640 6.836097 29 H 6.588941 6.201331 4.918948 4.959118 7.061890 30 H 5.009357 4.904699 3.914763 4.331957 5.851689 11 12 13 14 15 11 H 0.000000 12 H 2.479587 0.000000 13 H 4.287775 2.468082 0.000000 14 O 6.091153 4.940715 2.696516 0.000000 15 H 6.045273 5.061599 3.088755 0.964497 0.000000 16 H 5.851777 5.511492 3.765331 2.077131 2.301143 17 C 6.229438 5.764990 4.179374 3.733869 4.471673 18 C 5.833310 5.435153 4.312970 4.680525 5.423040 19 C 6.352184 6.365488 5.584625 5.967295 6.653706 20 C 7.183363 7.441521 6.542054 6.440505 7.062506 21 C 7.514925 7.691862 6.459383 5.792496 6.365861 22 C 7.078307 6.939307 5.397369 4.457276 5.066926 23 H 7.634962 7.447128 5.709364 4.240137 4.764770 24 H 8.336581 8.657374 7.411431 6.500215 7.001680 25 H 7.796729 8.256691 7.537835 7.506543 8.102927 26 H 6.383138 6.457066 6.010357 6.773986 7.461260 27 H 5.434733 4.714789 3.716593 4.648274 5.416076 28 O 7.549752 6.523686 4.258808 2.658788 3.500624 29 H 7.661801 6.480190 4.091512 2.105556 2.901092 30 H 6.007068 4.722067 2.621389 2.614707 3.528233 16 17 18 19 20 16 H 0.000000 17 C 2.748477 0.000000 18 C 3.880514 1.394258 0.000000 19 C 4.871233 2.421704 1.392067 0.000000 20 C 4.996894 2.800929 2.410894 1.391039 0.000000 21 C 4.180361 2.420274 2.776420 2.406127 1.392769 22 C 2.969186 1.396613 2.403130 2.779880 2.413068 23 H 2.694936 2.147917 3.384822 3.862736 3.393484 24 H 4.753266 3.399398 3.860186 3.389632 2.150565 25 H 5.993474 3.884537 3.394119 2.150757 1.083610 26 H 5.806834 3.399898 2.147381 1.083607 2.150177 27 H 4.284780 2.147657 1.084148 2.146646 3.390973 28 O 2.678504 2.391609 3.573875 4.715708 4.969558 29 H 2.733147 3.204113 4.356438 5.572359 5.872891 30 H 3.039114 2.136740 2.599471 3.984799 4.783490 21 22 23 24 25 21 C 0.000000 22 C 1.390662 0.000000 23 H 2.147204 1.082974 0.000000 24 H 1.083797 2.145955 2.469417 0.000000 25 H 2.152118 3.395375 4.288602 2.479853 0.000000 26 H 3.390564 3.863458 4.946281 4.288368 2.480379 27 H 3.860539 3.386941 4.281971 4.944291 4.286627 28 O 4.196530 2.859778 2.619066 4.861210 6.020111 29 H 5.075951 3.705011 3.338734 5.704386 6.933040 30 H 4.547698 3.402231 3.752957 5.501907 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467465 0.000000 28 O 5.644322 3.883976 0.000000 29 H 6.475793 4.532321 0.968113 0.000000 30 H 4.657415 2.350103 2.070916 2.390112 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605948 1.470540 -0.508086 2 6 0 0.579177 1.465734 0.484485 3 6 0 1.518265 0.292474 0.310330 4 6 0 2.388565 0.229357 -0.781306 5 6 0 3.242112 -0.856341 -0.942287 6 6 0 3.237829 -1.894743 -0.013792 7 6 0 2.378283 -1.837743 1.078443 8 6 0 1.526655 -0.748341 1.238992 9 1 0 0.860886 -0.708270 2.094011 10 1 0 2.372781 -2.638107 1.808868 11 1 0 3.904231 -2.739860 -0.139183 12 1 0 3.913137 -0.891967 -1.792533 13 1 0 2.405850 1.040291 -1.499452 14 8 0 1.239864 2.723453 0.255153 15 1 0 1.900146 2.859581 0.944900 16 1 0 0.164995 1.453037 1.498203 17 6 0 -1.534336 0.292279 -0.323620 18 6 0 -1.488998 -0.788429 -1.203376 19 6 0 -2.327446 -1.885415 -1.025959 20 6 0 -3.228858 -1.909188 0.033229 21 6 0 -3.287556 -0.829701 0.911333 22 6 0 -2.445775 0.262986 0.734184 23 1 0 -2.506193 1.107153 1.409880 24 1 0 -3.993328 -0.837463 1.733794 25 1 0 -3.886320 -2.759544 0.170522 26 1 0 -2.280230 -2.716939 -1.719171 27 1 0 -0.793896 -0.772894 -2.035223 28 8 0 -1.351080 2.676801 -0.339813 29 1 0 -0.699025 3.384239 -0.232121 30 1 0 -0.185124 1.437893 -1.520638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353350 0.4274404 0.3175062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14321 -19.12742 -10.23883 -10.23441 -10.18806 Alpha occ. eigenvalues -- -10.18519 -10.18062 -10.18031 -10.17992 -10.17946 Alpha occ. eigenvalues -- -10.17924 -10.17737 -10.17720 -10.17681 -10.17635 Alpha occ. eigenvalues -- -10.17573 -1.05196 -1.02121 -0.87028 -0.86426 Alpha occ. eigenvalues -- -0.79527 -0.76435 -0.75601 -0.75274 -0.71428 Alpha occ. eigenvalues -- -0.65032 -0.61925 -0.61339 -0.60412 -0.58069 Alpha occ. eigenvalues -- -0.54613 -0.52689 -0.51759 -0.50498 -0.48145 Alpha occ. eigenvalues -- -0.46616 -0.45842 -0.45408 -0.44141 -0.42991 Alpha occ. eigenvalues -- -0.42780 -0.42426 -0.41907 -0.38455 -0.38144 Alpha occ. eigenvalues -- -0.37261 -0.36992 -0.35748 -0.35013 -0.34893 Alpha occ. eigenvalues -- -0.33866 -0.30655 -0.29191 -0.26459 -0.26150 Alpha occ. eigenvalues -- -0.25698 -0.25557 Alpha virt. eigenvalues -- -0.02807 -0.02227 -0.02151 -0.01847 -0.00169 Alpha virt. eigenvalues -- 0.00731 0.01231 0.01578 0.02964 0.03257 Alpha virt. eigenvalues -- 0.03713 0.03848 0.04990 0.05373 0.06027 Alpha virt. eigenvalues -- 0.06139 0.06526 0.07096 0.07307 0.08382 Alpha virt. eigenvalues -- 0.08760 0.09434 0.09962 0.10948 0.11047 Alpha virt. eigenvalues -- 0.11643 0.11727 0.11947 0.12089 0.12617 Alpha virt. eigenvalues -- 0.12692 0.14112 0.14378 0.14625 0.14958 Alpha virt. eigenvalues -- 0.15533 0.15648 0.15883 0.16203 0.16543 Alpha virt. eigenvalues -- 0.16793 0.17406 0.17827 0.18163 0.18492 Alpha virt. eigenvalues -- 0.18727 0.19337 0.19700 0.19918 0.20529 Alpha virt. eigenvalues -- 0.20626 0.20871 0.21016 0.21061 0.21514 Alpha virt. eigenvalues -- 0.21750 0.21937 0.22320 0.22595 0.23305 Alpha virt. eigenvalues -- 0.23432 0.23628 0.23996 0.24575 0.24807 Alpha virt. eigenvalues -- 0.25189 0.25472 0.25732 0.26022 0.26304 Alpha virt. eigenvalues -- 0.26807 0.27225 0.27517 0.27720 0.28138 Alpha virt. eigenvalues -- 0.28533 0.29953 0.30297 0.31080 0.31282 Alpha virt. eigenvalues -- 0.31840 0.32146 0.32624 0.32795 0.33090 Alpha virt. eigenvalues -- 0.33549 0.34019 0.34965 0.35899 0.36268 Alpha virt. eigenvalues -- 0.37124 0.37694 0.38537 0.40090 0.40429 Alpha virt. eigenvalues -- 0.42346 0.45198 0.46142 0.47003 0.49117 Alpha virt. eigenvalues -- 0.49698 0.50108 0.50790 0.51193 0.51625 Alpha virt. eigenvalues -- 0.51814 0.52234 0.52922 0.53220 0.53774 Alpha virt. eigenvalues -- 0.54041 0.54624 0.55498 0.55808 0.56333 Alpha virt. eigenvalues -- 0.56856 0.57573 0.58042 0.58708 0.58962 Alpha virt. eigenvalues -- 0.59274 0.61014 0.61283 0.62530 0.63041 Alpha virt. eigenvalues -- 0.63200 0.63758 0.64219 0.64595 0.64901 Alpha virt. eigenvalues -- 0.65107 0.65872 0.66084 0.66607 0.67462 Alpha virt. eigenvalues -- 0.68081 0.68377 0.69345 0.69516 0.70024 Alpha virt. eigenvalues -- 0.70762 0.71627 0.72130 0.72384 0.73438 Alpha virt. eigenvalues -- 0.73608 0.74291 0.76019 0.76630 0.77132 Alpha virt. eigenvalues -- 0.77737 0.78236 0.78557 0.78995 0.79998 Alpha virt. eigenvalues -- 0.80241 0.80726 0.80935 0.81527 0.81659 Alpha virt. eigenvalues -- 0.82478 0.83320 0.83673 0.83770 0.84179 Alpha virt. eigenvalues -- 0.84974 0.85488 0.85967 0.86348 0.87919 Alpha virt. eigenvalues -- 0.89262 0.90193 0.93242 0.93561 0.94800 Alpha virt. eigenvalues -- 0.98154 0.99253 1.00002 1.00490 1.02306 Alpha virt. eigenvalues -- 1.03432 1.04542 1.05709 1.06367 1.10772 Alpha virt. eigenvalues -- 1.11651 1.12548 1.13040 1.13467 1.14792 Alpha virt. eigenvalues -- 1.16076 1.17092 1.18027 1.18921 1.19494 Alpha virt. eigenvalues -- 1.19893 1.21377 1.22367 1.22572 1.23097 Alpha virt. eigenvalues -- 1.24102 1.24721 1.26232 1.27040 1.27967 Alpha virt. eigenvalues -- 1.29206 1.30458 1.31992 1.32560 1.33345 Alpha virt. eigenvalues -- 1.33792 1.34144 1.34654 1.35469 1.36045 Alpha virt. eigenvalues -- 1.36574 1.37371 1.38059 1.39494 1.40204 Alpha virt. eigenvalues -- 1.40842 1.42020 1.43926 1.46673 1.47319 Alpha virt. eigenvalues -- 1.48178 1.48863 1.50004 1.51139 1.52813 Alpha virt. eigenvalues -- 1.53877 1.54673 1.54880 1.55796 1.56628 Alpha virt. eigenvalues -- 1.57669 1.58207 1.59872 1.62226 1.62928 Alpha virt. eigenvalues -- 1.64023 1.64965 1.65102 1.67011 1.67662 Alpha virt. eigenvalues -- 1.68774 1.69029 1.71950 1.73126 1.76371 Alpha virt. eigenvalues -- 1.77340 1.78383 1.79863 1.80198 1.81000 Alpha virt. eigenvalues -- 1.85927 1.87843 1.91465 1.92645 1.93947 Alpha virt. eigenvalues -- 1.94791 1.96510 1.98436 2.00946 2.02533 Alpha virt. eigenvalues -- 2.05895 2.09358 2.12307 2.14855 2.16252 Alpha virt. eigenvalues -- 2.18513 2.19799 2.21430 2.24049 2.25036 Alpha virt. eigenvalues -- 2.29813 2.33298 2.33830 2.34488 2.34833 Alpha virt. eigenvalues -- 2.35472 2.37410 2.39514 2.40955 2.43183 Alpha virt. eigenvalues -- 2.47499 2.49789 2.54124 2.59854 2.60292 Alpha virt. eigenvalues -- 2.62147 2.66209 2.66747 2.67060 2.67664 Alpha virt. eigenvalues -- 2.68662 2.70008 2.72415 2.74036 2.74423 Alpha virt. eigenvalues -- 2.75026 2.76164 2.77066 2.77742 2.78512 Alpha virt. eigenvalues -- 2.79456 2.81372 2.84025 2.84518 2.84621 Alpha virt. eigenvalues -- 2.85269 2.87767 2.89748 2.91365 2.92641 Alpha virt. eigenvalues -- 2.93086 2.94084 2.96945 2.97674 2.98571 Alpha virt. eigenvalues -- 3.00588 3.01975 3.03938 3.05108 3.07092 Alpha virt. eigenvalues -- 3.09242 3.11356 3.12315 3.13000 3.14262 Alpha virt. eigenvalues -- 3.15854 3.17754 3.18393 3.20165 3.20548 Alpha virt. eigenvalues -- 3.23143 3.23904 3.25768 3.27285 3.27822 Alpha virt. eigenvalues -- 3.29109 3.29868 3.30181 3.30505 3.31782 Alpha virt. eigenvalues -- 3.33066 3.33691 3.33977 3.36375 3.37797 Alpha virt. eigenvalues -- 3.38671 3.40076 3.41613 3.43779 3.44762 Alpha virt. eigenvalues -- 3.46291 3.47416 3.48428 3.49929 3.50833 Alpha virt. eigenvalues -- 3.53071 3.54252 3.56491 3.57298 3.57422 Alpha virt. eigenvalues -- 3.58125 3.58402 3.58899 3.59435 3.59968 Alpha virt. eigenvalues -- 3.61485 3.63209 3.63767 3.64543 3.65402 Alpha virt. eigenvalues -- 3.65536 3.68322 3.69969 3.70626 3.70812 Alpha virt. eigenvalues -- 3.73542 3.74570 3.74834 3.75380 3.76320 Alpha virt. eigenvalues -- 3.77202 3.77916 3.78515 3.80266 3.81034 Alpha virt. eigenvalues -- 3.82975 3.83724 3.86641 3.89686 3.90709 Alpha virt. eigenvalues -- 3.91410 3.92989 3.93628 3.93650 3.94052 Alpha virt. eigenvalues -- 3.94819 3.95246 3.97553 3.98608 4.00410 Alpha virt. eigenvalues -- 4.03951 4.05135 4.10397 4.11554 4.12091 Alpha virt. eigenvalues -- 4.18006 4.21181 4.25054 4.34465 4.41885 Alpha virt. eigenvalues -- 4.53582 4.54399 4.58180 4.59049 4.65135 Alpha virt. eigenvalues -- 4.68769 4.83049 4.83548 4.89992 4.90847 Alpha virt. eigenvalues -- 5.12978 5.16677 5.29638 5.30181 5.45960 Alpha virt. eigenvalues -- 5.52340 5.80722 5.83549 6.90091 6.92681 Alpha virt. eigenvalues -- 7.00485 7.04349 7.07017 7.10760 7.16240 Alpha virt. eigenvalues -- 7.26013 7.35891 7.38285 23.69702 23.69845 Alpha virt. eigenvalues -- 23.88602 23.97563 24.00397 24.00989 24.05052 Alpha virt. eigenvalues -- 24.05852 24.10116 24.11489 24.12351 24.12682 Alpha virt. eigenvalues -- 24.15882 24.19793 49.99888 50.02793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.780170 -0.199704 -0.749496 -0.257400 0.136938 -0.097680 2 C -0.199704 11.294781 -4.193569 0.868867 -1.261712 0.096936 3 C -0.749496 -4.193569 11.458669 -1.352517 1.021506 -0.872360 4 C -0.257400 0.868867 -1.352517 10.847933 -1.683687 0.351566 5 C 0.136938 -1.261712 1.021506 -1.683687 7.430053 0.167700 6 C -0.097680 0.096936 -0.872360 0.351566 0.167700 5.581198 7 C 0.104334 -0.303186 0.333408 -1.047765 0.725245 0.097855 8 C -0.092102 0.755341 -1.628340 -1.753227 -0.706084 0.386031 9 H -0.006399 -0.049558 -0.062038 -0.005333 -0.000171 0.025827 10 H -0.000017 0.004980 0.014293 -0.021159 0.030389 -0.080310 11 H -0.000034 0.000973 -0.006912 0.029757 -0.086738 0.455593 12 H 0.000644 0.001170 0.038687 -0.081435 0.451008 -0.088073 13 H -0.011054 0.007753 -0.074258 0.454365 -0.097975 0.028676 14 O -0.016919 0.297686 -0.134947 -0.054440 0.082341 0.003038 15 H -0.037400 -0.011276 0.124615 -0.074889 -0.004659 -0.000700 16 H -0.124748 0.342477 -0.012804 -0.032735 0.011426 -0.000794 17 C -4.187094 -0.965524 0.669889 0.516349 -0.216041 0.061733 18 C -0.004397 -0.912531 0.451944 0.005670 0.233441 -0.019498 19 C -0.015365 0.113345 -0.127253 -0.125238 0.022478 -0.005111 20 C 0.027472 -0.099113 0.075178 -0.005513 0.012995 -0.005472 21 C -0.713581 0.140604 -0.012746 -0.002889 -0.002548 0.007285 22 C 0.987873 0.444324 -0.059540 0.011471 -0.059145 0.006615 23 H -0.007383 -0.012013 0.011377 0.000648 -0.000076 0.000028 24 H 0.000869 0.000997 -0.001444 -0.000265 0.000003 0.000016 25 H 0.002469 0.000067 0.000064 0.000009 0.000003 -0.000015 26 H 0.002458 -0.000507 0.000789 0.000138 -0.000079 0.000133 27 H -0.033517 0.004359 -0.002069 0.010428 -0.001461 -0.000665 28 O 0.171075 -0.175334 0.073100 0.042971 0.002684 0.000542 29 H 0.185764 -0.018400 -0.007546 -0.026410 -0.002242 -0.000043 30 H 0.457966 -0.052231 0.040557 -0.015067 0.028459 0.001021 7 8 9 10 11 12 1 C 0.104334 -0.092102 -0.006399 -0.000017 -0.000034 0.000644 2 C -0.303186 0.755341 -0.049558 0.004980 0.000973 0.001170 3 C 0.333408 -1.628340 -0.062038 0.014293 -0.006912 0.038687 4 C -1.047765 -1.753227 -0.005333 -0.021159 0.029757 -0.081435 5 C 0.725245 -0.706084 -0.000171 0.030389 -0.086738 0.451008 6 C 0.097855 0.386031 0.025827 -0.080310 0.455593 -0.088073 7 C 6.330627 -0.295175 -0.054721 0.439829 -0.081013 0.025488 8 C -0.295175 9.273312 0.476253 -0.046459 0.029553 -0.006481 9 H -0.054721 0.476253 0.563666 -0.005278 -0.000401 0.000095 10 H 0.439829 -0.046459 -0.005278 0.569261 -0.005214 -0.000383 11 H -0.081013 0.029553 -0.000401 -0.005214 0.570618 -0.005222 12 H 0.025488 -0.006481 0.000095 -0.000383 -0.005222 0.570111 13 H -0.015639 0.044779 -0.000379 0.000089 -0.000382 -0.005438 14 O -0.010254 -0.030807 0.000343 0.000023 0.000000 0.000091 15 H -0.003216 0.024185 0.000245 0.000000 -0.000002 -0.000001 16 H 0.029665 0.037032 0.008133 -0.000048 -0.000003 0.000025 17 C -0.138395 -0.316228 0.010728 0.000171 0.000124 -0.001425 18 C 0.128677 -0.272314 -0.006470 -0.000503 -0.000375 0.000807 19 C -0.002951 0.109116 0.002218 -0.000069 0.000138 0.000475 20 C -0.000530 -0.008764 -0.001220 0.000132 -0.000004 0.000022 21 C 0.033565 0.032555 -0.000169 -0.000084 -0.000003 0.000001 22 C -0.110615 0.218246 0.003591 0.000208 0.000014 -0.000304 23 H -0.001046 -0.004203 -0.000077 0.000000 -0.000000 -0.000000 24 H 0.000367 0.000717 0.000002 0.000000 0.000000 -0.000000 25 H 0.000188 -0.000442 0.000003 -0.000000 0.000000 0.000000 26 H 0.000193 -0.000914 -0.000001 0.000001 -0.000000 0.000000 27 H 0.001570 -0.006628 -0.000048 -0.000001 0.000003 0.000003 28 O 0.000322 -0.014433 -0.000161 -0.000001 0.000000 -0.000002 29 H 0.000485 0.014495 0.000026 -0.000000 0.000000 0.000000 30 H 0.001003 0.014017 -0.000013 0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.011054 -0.016919 -0.037400 -0.124748 -4.187094 -0.004397 2 C 0.007753 0.297686 -0.011276 0.342477 -0.965524 -0.912531 3 C -0.074258 -0.134947 0.124615 -0.012804 0.669889 0.451944 4 C 0.454365 -0.054440 -0.074889 -0.032735 0.516349 0.005670 5 C -0.097975 0.082341 -0.004659 0.011426 -0.216041 0.233441 6 C 0.028676 0.003038 -0.000700 -0.000794 0.061733 -0.019498 7 C -0.015639 -0.010254 -0.003216 0.029665 -0.138395 0.128677 8 C 0.044779 -0.030807 0.024185 0.037032 -0.316228 -0.272314 9 H -0.000379 0.000343 0.000245 0.008133 0.010728 -0.006470 10 H 0.000089 0.000023 0.000000 -0.000048 0.000171 -0.000503 11 H -0.000382 0.000000 -0.000002 -0.000003 0.000124 -0.000375 12 H -0.005438 0.000091 -0.000001 0.000025 -0.001425 0.000807 13 H 0.545253 0.001284 -0.000288 -0.000267 0.014569 -0.008116 14 O 0.001284 8.144584 0.238629 -0.054247 -0.027607 0.016002 15 H -0.000288 0.238629 0.435444 -0.003817 0.008528 -0.002595 16 H -0.000267 -0.054247 -0.003817 0.597117 0.093532 0.036285 17 C 0.014569 -0.027607 0.008528 0.093532 12.561122 -0.813272 18 C -0.008116 0.016002 -0.002595 0.036285 -0.813272 9.387104 19 C -0.001295 -0.001229 -0.000386 -0.000892 0.433487 -0.318997 20 C -0.000115 0.000384 0.000079 0.000982 -0.802573 0.422190 21 C 0.000080 -0.003876 0.000179 0.007413 0.582918 -0.456927 22 C 0.000376 0.005102 0.005573 -0.054151 -2.352902 -2.134498 23 H -0.000000 -0.000493 0.000046 0.001594 -0.027967 0.058855 24 H -0.000000 -0.000003 0.000000 0.000010 0.036780 -0.010402 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.008376 0.028026 26 H 0.000000 -0.000000 0.000000 0.000002 0.015830 -0.049754 27 H -0.000088 -0.000217 0.000004 -0.000039 -0.077189 0.484413 28 O -0.000345 -0.022699 0.002742 0.004989 0.090066 0.037393 29 H -0.000016 0.016046 -0.002362 -0.000124 -0.137580 0.002220 30 H 0.000699 0.000838 -0.000211 0.006921 -0.126461 0.028478 19 20 21 22 23 24 1 C -0.015365 0.027472 -0.713581 0.987873 -0.007383 0.000869 2 C 0.113345 -0.099113 0.140604 0.444324 -0.012013 0.000997 3 C -0.127253 0.075178 -0.012746 -0.059540 0.011377 -0.001444 4 C -0.125238 -0.005513 -0.002889 0.011471 0.000648 -0.000265 5 C 0.022478 0.012995 -0.002548 -0.059145 -0.000076 0.000003 6 C -0.005111 -0.005472 0.007285 0.006615 0.000028 0.000016 7 C -0.002951 -0.000530 0.033565 -0.110615 -0.001046 0.000367 8 C 0.109116 -0.008764 0.032555 0.218246 -0.004203 0.000717 9 H 0.002218 -0.001220 -0.000169 0.003591 -0.000077 0.000002 10 H -0.000069 0.000132 -0.000084 0.000208 0.000000 0.000000 11 H 0.000138 -0.000004 -0.000003 0.000014 -0.000000 0.000000 12 H 0.000475 0.000022 0.000001 -0.000304 -0.000000 -0.000000 13 H -0.001295 -0.000115 0.000080 0.000376 -0.000000 -0.000000 14 O -0.001229 0.000384 -0.003876 0.005102 -0.000493 -0.000003 15 H -0.000386 0.000079 0.000179 0.005573 0.000046 0.000000 16 H -0.000892 0.000982 0.007413 -0.054151 0.001594 0.000010 17 C 0.433487 -0.802573 0.582918 -2.352902 -0.027967 0.036780 18 C -0.318997 0.422190 -0.456927 -2.134498 0.058855 -0.010402 19 C 6.018416 0.074613 0.412855 -0.699006 -0.014837 0.027171 20 C 0.074613 5.497798 0.176072 0.378796 0.027597 -0.087207 21 C 0.412855 0.176072 6.338103 -0.650040 -0.093559 0.452340 22 C -0.699006 0.378796 -0.650040 10.309430 0.406920 -0.080114 23 H -0.014837 0.027597 -0.093559 0.406920 0.548001 -0.005467 24 H 0.027171 -0.087207 0.452340 -0.080114 -0.005467 0.572944 25 H -0.082933 0.456632 -0.091312 0.036035 -0.000392 -0.005249 26 H 0.440563 -0.077564 0.029426 -0.019745 0.000090 -0.000391 27 H -0.056517 0.026393 -0.004303 -0.010080 -0.000372 0.000097 28 O -0.020594 0.000161 0.047056 -0.131659 -0.001095 0.000085 29 H 0.002222 0.000254 -0.012618 0.032551 -0.000804 -0.000003 30 H 0.019175 -0.002599 -0.005624 -0.046328 -0.000213 0.000024 25 26 27 28 29 30 1 C 0.002469 0.002458 -0.033517 0.171075 0.185764 0.457966 2 C 0.000067 -0.000507 0.004359 -0.175334 -0.018400 -0.052231 3 C 0.000064 0.000789 -0.002069 0.073100 -0.007546 0.040557 4 C 0.000009 0.000138 0.010428 0.042971 -0.026410 -0.015067 5 C 0.000003 -0.000079 -0.001461 0.002684 -0.002242 0.028459 6 C -0.000015 0.000133 -0.000665 0.000542 -0.000043 0.001021 7 C 0.000188 0.000193 0.001570 0.000322 0.000485 0.001003 8 C -0.000442 -0.000914 -0.006628 -0.014433 0.014495 0.014017 9 H 0.000003 -0.000001 -0.000048 -0.000161 0.000026 -0.000013 10 H -0.000000 0.000001 -0.000001 -0.000001 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000003 13 H 0.000000 0.000000 -0.000088 -0.000345 -0.000016 0.000699 14 O 0.000000 -0.000000 -0.000217 -0.022699 0.016046 0.000838 15 H -0.000000 0.000000 0.000004 0.002742 -0.002362 -0.000211 16 H -0.000000 0.000002 -0.000039 0.004989 -0.000124 0.006921 17 C -0.008376 0.015830 -0.077189 0.090066 -0.137580 -0.126461 18 C 0.028026 -0.049754 0.484413 0.037393 0.002220 0.028478 19 C -0.082933 0.440563 -0.056517 -0.020594 0.002222 0.019175 20 C 0.456632 -0.077564 0.026393 0.000161 0.000254 -0.002599 21 C -0.091312 0.029426 -0.004303 0.047056 -0.012618 -0.005624 22 C 0.036035 -0.019745 -0.010080 -0.131659 0.032551 -0.046328 23 H -0.000392 0.000090 -0.000372 -0.001095 -0.000804 -0.000213 24 H -0.005249 -0.000391 0.000097 0.000085 -0.000003 0.000024 25 H 0.573084 -0.005260 -0.000409 0.000006 0.000000 -0.000002 26 H -0.005260 0.571550 -0.005441 0.000024 -0.000001 -0.000051 27 H -0.000409 -0.005441 0.565202 0.000814 -0.000173 0.007243 28 O 0.000006 0.000024 0.000814 8.097625 0.231528 -0.036072 29 H 0.000000 -0.000001 -0.000173 0.231528 0.462940 -0.006788 30 H -0.000002 -0.000051 0.007243 -0.036072 -0.006788 0.593264 Mulliken charges: 1 1 C -0.303744 2 C -0.120004 3 C 0.983764 4 C -0.600204 5 C -0.234050 6 C -0.101069 7 C -0.188314 8 C -0.233029 9 H 0.101308 10 H 0.100148 11 H 0.099531 12 H 0.100131 13 H 0.117735 14 O -0.448652 15 H 0.301530 16 H 0.107067 17 C 1.102809 18 C -0.310856 19 C -0.203602 20 C -0.087077 21 C -0.210171 22 C -0.439000 23 H 0.114840 24 H 0.098122 25 H 0.097806 26 H 0.098511 27 H 0.098687 28 O -0.400787 29 H 0.266579 30 H 0.091992 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211752 2 C -0.012938 3 C 0.983764 4 C -0.482468 5 C -0.133920 6 C -0.001538 7 C -0.088166 8 C -0.131722 14 O -0.147122 17 C 1.102809 18 C -0.212169 19 C -0.105091 20 C 0.010729 21 C -0.112049 22 C -0.324159 28 O -0.134208 Electronic spatial extent (au): = 3611.9535 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5234 Y= -1.4921 Z= 1.4734 Tot= 3.2810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3965 YY= -92.0726 ZZ= -88.5752 XY= 6.2977 XZ= -4.0864 YZ= 4.3715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7151 YY= -0.3911 ZZ= 3.1062 XY= 6.2977 XZ= -4.0864 YZ= 4.3715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7760 YYY= 12.6282 ZZZ= 2.5050 XYY= 18.5108 XXY= -21.5607 XXZ= 8.4860 XZZ= 5.7670 YZZ= 8.8617 YYZ= 12.1158 XYZ= 0.4847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2950.3772 YYYY= -1420.4941 ZZZZ= -502.4854 XXXY= 39.6859 XXXZ= -117.5092 YYYX= 44.3031 YYYZ= 34.2096 ZZZX= -17.1151 ZZZY= 6.8377 XXYY= -672.9635 XXZZ= -553.5968 YYZZ= -312.3147 XXYZ= 23.3445 YYXZ= 31.1045 ZZXY= 10.5711 N-N= 1.049995209673D+03 E-N=-3.713481482262D+03 KE= 6.896906704136D+02 B after Tr= -0.020547 0.057581 0.012253 Rot= 0.999959 0.006128 -0.004668 0.004716 Ang= 1.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 C,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 C,18,B18,17,A17,1,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,22,D24,0 O,1,B27,2,A26,3,D25,0 H,28,B28,1,A27,2,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.54587881 B2=1.51286333 B3=1.39752366 B4=1.39039464 B5=1.39298282 B6=1.39105913 B7=1.39206459 B8=1.0843944 B9=1.08357401 B10=1.08352974 B11=1.08372531 B12=1.08334989 B13=1.43908275 B14=0.96449683 B15=1.09513968 B16=1.5113678 B17=1.3942576 B18=1.39206689 B19=1.39103892 B20=1.39276893 B21=1.39066237 B22=1.08297447 B23=1.08379677 B24=1.08360978 B25=1.08360664 B26=1.08414801 B27=1.42779708 B28=0.96811268 B29=1.09700558 A1=113.85198774 A2=120.76409374 A3=120.5307407 A4=120.20059217 A5=119.65122951 A6=120.04253321 A7=119.69976664 A8=120.14257936 A9=120.1589101 A10=119.77637675 A11=119.59919158 A12=104.29568118 A13=108.88581422 A14=107.7240047 A15=112.9626464 A16=120.48346092 A17=120.71754768 A18=120.05380958 A19=119.61240071 A20=120.20995889 A21=119.94853327 A22=120.02262778 A23=120.20243178 A24=119.79707921 A25=119.59632912 A26=109.08941719 A27=106.19865928 A28=107.36531932 D1=72.92008274 D2=-179.48771005 D3=-0.00571338 D4=-0.23015113 D5=0.09308161 D6=-179.82673113 D7=-179.61594706 D8=-179.91707918 D9=-179.90209202 D10=-178.81160087 D11=122.35577221 D12=170.25438475 D13=-121.5187568 D14=64.16299182 D15=-103.10342777 D16=178.99785624 D17=0.37061369 D18=0.08987233 D19=-0.29608571 D20=179.00068875 D21=179.4713424 D22=179.67394054 D23=179.95176833 D24=179.29967948 D25=-174.59689951 D26=41.77856287 D27=-55.99823513 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\25-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chlorofor m) Geom=Connectivity\\C14H14O2 R,R-hydrobenzoin (PCM=chloroform)\\0,1\ C,0.1542283898,-0.0101856456,-0.0171441685\C,0.0552162419,-0.139311432 5,1.5201470913\C,1.3935237552,-0.1022135938,2.2246413875\C,2.109107780 2,1.092899132,2.3374131201\C,3.3435776809,1.1193818,2.9766157369\C,3.8 803854839,-0.0489831637,3.512490557\C,3.1726419308,-1.242068697,3.4090 909528\C,1.9355712455,-1.2655176385,2.7711645506\H,1.387324435,-2.1981 034629,2.6961956792\H,3.5798695843,-2.1543997695,3.8285552348\H,4.8418 420226,-0.0273142022,4.0116583491\H,3.8873080309,2.0532497761,3.058520 9729\H,1.6905837865,2.0072513699,1.9343689212\O,-0.7920396616,0.954923 1059,1.9148208488\H,-1.0245473994,0.8499815786,2.8449722132\H,-0.44751 82124,-1.0862584307,1.7434862373\C,0.8824338986,-1.1678401201,-0.66040 5758\C,2.1998489596,-1.0221582699,-1.0930125249\C,2.8820422289,-2.0911 323181,-1.6672573015\C,2.2481649393,-3.3196156507,-1.8222332986\C,0.92 91313959,-3.4713539103,-1.4016012722\C,0.2514487349,-2.4029538791,-0.8 243583286\H,-0.7792535134,-2.5209067189,-0.513595228\H,0.4260518895,-4 .4230925994,-1.5269803846\H,2.775188831,-4.1518411225,-2.2737382706\H, 3.9053860296,-1.9610756977,-1.9990043249\H,2.6972040582,-0.0652549066, -0.9818785267\O,-1.1619571283,0.0695415971,-0.5647788555\H,-1.66368212 34,0.6536945044,0.0219745668\H,0.6980377732,0.9176687915,-0.2334280841 \\Version=ES64L-G16RevC.01\State=1-A\HF=-692.5775076\RMSD=5.344e-09\RM SF=2.789e-06\Dipole=0.5315408,-0.2031406,1.1586355\Quadrupole=0.88245, 2.8248787,-3.7073287,1.6588533,-5.3644393,1.9187981\PG=C01 [X(C14H14O2 )]\\@ The archive entry for this job was punched. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 1 days 4 hours 19 minutes 13.4 seconds. Elapsed time: 0 days 2 hours 22 minutes 13.5 seconds. File lengths (MBytes): RWF= 308 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 25 13:33:02 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" ------------------------------------------ C14H14O2 R,R-hydrobenzoin (PCM=chloroform) ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1542283898,-0.0101856456,-0.0171441685 C,0,0.0552162419,-0.1393114325,1.5201470913 C,0,1.3935237552,-0.1022135938,2.2246413875 C,0,2.1091077802,1.092899132,2.3374131201 C,0,3.3435776809,1.1193818,2.9766157369 C,0,3.8803854839,-0.0489831637,3.512490557 C,0,3.1726419308,-1.242068697,3.4090909528 C,0,1.9355712455,-1.2655176385,2.7711645506 H,0,1.387324435,-2.1981034629,2.6961956792 H,0,3.5798695843,-2.1543997695,3.8285552348 H,0,4.8418420226,-0.0273142022,4.0116583491 H,0,3.8873080309,2.0532497761,3.0585209729 H,0,1.6905837865,2.0072513699,1.9343689212 O,0,-0.7920396616,0.9549231059,1.9148208488 H,0,-1.0245473994,0.8499815786,2.8449722132 H,0,-0.4475182124,-1.0862584307,1.7434862373 C,0,0.8824338986,-1.1678401201,-0.660405758 C,0,2.1998489596,-1.0221582699,-1.0930125249 C,0,2.8820422289,-2.0911323181,-1.6672573015 C,0,2.2481649393,-3.3196156507,-1.8222332986 C,0,0.9291313959,-3.4713539103,-1.4016012722 C,0,0.2514487349,-2.4029538791,-0.8243583286 H,0,-0.7792535134,-2.5209067189,-0.513595228 H,0,0.4260518895,-4.4230925994,-1.5269803846 H,0,2.775188831,-4.1518411225,-2.2737382706 H,0,3.9053860296,-1.9610756977,-1.9990043249 H,0,2.6972040582,-0.0652549066,-0.9818785267 O,0,-1.1619571283,0.0695415971,-0.5647788555 H,0,-1.6636821234,0.6536945044,0.0219745668 H,0,0.6980377732,0.9176687915,-0.2334280841 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5114 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4278 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5129 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.4391 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3975 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3949 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3904 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3911 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3921 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9645 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.3943 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3966 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3921 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0841 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.391 calculate D2E/DX2 analytically ! ! R25 R(19,26) 1.0836 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3928 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.0836 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3907 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0838 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.083 calculate D2E/DX2 analytically ! ! R31 R(28,29) 0.9681 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.9626 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 109.0894 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 107.3653 calculate D2E/DX2 analytically ! ! A4 A(17,1,28) 108.8856 calculate D2E/DX2 analytically ! ! A5 A(17,1,30) 108.9714 calculate D2E/DX2 analytically ! ! A6 A(28,1,30) 109.5191 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.852 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 104.2957 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 107.724 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 111.9909 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.4102 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 109.3463 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7641 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 120.3812 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.8545 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.5307 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 119.5992 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 119.8651 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.2006 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.7764 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.0229 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.6512 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 120.1589 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 120.1891 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.0425 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 120.1426 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 119.8142 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 120.7185 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.5817 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.6998 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 108.8858 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 120.4835 calculate D2E/DX2 analytically ! ! A33 A(1,17,22) 120.6419 calculate D2E/DX2 analytically ! ! A34 A(18,17,22) 118.8734 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 120.7175 calculate D2E/DX2 analytically ! ! A36 A(17,18,27) 119.5963 calculate D2E/DX2 analytically ! ! A37 A(19,18,27) 119.6861 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.0538 calculate D2E/DX2 analytically ! ! A39 A(18,19,26) 119.7971 calculate D2E/DX2 analytically ! ! A40 A(20,19,26) 120.1478 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.6124 calculate D2E/DX2 analytically ! ! A42 A(19,20,25) 120.2024 calculate D2E/DX2 analytically ! ! A43 A(21,20,25) 120.1839 calculate D2E/DX2 analytically ! ! A44 A(20,21,22) 120.21 calculate D2E/DX2 analytically ! ! A45 A(20,21,24) 120.0226 calculate D2E/DX2 analytically ! ! A46 A(22,21,24) 119.767 calculate D2E/DX2 analytically ! ! A47 A(17,22,21) 120.5301 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 119.5132 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 119.9485 calculate D2E/DX2 analytically ! ! A50 A(1,28,29) 106.1987 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 64.163 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,14) -173.4812 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) -57.3558 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -174.5969 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,14) -52.2411 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,16) 63.8843 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) -55.9982 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,14) 66.3575 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,16) -177.517 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -103.1034 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,22) 76.5021 calculate D2E/DX2 analytically ! ! D12 D(28,1,17,18) 135.5411 calculate D2E/DX2 analytically ! ! D13 D(28,1,17,22) -44.8533 calculate D2E/DX2 analytically ! ! D14 D(30,1,17,18) 16.1337 calculate D2E/DX2 analytically ! ! D15 D(30,1,17,22) -164.2608 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) 41.7786 calculate D2E/DX2 analytically ! ! D17 D(17,1,28,29) 165.4695 calculate D2E/DX2 analytically ! ! D18 D(30,1,28,29) -75.4647 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 72.9201 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -106.9391 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -45.0962 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,8) 135.0446 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) -166.502 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,8) 13.6388 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,15) 170.2544 calculate D2E/DX2 analytically ! ! D26 D(3,2,14,15) -66.1762 calculate D2E/DX2 analytically ! ! D27 D(16,2,14,15) 55.2664 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -179.4877 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 1.3271 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,5) 0.3736 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,13) -178.8116 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,7) 179.3497 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,9) -0.5413 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,7) -0.5121 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 179.5968 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -0.0057 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) -179.9021 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 179.1773 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,12) -0.7191 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) -0.2302 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) -179.9171 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,7) 179.666 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,11) -0.021 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) 0.0931 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,10) -179.6159 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,8) 179.7799 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) 0.0709 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,3) 0.2823 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,9) -179.8267 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,3) 179.9923 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,9) -0.1167 calculate D2E/DX2 analytically ! ! D52 D(1,17,18,19) 178.9979 calculate D2E/DX2 analytically ! ! D53 D(1,17,18,27) -1.0878 calculate D2E/DX2 analytically ! ! D54 D(22,17,18,19) -0.6146 calculate D2E/DX2 analytically ! ! D55 D(22,17,18,27) 179.2997 calculate D2E/DX2 analytically ! ! D56 D(1,17,22,21) -179.2054 calculate D2E/DX2 analytically ! ! D57 D(1,17,22,23) 1.8349 calculate D2E/DX2 analytically ! ! D58 D(18,17,22,21) 0.4064 calculate D2E/DX2 analytically ! ! D59 D(18,17,22,23) -178.5533 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) 0.3706 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,26) 179.9518 calculate D2E/DX2 analytically ! ! D62 D(27,18,19,20) -179.5436 calculate D2E/DX2 analytically ! ! D63 D(27,18,19,26) 0.0375 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,21) 0.0899 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,25) 179.6739 calculate D2E/DX2 analytically ! ! D66 D(26,19,20,21) -179.4898 calculate D2E/DX2 analytically ! ! D67 D(26,19,20,25) 0.0943 calculate D2E/DX2 analytically ! ! D68 D(19,20,21,22) -0.2961 calculate D2E/DX2 analytically ! ! D69 D(19,20,21,24) 179.4713 calculate D2E/DX2 analytically ! ! D70 D(25,20,21,22) -179.8802 calculate D2E/DX2 analytically ! ! D71 D(25,20,21,24) -0.1128 calculate D2E/DX2 analytically ! ! D72 D(20,21,22,17) 0.0455 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,23) 179.0007 calculate D2E/DX2 analytically ! ! D74 D(24,21,22,17) -179.7225 calculate D2E/DX2 analytically ! ! D75 D(24,21,22,23) -0.7673 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154228 -0.010186 -0.017144 2 6 0 0.055216 -0.139311 1.520147 3 6 0 1.393524 -0.102214 2.224641 4 6 0 2.109108 1.092899 2.337413 5 6 0 3.343578 1.119382 2.976616 6 6 0 3.880385 -0.048983 3.512491 7 6 0 3.172642 -1.242069 3.409091 8 6 0 1.935571 -1.265518 2.771165 9 1 0 1.387324 -2.198103 2.696196 10 1 0 3.579870 -2.154400 3.828555 11 1 0 4.841842 -0.027314 4.011658 12 1 0 3.887308 2.053250 3.058521 13 1 0 1.690584 2.007251 1.934369 14 8 0 -0.792040 0.954923 1.914821 15 1 0 -1.024547 0.849982 2.844972 16 1 0 -0.447518 -1.086258 1.743486 17 6 0 0.882434 -1.167840 -0.660406 18 6 0 2.199849 -1.022158 -1.093013 19 6 0 2.882042 -2.091132 -1.667257 20 6 0 2.248165 -3.319616 -1.822233 21 6 0 0.929131 -3.471354 -1.401601 22 6 0 0.251449 -2.402954 -0.824358 23 1 0 -0.779254 -2.520907 -0.513595 24 1 0 0.426052 -4.423093 -1.526980 25 1 0 2.775189 -4.151841 -2.273738 26 1 0 3.905386 -1.961076 -1.999004 27 1 0 2.697204 -0.065255 -0.981879 28 8 0 -1.161957 0.069542 -0.564779 29 1 0 -1.663682 0.653695 0.021975 30 1 0 0.698038 0.917669 -0.233428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545879 0.000000 3 C 2.563186 1.512863 0.000000 4 C 3.253043 2.530758 1.397524 0.000000 5 C 4.517795 3.810371 2.420841 1.390395 0.000000 6 C 5.132648 4.313874 2.801048 2.412908 1.392983 7 C 4.729423 3.808218 2.422282 2.780589 2.406803 8 C 3.538885 2.523712 1.394912 2.404243 2.777128 9 H 3.697259 2.719601 2.148291 3.388273 3.861511 10 H 5.578716 4.670387 3.400605 3.864142 3.391059 11 H 6.181041 5.397403 3.884577 3.394969 2.151981 12 H 5.258647 4.675345 3.400050 2.145755 1.083725 13 H 3.199819 2.730154 2.149964 1.083350 2.146388 14 O 2.357827 1.439083 2.447491 2.935009 4.272913 15 H 3.212648 1.974779 2.671807 3.183774 4.378404 16 H 2.149384 1.095140 2.142263 3.411424 4.556080 17 C 1.511368 2.548916 3.117735 3.950011 4.951418 18 C 2.523122 3.493919 3.535999 4.031070 4.738796 19 C 3.807122 4.686160 4.617181 5.174251 5.664448 20 C 4.312220 5.108313 5.240161 6.065664 6.628241 21 C 3.807477 4.516951 4.971559 6.017057 6.787723 22 C 2.527130 3.264857 3.986746 5.066427 6.034527 23 H 2.724256 3.241056 4.250762 5.434195 6.513909 24 H 4.671963 5.270037 5.803504 6.942073 7.714490 25 H 5.395828 6.155665 6.208373 7.015246 7.461573 26 H 4.669574 5.525130 5.253951 5.599812 5.878915 27 H 2.720381 3.639466 3.461606 3.564390 4.182205 28 O 1.427797 2.423231 3.786931 4.491085 5.826104 29 H 1.935734 2.414123 3.843130 4.448382 5.832617 30 H 1.097006 2.146032 2.750630 2.937865 4.164607 6 7 8 9 10 6 C 0.000000 7 C 1.391059 0.000000 8 C 2.410772 1.392065 0.000000 9 H 3.391225 2.146993 1.084394 0.000000 10 H 2.150113 1.083574 2.147534 2.468077 0.000000 11 H 1.083530 2.150569 3.393874 4.286777 2.480039 12 H 2.150702 3.390099 3.860838 4.945220 4.288565 13 H 3.393199 3.863856 3.386925 4.284548 4.947392 14 O 5.039041 4.772663 3.619882 3.911745 5.695951 15 H 5.031112 4.723484 3.639105 3.889741 5.585195 16 H 4.789161 3.987991 2.601417 2.347446 4.659216 17 C 5.258576 4.670264 3.590865 3.547271 5.329187 18 C 4.998193 4.611250 3.880842 4.049832 5.235290 19 C 5.656576 5.155062 4.612704 4.613604 5.540300 20 C 6.466874 5.704175 5.041462 4.734452 5.921366 21 C 6.676138 5.757240 4.826035 4.315443 6.009602 22 C 6.125244 5.272866 4.130111 3.704926 5.726235 23 H 6.635662 5.713175 4.442513 3.886003 6.163648 24 H 7.514088 6.482860 5.542831 4.869275 6.616290 25 H 7.178812 6.396819 5.872552 5.517563 6.471110 26 H 5.833807 5.504669 5.207541 5.333078 5.839845 27 H 4.647530 4.570727 4.013234 4.448939 5.318261 28 O 6.485630 6.025007 4.744005 4.719640 6.836097 29 H 6.588941 6.201331 4.918948 4.959118 7.061890 30 H 5.009357 4.904699 3.914763 4.331957 5.851689 11 12 13 14 15 11 H 0.000000 12 H 2.479587 0.000000 13 H 4.287775 2.468082 0.000000 14 O 6.091153 4.940715 2.696516 0.000000 15 H 6.045273 5.061599 3.088755 0.964497 0.000000 16 H 5.851777 5.511492 3.765331 2.077131 2.301143 17 C 6.229438 5.764990 4.179374 3.733869 4.471673 18 C 5.833310 5.435153 4.312970 4.680525 5.423040 19 C 6.352184 6.365488 5.584625 5.967295 6.653706 20 C 7.183363 7.441521 6.542054 6.440505 7.062506 21 C 7.514925 7.691862 6.459383 5.792496 6.365861 22 C 7.078307 6.939307 5.397369 4.457276 5.066926 23 H 7.634962 7.447128 5.709364 4.240137 4.764770 24 H 8.336581 8.657374 7.411431 6.500215 7.001680 25 H 7.796729 8.256691 7.537835 7.506543 8.102927 26 H 6.383138 6.457066 6.010357 6.773986 7.461260 27 H 5.434733 4.714789 3.716593 4.648274 5.416076 28 O 7.549752 6.523686 4.258808 2.658788 3.500624 29 H 7.661801 6.480190 4.091512 2.105556 2.901092 30 H 6.007068 4.722067 2.621389 2.614707 3.528233 16 17 18 19 20 16 H 0.000000 17 C 2.748477 0.000000 18 C 3.880514 1.394258 0.000000 19 C 4.871233 2.421704 1.392067 0.000000 20 C 4.996894 2.800929 2.410894 1.391039 0.000000 21 C 4.180361 2.420274 2.776420 2.406127 1.392769 22 C 2.969186 1.396613 2.403130 2.779880 2.413068 23 H 2.694936 2.147917 3.384822 3.862736 3.393484 24 H 4.753266 3.399398 3.860186 3.389632 2.150565 25 H 5.993474 3.884537 3.394119 2.150757 1.083610 26 H 5.806834 3.399898 2.147381 1.083607 2.150177 27 H 4.284780 2.147657 1.084148 2.146646 3.390973 28 O 2.678504 2.391609 3.573875 4.715708 4.969558 29 H 2.733147 3.204113 4.356438 5.572359 5.872891 30 H 3.039114 2.136740 2.599471 3.984799 4.783490 21 22 23 24 25 21 C 0.000000 22 C 1.390662 0.000000 23 H 2.147204 1.082974 0.000000 24 H 1.083797 2.145955 2.469417 0.000000 25 H 2.152118 3.395375 4.288602 2.479853 0.000000 26 H 3.390564 3.863458 4.946281 4.288368 2.480379 27 H 3.860539 3.386941 4.281971 4.944291 4.286627 28 O 4.196530 2.859778 2.619066 4.861210 6.020111 29 H 5.075951 3.705011 3.338734 5.704386 6.933040 30 H 4.547698 3.402231 3.752957 5.501907 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467465 0.000000 28 O 5.644322 3.883976 0.000000 29 H 6.475793 4.532321 0.968113 0.000000 30 H 4.657415 2.350103 2.070916 2.390112 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605948 1.470540 -0.508086 2 6 0 0.579177 1.465734 0.484485 3 6 0 1.518265 0.292474 0.310330 4 6 0 2.388565 0.229357 -0.781306 5 6 0 3.242112 -0.856341 -0.942287 6 6 0 3.237829 -1.894743 -0.013792 7 6 0 2.378283 -1.837743 1.078443 8 6 0 1.526655 -0.748341 1.238992 9 1 0 0.860886 -0.708270 2.094011 10 1 0 2.372781 -2.638107 1.808868 11 1 0 3.904231 -2.739860 -0.139183 12 1 0 3.913137 -0.891967 -1.792533 13 1 0 2.405850 1.040291 -1.499452 14 8 0 1.239864 2.723453 0.255153 15 1 0 1.900146 2.859581 0.944900 16 1 0 0.164995 1.453037 1.498203 17 6 0 -1.534336 0.292279 -0.323620 18 6 0 -1.488998 -0.788429 -1.203376 19 6 0 -2.327446 -1.885415 -1.025959 20 6 0 -3.228858 -1.909188 0.033229 21 6 0 -3.287556 -0.829701 0.911333 22 6 0 -2.445775 0.262986 0.734184 23 1 0 -2.506193 1.107153 1.409880 24 1 0 -3.993328 -0.837463 1.733794 25 1 0 -3.886320 -2.759544 0.170522 26 1 0 -2.280230 -2.716939 -1.719171 27 1 0 -0.793896 -0.772894 -2.035223 28 8 0 -1.351080 2.676801 -0.339813 29 1 0 -0.699025 3.384239 -0.232121 30 1 0 -0.185124 1.437893 -1.520638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353350 0.4274404 0.3175062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1049.9952096734 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Initial guess from the checkpoint file: "/scratch/webmo-13362/632850/Gau-11139.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 794 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 789 721. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507607 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 516 NBasis= 516 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 516 NOA= 57 NOB= 57 NVA= 459 NVB= 459 **** Warning!!: The largest alpha MO coefficient is 0.14784112D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.81D-14 1.08D-09 XBig12= 2.02D+02 4.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.81D-14 1.08D-09 XBig12= 4.48D+01 8.47D-01. 90 vectors produced by pass 2 Test12= 2.81D-14 1.08D-09 XBig12= 4.87D-01 8.54D-02. 90 vectors produced by pass 3 Test12= 2.81D-14 1.08D-09 XBig12= 2.33D-03 3.78D-03. 90 vectors produced by pass 4 Test12= 2.81D-14 1.08D-09 XBig12= 5.44D-06 1.67D-04. 85 vectors produced by pass 5 Test12= 2.81D-14 1.08D-09 XBig12= 8.84D-09 6.18D-06. 29 vectors produced by pass 6 Test12= 2.81D-14 1.08D-09 XBig12= 1.14D-11 2.24D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.08D-09 XBig12= 1.38D-14 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 567 with 93 vectors. Isotropic polarizability for W= 0.000000 208.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14321 -19.12742 -10.23883 -10.23441 -10.18806 Alpha occ. eigenvalues -- -10.18519 -10.18062 -10.18031 -10.17992 -10.17946 Alpha occ. eigenvalues -- -10.17924 -10.17737 -10.17720 -10.17681 -10.17635 Alpha occ. eigenvalues -- -10.17573 -1.05196 -1.02121 -0.87028 -0.86426 Alpha occ. eigenvalues -- -0.79527 -0.76435 -0.75601 -0.75274 -0.71428 Alpha occ. eigenvalues -- -0.65032 -0.61925 -0.61339 -0.60412 -0.58069 Alpha occ. eigenvalues -- -0.54613 -0.52689 -0.51759 -0.50498 -0.48145 Alpha occ. eigenvalues -- -0.46616 -0.45842 -0.45408 -0.44141 -0.42991 Alpha occ. eigenvalues -- -0.42780 -0.42426 -0.41907 -0.38455 -0.38144 Alpha occ. eigenvalues -- -0.37261 -0.36992 -0.35748 -0.35013 -0.34893 Alpha occ. eigenvalues -- -0.33866 -0.30655 -0.29191 -0.26459 -0.26150 Alpha occ. eigenvalues -- -0.25698 -0.25557 Alpha virt. eigenvalues -- -0.02807 -0.02227 -0.02151 -0.01847 -0.00169 Alpha virt. eigenvalues -- 0.00731 0.01231 0.01578 0.02964 0.03257 Alpha virt. eigenvalues -- 0.03713 0.03848 0.04990 0.05373 0.06027 Alpha virt. eigenvalues -- 0.06139 0.06526 0.07096 0.07307 0.08382 Alpha virt. eigenvalues -- 0.08760 0.09434 0.09962 0.10948 0.11047 Alpha virt. eigenvalues -- 0.11643 0.11727 0.11947 0.12089 0.12617 Alpha virt. eigenvalues -- 0.12692 0.14112 0.14378 0.14625 0.14958 Alpha virt. eigenvalues -- 0.15533 0.15648 0.15883 0.16203 0.16543 Alpha virt. eigenvalues -- 0.16793 0.17406 0.17827 0.18163 0.18492 Alpha virt. eigenvalues -- 0.18727 0.19337 0.19700 0.19918 0.20529 Alpha virt. eigenvalues -- 0.20626 0.20871 0.21016 0.21061 0.21514 Alpha virt. eigenvalues -- 0.21750 0.21937 0.22320 0.22595 0.23305 Alpha virt. eigenvalues -- 0.23432 0.23628 0.23996 0.24575 0.24807 Alpha virt. eigenvalues -- 0.25189 0.25472 0.25732 0.26022 0.26304 Alpha virt. eigenvalues -- 0.26807 0.27225 0.27517 0.27720 0.28138 Alpha virt. eigenvalues -- 0.28533 0.29953 0.30297 0.31080 0.31282 Alpha virt. eigenvalues -- 0.31840 0.32146 0.32624 0.32795 0.33090 Alpha virt. eigenvalues -- 0.33549 0.34019 0.34965 0.35899 0.36268 Alpha virt. eigenvalues -- 0.37124 0.37694 0.38537 0.40090 0.40429 Alpha virt. eigenvalues -- 0.42346 0.45198 0.46142 0.47003 0.49117 Alpha virt. eigenvalues -- 0.49698 0.50108 0.50790 0.51193 0.51625 Alpha virt. eigenvalues -- 0.51814 0.52234 0.52922 0.53220 0.53774 Alpha virt. eigenvalues -- 0.54041 0.54624 0.55498 0.55808 0.56333 Alpha virt. eigenvalues -- 0.56856 0.57573 0.58042 0.58708 0.58962 Alpha virt. eigenvalues -- 0.59274 0.61014 0.61283 0.62530 0.63041 Alpha virt. eigenvalues -- 0.63200 0.63758 0.64219 0.64595 0.64901 Alpha virt. eigenvalues -- 0.65107 0.65872 0.66084 0.66607 0.67462 Alpha virt. eigenvalues -- 0.68081 0.68377 0.69345 0.69516 0.70024 Alpha virt. eigenvalues -- 0.70762 0.71627 0.72130 0.72384 0.73438 Alpha virt. eigenvalues -- 0.73608 0.74291 0.76019 0.76630 0.77132 Alpha virt. eigenvalues -- 0.77737 0.78236 0.78557 0.78995 0.79998 Alpha virt. eigenvalues -- 0.80241 0.80726 0.80935 0.81527 0.81659 Alpha virt. eigenvalues -- 0.82478 0.83320 0.83673 0.83770 0.84179 Alpha virt. eigenvalues -- 0.84974 0.85488 0.85967 0.86348 0.87919 Alpha virt. eigenvalues -- 0.89262 0.90193 0.93242 0.93561 0.94800 Alpha virt. eigenvalues -- 0.98154 0.99253 1.00002 1.00490 1.02306 Alpha virt. eigenvalues -- 1.03432 1.04542 1.05709 1.06367 1.10772 Alpha virt. eigenvalues -- 1.11651 1.12548 1.13040 1.13467 1.14792 Alpha virt. eigenvalues -- 1.16076 1.17092 1.18027 1.18921 1.19494 Alpha virt. eigenvalues -- 1.19893 1.21377 1.22367 1.22572 1.23097 Alpha virt. eigenvalues -- 1.24102 1.24721 1.26232 1.27040 1.27967 Alpha virt. eigenvalues -- 1.29206 1.30458 1.31992 1.32560 1.33345 Alpha virt. eigenvalues -- 1.33792 1.34144 1.34654 1.35469 1.36045 Alpha virt. eigenvalues -- 1.36574 1.37371 1.38059 1.39494 1.40204 Alpha virt. eigenvalues -- 1.40842 1.42020 1.43926 1.46673 1.47319 Alpha virt. eigenvalues -- 1.48178 1.48863 1.50004 1.51139 1.52813 Alpha virt. eigenvalues -- 1.53877 1.54673 1.54880 1.55796 1.56628 Alpha virt. eigenvalues -- 1.57669 1.58207 1.59872 1.62226 1.62928 Alpha virt. eigenvalues -- 1.64023 1.64965 1.65102 1.67011 1.67662 Alpha virt. eigenvalues -- 1.68774 1.69029 1.71950 1.73126 1.76371 Alpha virt. eigenvalues -- 1.77340 1.78383 1.79863 1.80198 1.81000 Alpha virt. eigenvalues -- 1.85927 1.87843 1.91465 1.92645 1.93947 Alpha virt. eigenvalues -- 1.94791 1.96510 1.98436 2.00946 2.02533 Alpha virt. eigenvalues -- 2.05895 2.09358 2.12307 2.14855 2.16252 Alpha virt. eigenvalues -- 2.18513 2.19799 2.21430 2.24049 2.25036 Alpha virt. eigenvalues -- 2.29813 2.33298 2.33830 2.34488 2.34833 Alpha virt. eigenvalues -- 2.35472 2.37410 2.39514 2.40955 2.43183 Alpha virt. eigenvalues -- 2.47499 2.49789 2.54124 2.59854 2.60292 Alpha virt. eigenvalues -- 2.62147 2.66209 2.66747 2.67060 2.67664 Alpha virt. eigenvalues -- 2.68662 2.70008 2.72415 2.74036 2.74423 Alpha virt. eigenvalues -- 2.75026 2.76164 2.77066 2.77742 2.78512 Alpha virt. eigenvalues -- 2.79456 2.81372 2.84025 2.84518 2.84621 Alpha virt. eigenvalues -- 2.85269 2.87767 2.89748 2.91365 2.92641 Alpha virt. eigenvalues -- 2.93086 2.94084 2.96945 2.97674 2.98571 Alpha virt. eigenvalues -- 3.00588 3.01975 3.03938 3.05108 3.07092 Alpha virt. eigenvalues -- 3.09242 3.11356 3.12315 3.13000 3.14262 Alpha virt. eigenvalues -- 3.15854 3.17754 3.18393 3.20165 3.20548 Alpha virt. eigenvalues -- 3.23143 3.23904 3.25768 3.27285 3.27822 Alpha virt. eigenvalues -- 3.29109 3.29868 3.30181 3.30505 3.31782 Alpha virt. eigenvalues -- 3.33066 3.33691 3.33977 3.36375 3.37797 Alpha virt. eigenvalues -- 3.38671 3.40076 3.41613 3.43779 3.44762 Alpha virt. eigenvalues -- 3.46291 3.47416 3.48428 3.49929 3.50833 Alpha virt. eigenvalues -- 3.53071 3.54252 3.56491 3.57298 3.57422 Alpha virt. eigenvalues -- 3.58125 3.58402 3.58899 3.59435 3.59968 Alpha virt. eigenvalues -- 3.61485 3.63209 3.63767 3.64543 3.65402 Alpha virt. eigenvalues -- 3.65536 3.68322 3.69969 3.70626 3.70812 Alpha virt. eigenvalues -- 3.73542 3.74570 3.74834 3.75380 3.76320 Alpha virt. eigenvalues -- 3.77202 3.77916 3.78515 3.80266 3.81034 Alpha virt. eigenvalues -- 3.82975 3.83724 3.86641 3.89686 3.90709 Alpha virt. eigenvalues -- 3.91410 3.92989 3.93628 3.93650 3.94052 Alpha virt. eigenvalues -- 3.94819 3.95246 3.97553 3.98608 4.00410 Alpha virt. eigenvalues -- 4.03951 4.05135 4.10397 4.11554 4.12091 Alpha virt. eigenvalues -- 4.18006 4.21181 4.25054 4.34465 4.41885 Alpha virt. eigenvalues -- 4.53582 4.54399 4.58180 4.59049 4.65135 Alpha virt. eigenvalues -- 4.68769 4.83049 4.83547 4.89992 4.90847 Alpha virt. eigenvalues -- 5.12978 5.16677 5.29638 5.30181 5.45960 Alpha virt. eigenvalues -- 5.52340 5.80722 5.83549 6.90091 6.92681 Alpha virt. eigenvalues -- 7.00485 7.04349 7.07017 7.10760 7.16240 Alpha virt. eigenvalues -- 7.26013 7.35891 7.38285 23.69702 23.69845 Alpha virt. eigenvalues -- 23.88602 23.97563 24.00397 24.00989 24.05052 Alpha virt. eigenvalues -- 24.05852 24.10116 24.11489 24.12351 24.12682 Alpha virt. eigenvalues -- 24.15882 24.19793 49.99888 50.02793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.780170 -0.199704 -0.749496 -0.257400 0.136938 -0.097680 2 C -0.199704 11.294782 -4.193570 0.868868 -1.261713 0.096936 3 C -0.749496 -4.193570 11.458670 -1.352518 1.021506 -0.872360 4 C -0.257400 0.868868 -1.352518 10.847934 -1.683687 0.351566 5 C 0.136938 -1.261713 1.021506 -1.683687 7.430053 0.167700 6 C -0.097680 0.096936 -0.872360 0.351566 0.167700 5.581197 7 C 0.104334 -0.303186 0.333409 -1.047765 0.725245 0.097855 8 C -0.092102 0.755341 -1.628340 -1.753228 -0.706084 0.386031 9 H -0.006399 -0.049558 -0.062038 -0.005333 -0.000171 0.025827 10 H -0.000017 0.004980 0.014293 -0.021159 0.030389 -0.080310 11 H -0.000034 0.000973 -0.006912 0.029757 -0.086738 0.455593 12 H 0.000644 0.001170 0.038687 -0.081435 0.451008 -0.088073 13 H -0.011054 0.007753 -0.074258 0.454365 -0.097975 0.028676 14 O -0.016919 0.297687 -0.134947 -0.054440 0.082341 0.003038 15 H -0.037400 -0.011276 0.124615 -0.074889 -0.004659 -0.000700 16 H -0.124747 0.342477 -0.012804 -0.032735 0.011426 -0.000794 17 C -4.187094 -0.965524 0.669889 0.516349 -0.216041 0.061733 18 C -0.004397 -0.912531 0.451944 0.005670 0.233441 -0.019498 19 C -0.015365 0.113345 -0.127253 -0.125239 0.022478 -0.005111 20 C 0.027472 -0.099113 0.075178 -0.005513 0.012995 -0.005472 21 C -0.713581 0.140604 -0.012746 -0.002889 -0.002548 0.007285 22 C 0.987873 0.444325 -0.059540 0.011471 -0.059145 0.006615 23 H -0.007383 -0.012013 0.011377 0.000648 -0.000076 0.000028 24 H 0.000869 0.000997 -0.001444 -0.000265 0.000003 0.000016 25 H 0.002469 0.000067 0.000064 0.000009 0.000003 -0.000015 26 H 0.002458 -0.000507 0.000789 0.000138 -0.000079 0.000133 27 H -0.033517 0.004359 -0.002069 0.010428 -0.001461 -0.000665 28 O 0.171075 -0.175334 0.073100 0.042971 0.002684 0.000542 29 H 0.185764 -0.018400 -0.007547 -0.026410 -0.002242 -0.000043 30 H 0.457966 -0.052231 0.040557 -0.015067 0.028459 0.001021 7 8 9 10 11 12 1 C 0.104334 -0.092102 -0.006399 -0.000017 -0.000034 0.000644 2 C -0.303186 0.755341 -0.049558 0.004980 0.000973 0.001170 3 C 0.333409 -1.628340 -0.062038 0.014293 -0.006912 0.038687 4 C -1.047765 -1.753228 -0.005333 -0.021159 0.029757 -0.081435 5 C 0.725245 -0.706084 -0.000171 0.030389 -0.086738 0.451008 6 C 0.097855 0.386031 0.025827 -0.080310 0.455593 -0.088073 7 C 6.330627 -0.295176 -0.054721 0.439829 -0.081013 0.025488 8 C -0.295176 9.273313 0.476253 -0.046459 0.029553 -0.006481 9 H -0.054721 0.476253 0.563666 -0.005278 -0.000401 0.000095 10 H 0.439829 -0.046459 -0.005278 0.569261 -0.005214 -0.000383 11 H -0.081013 0.029553 -0.000401 -0.005214 0.570618 -0.005222 12 H 0.025488 -0.006481 0.000095 -0.000383 -0.005222 0.570111 13 H -0.015639 0.044779 -0.000379 0.000089 -0.000382 -0.005438 14 O -0.010254 -0.030807 0.000343 0.000023 0.000000 0.000091 15 H -0.003216 0.024185 0.000245 0.000000 -0.000002 -0.000001 16 H 0.029665 0.037032 0.008133 -0.000048 -0.000003 0.000025 17 C -0.138395 -0.316228 0.010728 0.000171 0.000124 -0.001425 18 C 0.128677 -0.272314 -0.006470 -0.000503 -0.000375 0.000807 19 C -0.002951 0.109116 0.002218 -0.000069 0.000138 0.000475 20 C -0.000530 -0.008764 -0.001220 0.000132 -0.000004 0.000022 21 C 0.033565 0.032555 -0.000169 -0.000084 -0.000003 0.000001 22 C -0.110615 0.218246 0.003591 0.000208 0.000014 -0.000304 23 H -0.001046 -0.004203 -0.000077 0.000000 -0.000000 -0.000000 24 H 0.000367 0.000717 0.000002 0.000000 0.000000 -0.000000 25 H 0.000188 -0.000442 0.000003 -0.000000 0.000000 0.000000 26 H 0.000193 -0.000914 -0.000001 0.000001 -0.000000 0.000000 27 H 0.001570 -0.006628 -0.000048 -0.000001 0.000003 0.000003 28 O 0.000322 -0.014433 -0.000161 -0.000001 0.000000 -0.000002 29 H 0.000485 0.014495 0.000026 -0.000000 0.000000 0.000000 30 H 0.001003 0.014017 -0.000013 0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.011054 -0.016919 -0.037400 -0.124747 -4.187094 -0.004397 2 C 0.007753 0.297687 -0.011276 0.342477 -0.965524 -0.912531 3 C -0.074258 -0.134947 0.124615 -0.012804 0.669889 0.451944 4 C 0.454365 -0.054440 -0.074889 -0.032735 0.516349 0.005670 5 C -0.097975 0.082341 -0.004659 0.011426 -0.216041 0.233441 6 C 0.028676 0.003038 -0.000700 -0.000794 0.061733 -0.019498 7 C -0.015639 -0.010254 -0.003216 0.029665 -0.138395 0.128677 8 C 0.044779 -0.030807 0.024185 0.037032 -0.316228 -0.272314 9 H -0.000379 0.000343 0.000245 0.008133 0.010728 -0.006470 10 H 0.000089 0.000023 0.000000 -0.000048 0.000171 -0.000503 11 H -0.000382 0.000000 -0.000002 -0.000003 0.000124 -0.000375 12 H -0.005438 0.000091 -0.000001 0.000025 -0.001425 0.000807 13 H 0.545252 0.001284 -0.000288 -0.000267 0.014569 -0.008116 14 O 0.001284 8.144583 0.238629 -0.054247 -0.027607 0.016002 15 H -0.000288 0.238629 0.435444 -0.003817 0.008528 -0.002595 16 H -0.000267 -0.054247 -0.003817 0.597117 0.093532 0.036285 17 C 0.014569 -0.027607 0.008528 0.093532 12.561124 -0.813272 18 C -0.008116 0.016002 -0.002595 0.036285 -0.813272 9.387106 19 C -0.001295 -0.001229 -0.000386 -0.000892 0.433487 -0.318997 20 C -0.000115 0.000384 0.000079 0.000982 -0.802573 0.422190 21 C 0.000080 -0.003876 0.000179 0.007413 0.582918 -0.456927 22 C 0.000376 0.005102 0.005573 -0.054151 -2.352902 -2.134498 23 H -0.000000 -0.000493 0.000046 0.001594 -0.027967 0.058855 24 H -0.000000 -0.000003 0.000000 0.000010 0.036780 -0.010402 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.008376 0.028026 26 H 0.000000 -0.000000 0.000000 0.000002 0.015830 -0.049754 27 H -0.000088 -0.000217 0.000004 -0.000039 -0.077189 0.484413 28 O -0.000345 -0.022699 0.002742 0.004989 0.090066 0.037393 29 H -0.000016 0.016046 -0.002362 -0.000124 -0.137580 0.002220 30 H 0.000699 0.000838 -0.000211 0.006921 -0.126461 0.028478 19 20 21 22 23 24 1 C -0.015365 0.027472 -0.713581 0.987873 -0.007383 0.000869 2 C 0.113345 -0.099113 0.140604 0.444325 -0.012013 0.000997 3 C -0.127253 0.075178 -0.012746 -0.059540 0.011377 -0.001444 4 C -0.125239 -0.005513 -0.002889 0.011471 0.000648 -0.000265 5 C 0.022478 0.012995 -0.002548 -0.059145 -0.000076 0.000003 6 C -0.005111 -0.005472 0.007285 0.006615 0.000028 0.000016 7 C -0.002951 -0.000530 0.033565 -0.110615 -0.001046 0.000367 8 C 0.109116 -0.008764 0.032555 0.218246 -0.004203 0.000717 9 H 0.002218 -0.001220 -0.000169 0.003591 -0.000077 0.000002 10 H -0.000069 0.000132 -0.000084 0.000208 0.000000 0.000000 11 H 0.000138 -0.000004 -0.000003 0.000014 -0.000000 0.000000 12 H 0.000475 0.000022 0.000001 -0.000304 -0.000000 -0.000000 13 H -0.001295 -0.000115 0.000080 0.000376 -0.000000 -0.000000 14 O -0.001229 0.000384 -0.003876 0.005102 -0.000493 -0.000003 15 H -0.000386 0.000079 0.000179 0.005573 0.000046 0.000000 16 H -0.000892 0.000982 0.007413 -0.054151 0.001594 0.000010 17 C 0.433487 -0.802573 0.582918 -2.352902 -0.027967 0.036780 18 C -0.318997 0.422190 -0.456927 -2.134498 0.058855 -0.010402 19 C 6.018416 0.074613 0.412855 -0.699006 -0.014837 0.027171 20 C 0.074613 5.497797 0.176072 0.378796 0.027597 -0.087207 21 C 0.412855 0.176072 6.338103 -0.650040 -0.093559 0.452340 22 C -0.699006 0.378796 -0.650040 10.309431 0.406920 -0.080114 23 H -0.014837 0.027597 -0.093559 0.406920 0.548001 -0.005467 24 H 0.027171 -0.087207 0.452340 -0.080114 -0.005467 0.572944 25 H -0.082933 0.456632 -0.091312 0.036035 -0.000392 -0.005249 26 H 0.440563 -0.077564 0.029426 -0.019745 0.000090 -0.000391 27 H -0.056517 0.026393 -0.004303 -0.010080 -0.000372 0.000097 28 O -0.020594 0.000161 0.047056 -0.131659 -0.001095 0.000085 29 H 0.002222 0.000254 -0.012618 0.032551 -0.000804 -0.000003 30 H 0.019175 -0.002599 -0.005624 -0.046328 -0.000213 0.000024 25 26 27 28 29 30 1 C 0.002469 0.002458 -0.033517 0.171075 0.185764 0.457966 2 C 0.000067 -0.000507 0.004359 -0.175334 -0.018400 -0.052231 3 C 0.000064 0.000789 -0.002069 0.073100 -0.007547 0.040557 4 C 0.000009 0.000138 0.010428 0.042971 -0.026410 -0.015067 5 C 0.000003 -0.000079 -0.001461 0.002684 -0.002242 0.028459 6 C -0.000015 0.000133 -0.000665 0.000542 -0.000043 0.001021 7 C 0.000188 0.000193 0.001570 0.000322 0.000485 0.001003 8 C -0.000442 -0.000914 -0.006628 -0.014433 0.014495 0.014017 9 H 0.000003 -0.000001 -0.000048 -0.000161 0.000026 -0.000013 10 H -0.000000 0.000001 -0.000001 -0.000001 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000003 13 H 0.000000 0.000000 -0.000088 -0.000345 -0.000016 0.000699 14 O 0.000000 -0.000000 -0.000217 -0.022699 0.016046 0.000838 15 H -0.000000 0.000000 0.000004 0.002742 -0.002362 -0.000211 16 H -0.000000 0.000002 -0.000039 0.004989 -0.000124 0.006921 17 C -0.008376 0.015830 -0.077189 0.090066 -0.137580 -0.126461 18 C 0.028026 -0.049754 0.484413 0.037393 0.002220 0.028478 19 C -0.082933 0.440563 -0.056517 -0.020594 0.002222 0.019175 20 C 0.456632 -0.077564 0.026393 0.000161 0.000254 -0.002599 21 C -0.091312 0.029426 -0.004303 0.047056 -0.012618 -0.005624 22 C 0.036035 -0.019745 -0.010080 -0.131659 0.032551 -0.046328 23 H -0.000392 0.000090 -0.000372 -0.001095 -0.000804 -0.000213 24 H -0.005249 -0.000391 0.000097 0.000085 -0.000003 0.000024 25 H 0.573084 -0.005260 -0.000409 0.000006 0.000000 -0.000002 26 H -0.005260 0.571550 -0.005441 0.000024 -0.000001 -0.000051 27 H -0.000409 -0.005441 0.565202 0.000814 -0.000173 0.007243 28 O 0.000006 0.000024 0.000814 8.097625 0.231528 -0.036072 29 H 0.000000 -0.000001 -0.000173 0.231528 0.462940 -0.006788 30 H -0.000002 -0.000051 0.007243 -0.036072 -0.006788 0.593264 Mulliken charges: 1 1 C -0.303745 2 C -0.120005 3 C 0.983763 4 C -0.600204 5 C -0.234050 6 C -0.101069 7 C -0.188314 8 C -0.233030 9 H 0.101308 10 H 0.100148 11 H 0.099531 12 H 0.100131 13 H 0.117735 14 O -0.448652 15 H 0.301530 16 H 0.107067 17 C 1.102808 18 C -0.310857 19 C -0.203602 20 C -0.087076 21 C -0.210170 22 C -0.439000 23 H 0.114840 24 H 0.098122 25 H 0.097806 26 H 0.098511 27 H 0.098687 28 O -0.400787 29 H 0.266579 30 H 0.091992 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211752 2 C -0.012938 3 C 0.983763 4 C -0.482468 5 C -0.133919 6 C -0.001538 7 C -0.088166 8 C -0.131722 14 O -0.147121 17 C 1.102808 18 C -0.212169 19 C -0.105092 20 C 0.010729 21 C -0.112048 22 C -0.324159 28 O -0.134208 APT charges: 1 1 C 0.653282 2 C 0.605156 3 C -0.055786 4 C -0.073014 5 C -0.022340 6 C -0.043741 7 C -0.027546 8 C -0.065665 9 H 0.045127 10 H 0.036849 11 H 0.039276 12 H 0.034086 13 H 0.061506 14 O -0.838991 15 H 0.302360 16 H -0.060452 17 C -0.016617 18 C -0.063099 19 C -0.031389 20 C -0.041303 21 C -0.024271 22 C -0.069288 23 H 0.062539 24 H 0.032491 25 H 0.037371 26 H 0.036262 27 H 0.044352 28 O -0.846818 29 H 0.357930 30 H -0.068267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.585014 2 C 0.544704 3 C -0.055786 4 C -0.011507 5 C 0.011746 6 C -0.004465 7 C 0.009303 8 C -0.020538 14 O -0.536631 17 C -0.016617 18 C -0.018747 19 C 0.004873 20 C -0.003932 21 C 0.008219 22 C -0.006749 28 O -0.488887 Electronic spatial extent (au): = 3611.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5234 Y= -1.4921 Z= 1.4734 Tot= 3.2810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3965 YY= -92.0726 ZZ= -88.5752 XY= 6.2977 XZ= -4.0864 YZ= 4.3715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7151 YY= -0.3912 ZZ= 3.1062 XY= 6.2977 XZ= -4.0864 YZ= 4.3715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7760 YYY= 12.6282 ZZZ= 2.5050 XYY= 18.5108 XXY= -21.5607 XXZ= 8.4860 XZZ= 5.7670 YZZ= 8.8617 YYZ= 12.1158 XYZ= 0.4847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2950.3765 YYYY= -1420.4939 ZZZZ= -502.4853 XXXY= 39.6860 XXXZ= -117.5093 YYYX= 44.3031 YYYZ= 34.2096 ZZZX= -17.1151 ZZZY= 6.8377 XXYY= -672.9634 XXZZ= -553.5968 YYZZ= -312.3147 XXYZ= 23.3445 YYXZ= 31.1045 ZZXY= 10.5711 N-N= 1.049995209673D+03 E-N=-3.713481490933D+03 KE= 6.896906707904D+02 Exact polarizability: 210.597 -1.663 226.022 -31.774 0.958 188.983 Approx polarizability: 246.734 -2.361 287.467 -49.289 0.700 259.112 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0007 -0.0000 5.0642 8.6270 11.9728 Low frequencies --- 30.5691 37.6367 42.5710 Diagonal vibrational polarizability: 45.1580203 52.0400115 53.7701667 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 30.4118 37.5730 42.5489 Red. masses -- 3.8768 3.7755 5.0660 Frc consts -- 0.0021 0.0031 0.0054 IR Inten -- 0.0896 0.3640 0.1181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 -0.00 0.02 0.03 -0.01 0.08 0.02 2 6 0.00 0.04 -0.02 0.00 -0.01 0.03 0.01 0.08 -0.01 3 6 -0.01 0.02 0.01 -0.01 -0.01 0.01 -0.04 0.04 -0.00 4 6 -0.05 -0.06 -0.01 -0.16 -0.11 -0.11 -0.04 -0.01 0.00 5 6 -0.07 -0.08 0.02 -0.16 -0.10 -0.12 -0.13 -0.08 -0.02 6 6 -0.05 -0.03 0.08 0.01 -0.00 -0.00 -0.22 -0.10 -0.04 7 6 -0.02 0.05 0.10 0.17 0.09 0.12 -0.22 -0.05 -0.04 8 6 0.00 0.07 0.07 0.16 0.09 0.12 -0.13 0.02 -0.02 9 1 0.03 0.13 0.09 0.28 0.16 0.21 -0.13 0.06 -0.02 10 1 -0.01 0.09 0.15 0.30 0.17 0.21 -0.29 -0.06 -0.06 11 1 -0.07 -0.04 0.11 0.01 0.00 -0.01 -0.30 -0.15 -0.06 12 1 -0.10 -0.13 0.00 -0.29 -0.18 -0.21 -0.13 -0.12 -0.02 13 1 -0.06 -0.10 -0.06 -0.28 -0.19 -0.20 0.03 0.00 0.02 14 8 0.02 0.02 -0.07 0.01 -0.01 0.04 0.04 0.06 -0.05 15 1 0.03 0.03 -0.08 0.04 -0.05 0.02 0.04 0.07 -0.06 16 1 0.02 0.07 -0.02 0.01 -0.02 0.03 0.03 0.11 -0.00 17 6 0.02 0.00 -0.01 -0.00 0.01 -0.00 0.04 0.04 0.00 18 6 -0.11 0.11 -0.15 0.06 -0.00 0.02 0.17 0.01 0.05 19 6 -0.09 0.09 -0.16 0.07 -0.01 -0.01 0.26 -0.06 0.06 20 6 0.05 -0.03 -0.04 -0.00 0.00 -0.07 0.22 -0.09 0.03 21 6 0.18 -0.13 0.09 -0.07 0.02 -0.10 0.09 -0.06 -0.02 22 6 0.16 -0.11 0.10 -0.07 0.02 -0.06 -0.00 0.01 -0.03 23 1 0.26 -0.19 0.21 -0.13 0.03 -0.08 -0.10 0.03 -0.07 24 1 0.29 -0.22 0.19 -0.13 0.02 -0.14 0.05 -0.08 -0.05 25 1 0.07 -0.04 -0.06 -0.01 -0.00 -0.10 0.29 -0.14 0.04 26 1 -0.19 0.17 -0.27 0.12 -0.02 0.00 0.36 -0.08 0.10 27 1 -0.22 0.20 -0.24 0.12 -0.01 0.07 0.20 0.03 0.08 28 8 -0.03 0.01 0.01 0.00 0.02 0.07 -0.04 0.06 0.07 29 1 -0.04 0.02 -0.02 0.01 0.01 0.09 -0.05 0.08 0.05 30 1 -0.01 0.04 -0.01 -0.01 0.05 0.03 -0.03 0.13 0.01 4 5 6 A A A Frequencies -- 84.9472 111.3795 194.3950 Red. masses -- 5.8357 4.6731 4.1438 Frc consts -- 0.0248 0.0342 0.0923 IR Inten -- 2.6150 1.8637 0.2855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.09 -0.08 0.09 -0.07 -0.00 0.01 -0.07 2 6 0.08 0.03 -0.09 -0.08 -0.09 -0.07 0.01 -0.01 -0.08 3 6 0.04 -0.00 -0.08 -0.11 -0.12 -0.10 0.08 0.05 -0.11 4 6 0.11 -0.03 -0.02 -0.06 -0.09 -0.06 0.12 -0.04 -0.08 5 6 0.13 -0.03 0.07 0.07 -0.00 0.05 0.06 -0.11 0.00 6 6 0.08 -0.00 0.10 0.15 0.05 0.11 -0.03 -0.08 0.05 7 6 -0.00 0.02 0.03 0.06 -0.00 0.04 -0.05 0.03 0.03 8 6 -0.02 0.01 -0.05 -0.07 -0.09 -0.07 0.03 0.10 -0.06 9 1 -0.07 0.04 -0.09 -0.12 -0.12 -0.10 0.00 0.18 -0.08 10 1 -0.04 0.04 0.06 0.10 0.03 0.08 -0.12 0.08 0.07 11 1 0.11 0.01 0.17 0.27 0.13 0.20 -0.09 -0.13 0.09 12 1 0.19 -0.04 0.12 0.13 0.03 0.09 0.08 -0.20 0.02 13 1 0.16 -0.04 -0.03 -0.09 -0.12 -0.09 0.19 -0.09 -0.14 14 8 0.08 -0.01 -0.31 0.01 -0.12 0.07 -0.12 0.10 0.17 15 1 0.17 0.05 -0.40 0.03 -0.25 0.07 -0.29 0.13 0.32 16 1 0.21 0.14 -0.03 -0.11 -0.15 -0.08 -0.04 -0.19 -0.10 17 6 -0.04 -0.00 0.08 -0.11 0.12 -0.10 0.06 -0.04 -0.10 18 6 0.01 0.02 0.05 -0.07 0.09 -0.07 0.01 -0.08 -0.05 19 6 -0.01 0.02 -0.04 0.07 0.01 0.04 -0.05 -0.03 0.02 20 6 -0.08 -0.00 -0.10 0.16 -0.05 0.11 -0.03 0.05 0.05 21 6 -0.12 -0.03 -0.07 0.07 -0.00 0.05 0.04 0.09 0.00 22 6 -0.10 -0.03 0.02 -0.06 0.08 -0.06 0.08 0.03 -0.07 23 1 -0.14 -0.05 0.04 -0.10 0.11 -0.09 0.14 0.08 -0.12 24 1 -0.18 -0.05 -0.11 0.13 -0.04 0.09 0.07 0.16 0.02 25 1 -0.11 0.01 -0.18 0.28 -0.13 0.21 -0.06 0.09 0.09 26 1 0.03 0.04 -0.06 0.12 -0.02 0.08 -0.10 -0.07 0.06 27 1 0.05 0.04 0.09 -0.11 0.13 -0.11 -0.02 -0.15 -0.07 28 8 -0.09 -0.01 0.32 0.01 0.13 0.07 -0.10 -0.08 0.16 29 1 -0.09 0.01 0.19 0.06 0.07 0.15 -0.16 -0.05 0.29 30 1 -0.21 0.14 0.03 -0.11 0.15 -0.08 -0.06 0.17 -0.10 7 8 9 A A A Frequencies -- 219.5330 234.8057 262.9909 Red. masses -- 4.2210 4.6998 1.1586 Frc consts -- 0.1199 0.1527 0.0472 IR Inten -- 3.4447 2.4877 144.0988 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.02 -0.02 -0.03 -0.00 0.00 0.00 2 6 -0.03 0.01 0.00 -0.02 -0.02 0.03 -0.00 -0.00 0.01 3 6 -0.14 -0.05 -0.03 -0.00 -0.01 0.17 0.02 0.02 -0.01 4 6 -0.17 -0.03 -0.05 -0.02 0.08 0.16 0.04 0.01 -0.00 5 6 -0.05 0.06 -0.00 -0.06 0.09 0.01 0.02 -0.01 0.00 6 6 0.06 0.12 0.06 -0.05 0.00 -0.09 -0.02 -0.02 -0.01 7 6 -0.03 0.02 -0.00 0.05 -0.04 -0.00 -0.01 0.01 0.00 8 6 -0.14 -0.07 -0.05 0.07 -0.04 0.14 0.02 0.03 0.00 9 1 -0.18 -0.12 -0.08 0.12 -0.09 0.19 0.03 0.05 0.00 10 1 0.02 0.02 -0.00 0.10 -0.09 -0.06 -0.02 0.01 0.00 11 1 0.19 0.21 0.13 -0.11 -0.02 -0.22 -0.05 -0.04 -0.01 12 1 -0.03 0.11 0.02 -0.11 0.15 -0.04 0.02 -0.02 0.01 13 1 -0.23 -0.03 -0.06 -0.06 0.15 0.24 0.05 0.00 -0.01 14 8 0.08 -0.05 0.02 0.02 -0.07 -0.14 -0.03 0.01 0.06 15 1 0.27 -0.24 -0.12 0.09 -0.03 -0.21 0.68 -0.48 -0.52 16 1 -0.04 0.03 -0.00 -0.07 0.12 0.01 -0.00 -0.05 0.01 17 6 0.15 -0.06 0.01 0.01 -0.02 -0.18 -0.01 0.01 -0.00 18 6 0.15 -0.09 0.04 -0.06 -0.05 -0.15 -0.01 0.01 -0.00 19 6 0.02 0.01 0.01 -0.05 -0.04 0.01 -0.00 0.00 -0.00 20 6 -0.06 0.13 -0.05 0.05 0.02 0.10 0.01 -0.01 0.01 21 6 0.07 0.09 -0.00 0.07 0.11 -0.01 -0.01 -0.00 -0.00 22 6 0.19 -0.01 0.03 0.04 0.09 -0.17 -0.01 0.00 -0.00 23 1 0.27 -0.01 0.03 0.08 0.16 -0.25 -0.02 0.01 -0.01 24 1 0.05 0.15 -0.02 0.12 0.17 0.04 -0.00 -0.01 0.00 25 1 -0.21 0.23 -0.13 0.11 0.00 0.24 0.02 -0.02 0.01 26 1 -0.05 -0.00 0.02 -0.11 -0.09 0.07 0.00 0.00 -0.00 27 1 0.19 -0.15 0.07 -0.11 -0.11 -0.20 -0.02 0.01 -0.01 28 8 -0.13 -0.08 0.03 -0.05 -0.08 0.17 -0.03 -0.01 -0.02 29 1 -0.24 0.03 -0.06 -0.09 -0.04 0.11 -0.08 0.04 -0.08 30 1 0.03 0.09 -0.01 0.06 0.15 -0.02 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 292.6559 323.7361 351.3632 Red. masses -- 5.2261 4.4468 3.8377 Frc consts -- 0.2637 0.2746 0.2791 IR Inten -- 6.9676 34.6919 3.0970 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 -0.01 0.04 0.01 0.11 -0.07 0.13 2 6 0.06 0.00 -0.02 0.07 0.07 0.00 0.10 0.07 0.13 3 6 -0.01 0.06 -0.05 0.02 0.02 -0.02 0.04 0.03 0.03 4 6 -0.05 0.08 -0.08 0.05 0.02 -0.00 -0.09 -0.08 -0.08 5 6 -0.05 0.09 -0.01 0.02 -0.01 -0.01 -0.03 -0.04 -0.03 6 6 -0.08 0.14 0.05 -0.02 -0.01 -0.01 0.12 0.05 0.08 7 6 -0.12 0.12 0.02 0.01 0.03 0.00 -0.04 -0.04 -0.04 8 6 -0.10 0.12 -0.03 0.02 0.04 -0.01 -0.08 -0.07 -0.07 9 1 -0.14 0.18 -0.06 0.03 0.06 0.00 -0.14 -0.11 -0.12 10 1 -0.13 0.13 0.02 0.01 0.04 0.02 -0.09 -0.06 -0.06 11 1 -0.06 0.15 0.10 -0.05 -0.04 -0.02 0.26 0.15 0.19 12 1 -0.03 0.03 0.01 0.02 -0.02 -0.00 -0.06 -0.06 -0.05 13 1 -0.06 0.08 -0.08 0.10 0.04 0.02 -0.16 -0.14 -0.15 14 8 0.18 -0.03 0.07 0.34 -0.05 0.10 -0.06 0.15 -0.01 15 1 0.25 -0.21 0.04 -0.07 -0.01 0.49 0.09 0.24 -0.16 16 1 0.03 -0.00 -0.03 0.08 0.08 0.01 0.20 0.10 0.17 17 6 0.01 -0.07 -0.06 -0.02 0.00 0.01 0.04 -0.03 0.02 18 6 -0.08 -0.13 -0.03 -0.08 0.03 -0.02 -0.07 0.05 -0.07 19 6 -0.10 -0.12 0.02 -0.04 -0.00 -0.00 -0.04 0.03 -0.04 20 6 -0.08 -0.12 0.04 0.02 -0.07 0.05 0.10 -0.05 0.08 21 6 -0.03 -0.07 -0.01 -0.05 -0.02 -0.01 -0.03 0.04 -0.03 22 6 -0.02 -0.08 -0.07 -0.09 0.01 -0.04 -0.08 0.06 -0.08 23 1 -0.02 -0.07 -0.08 -0.14 0.02 -0.06 -0.14 0.11 -0.15 24 1 -0.01 -0.01 0.01 -0.05 -0.02 -0.02 -0.06 0.06 -0.05 25 1 -0.07 -0.11 0.09 0.10 -0.12 0.10 0.23 -0.13 0.19 26 1 -0.12 -0.13 0.03 -0.04 0.01 -0.02 -0.08 0.05 -0.06 27 1 -0.11 -0.20 -0.06 -0.11 0.04 -0.05 -0.14 0.09 -0.13 28 8 0.26 0.06 0.11 -0.23 -0.08 -0.07 0.02 -0.13 0.00 29 1 0.38 -0.09 0.35 -0.41 0.14 -0.45 -0.05 -0.05 -0.12 30 1 0.05 -0.02 -0.03 -0.03 0.05 0.00 0.20 -0.10 0.17 13 14 15 A A A Frequencies -- 399.7796 415.3645 415.5978 Red. masses -- 5.7499 2.8285 2.8537 Frc consts -- 0.5414 0.2875 0.2904 IR Inten -- 5.8611 1.2960 0.3246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.19 -0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.00 2 6 0.03 0.18 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.01 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 4 6 -0.04 -0.09 0.07 -0.02 -0.01 -0.02 -0.14 -0.10 -0.10 5 6 -0.01 -0.08 0.01 0.02 0.02 0.01 0.14 0.10 0.11 6 6 0.14 -0.08 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 7 6 0.08 -0.11 -0.05 -0.02 -0.01 -0.01 -0.13 -0.10 -0.11 8 6 0.02 -0.12 -0.00 0.02 0.02 0.01 0.15 0.09 0.11 9 1 0.02 -0.26 0.00 0.04 0.04 0.03 0.33 0.21 0.25 10 1 0.05 -0.13 -0.07 -0.04 -0.02 -0.03 -0.30 -0.22 -0.24 11 1 0.20 -0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 12 1 -0.08 -0.01 -0.05 0.05 0.03 0.04 0.32 0.22 0.24 13 1 -0.06 -0.12 0.03 -0.04 -0.02 -0.03 -0.31 -0.21 -0.23 14 8 0.04 0.23 0.02 0.00 -0.01 -0.00 0.01 0.00 -0.00 15 1 0.20 0.12 -0.10 -0.01 -0.01 0.01 -0.02 0.02 0.03 16 1 0.01 0.23 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 17 6 0.00 0.01 -0.11 -0.00 0.00 0.01 0.00 -0.00 -0.00 18 6 -0.01 -0.14 0.02 0.14 -0.08 0.12 -0.02 0.01 -0.02 19 6 -0.09 -0.11 0.05 -0.13 0.09 -0.12 0.02 -0.01 0.02 20 6 -0.15 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.02 -0.09 0.01 0.14 -0.09 0.12 -0.02 0.01 -0.02 22 6 0.04 -0.10 -0.07 -0.14 0.09 -0.11 0.02 -0.01 0.01 23 1 0.06 -0.13 -0.03 -0.31 0.20 -0.26 0.04 -0.03 0.03 24 1 0.11 -0.03 0.08 0.30 -0.20 0.26 -0.04 0.03 -0.03 25 1 -0.23 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 26 1 -0.07 -0.13 0.07 -0.30 0.21 -0.26 0.04 -0.03 0.04 27 1 0.01 -0.30 0.03 0.32 -0.18 0.26 -0.04 0.02 -0.04 28 8 -0.05 0.24 -0.02 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 29 1 -0.03 0.20 0.11 -0.01 -0.03 0.12 -0.01 0.00 0.02 30 1 -0.02 0.26 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.00 16 17 18 A A A Frequencies -- 447.0983 517.7175 527.7860 Red. masses -- 1.1626 4.0057 3.4228 Frc consts -- 0.1369 0.6326 0.5618 IR Inten -- 118.5029 32.7923 6.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 0.05 0.26 0.02 0.03 -0.03 2 6 0.01 0.01 -0.01 -0.02 -0.03 0.25 -0.03 0.05 -0.09 3 6 -0.01 -0.01 0.00 -0.07 -0.03 -0.12 -0.17 -0.10 -0.09 4 6 0.00 0.00 0.01 0.04 0.02 -0.07 -0.03 -0.02 0.04 5 6 -0.00 0.00 0.00 0.05 -0.00 0.03 0.05 0.04 0.06 6 6 -0.00 -0.00 -0.00 -0.06 -0.05 -0.02 -0.07 -0.08 -0.08 7 6 0.01 -0.00 0.00 0.02 0.05 0.03 0.09 0.03 0.04 8 6 -0.00 -0.01 0.00 0.02 0.05 -0.08 -0.01 -0.03 0.01 9 1 0.00 -0.01 0.00 0.10 0.16 -0.02 0.12 0.01 0.11 10 1 0.02 0.00 0.00 0.08 0.16 0.15 0.25 0.13 0.15 11 1 -0.00 -0.01 -0.01 -0.09 -0.07 -0.00 -0.11 -0.11 -0.14 12 1 -0.00 0.01 -0.00 0.18 0.02 0.13 0.20 0.19 0.17 13 1 0.00 0.01 0.01 0.19 0.06 -0.02 0.09 0.07 0.14 14 8 0.03 0.01 -0.01 -0.05 -0.12 -0.06 -0.02 0.09 0.02 15 1 0.05 -0.03 -0.02 -0.09 0.16 -0.08 0.02 -0.00 -0.00 16 1 0.02 0.02 -0.00 0.28 -0.04 0.37 -0.06 0.04 -0.11 17 6 0.01 -0.01 0.03 0.03 -0.03 -0.06 0.17 -0.09 0.14 18 6 -0.01 0.02 -0.00 0.02 -0.06 -0.07 0.01 -0.01 0.03 19 6 0.01 0.01 -0.00 -0.03 -0.03 0.01 -0.08 0.04 -0.06 20 6 0.02 -0.00 0.01 -0.01 0.01 0.03 0.09 -0.09 0.09 21 6 -0.02 0.01 -0.01 0.02 0.03 -0.01 -0.06 0.03 -0.07 22 6 -0.00 0.00 0.01 0.05 -0.03 -0.08 0.02 -0.01 0.00 23 1 -0.02 0.01 -0.00 0.11 -0.02 -0.09 -0.16 0.08 -0.13 24 1 -0.05 0.02 -0.03 0.05 0.08 0.02 -0.24 0.16 -0.23 25 1 0.03 -0.01 0.01 -0.01 0.01 0.07 0.13 -0.11 0.13 26 1 -0.00 0.02 -0.01 -0.06 -0.07 0.05 -0.26 0.16 -0.22 27 1 -0.04 0.05 -0.02 0.03 -0.13 -0.07 -0.15 0.07 -0.10 28 8 -0.04 -0.02 -0.07 -0.05 0.13 -0.08 0.04 0.03 0.03 29 1 -0.08 -0.13 0.97 -0.02 0.08 0.06 0.07 0.03 -0.17 30 1 0.01 -0.03 -0.00 0.26 0.07 0.37 -0.08 0.01 -0.07 19 20 21 A A A Frequencies -- 570.8777 629.2058 634.7298 Red. masses -- 3.4488 5.7621 6.4326 Frc consts -- 0.6622 1.3440 1.5269 IR Inten -- 27.0567 21.0265 0.1282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.01 0.16 0.12 -0.06 0.02 0.00 0.01 2 6 -0.06 -0.05 -0.01 0.14 -0.11 -0.04 -0.01 0.00 0.00 3 6 0.14 0.09 0.09 0.11 -0.14 -0.04 -0.05 -0.04 0.10 4 6 0.05 0.03 0.01 0.02 0.08 -0.11 0.05 -0.22 0.12 5 6 -0.05 -0.05 -0.05 -0.02 0.09 -0.04 0.20 -0.08 -0.18 6 6 0.09 0.06 0.07 -0.13 0.13 0.04 0.04 0.04 -0.10 7 6 -0.07 -0.04 -0.05 -0.03 -0.11 0.14 -0.05 0.24 -0.14 8 6 0.04 0.04 0.02 0.00 -0.10 0.08 -0.18 0.09 0.16 9 1 -0.12 -0.05 -0.10 -0.04 0.06 0.03 -0.13 -0.03 0.20 10 1 -0.28 -0.17 -0.20 0.10 -0.17 0.07 0.04 0.19 -0.21 11 1 0.08 0.06 0.09 -0.08 0.18 -0.04 -0.08 -0.10 0.19 12 1 -0.25 -0.20 -0.20 0.06 -0.06 0.03 0.15 0.04 -0.22 13 1 -0.10 -0.08 -0.12 -0.07 0.16 -0.02 -0.03 -0.16 0.19 14 8 -0.03 -0.14 -0.02 -0.10 -0.02 -0.02 -0.02 -0.02 0.00 15 1 -0.09 -0.11 0.03 -0.06 0.15 -0.09 -0.02 -0.01 0.01 16 1 -0.12 -0.08 -0.03 0.13 -0.21 -0.05 -0.03 0.02 -0.00 17 6 0.13 -0.08 0.09 0.13 0.15 -0.04 0.04 -0.03 -0.07 18 6 0.04 -0.04 0.02 0.01 0.12 0.08 0.13 0.06 -0.11 19 6 -0.07 0.03 -0.05 -0.04 0.14 0.15 0.03 0.19 0.10 20 6 0.08 -0.06 0.08 -0.13 -0.15 0.05 -0.04 0.03 0.07 21 6 -0.05 0.04 -0.06 -0.03 -0.10 -0.04 -0.15 -0.06 0.13 22 6 0.05 -0.02 0.01 0.03 -0.10 -0.11 -0.03 -0.17 -0.09 23 1 -0.09 0.08 -0.13 -0.08 -0.19 -0.02 0.03 -0.13 -0.13 24 1 -0.24 0.18 -0.22 0.03 0.09 0.02 -0.11 0.04 0.16 25 1 0.08 -0.05 0.09 -0.07 -0.21 -0.04 0.06 -0.09 -0.13 26 1 -0.28 0.15 -0.21 0.09 0.22 0.06 -0.03 0.14 0.15 27 1 -0.11 0.04 -0.11 -0.05 -0.06 0.03 0.10 -0.04 -0.14 28 8 -0.05 0.14 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 -0.00 29 1 0.03 0.08 -0.04 -0.25 0.15 0.01 -0.00 -0.00 -0.01 30 1 -0.13 0.08 -0.03 0.17 0.22 -0.06 0.05 0.02 0.02 22 23 24 A A A Frequencies -- 637.1280 661.0966 712.1867 Red. masses -- 6.2559 5.9575 1.6334 Frc consts -- 1.4962 1.5341 0.4881 IR Inten -- 5.2100 20.0161 89.9608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.15 0.05 -0.07 0.00 -0.00 -0.01 2 6 -0.05 0.04 -0.03 -0.16 0.06 0.08 -0.00 -0.00 -0.00 3 6 -0.01 0.09 -0.05 -0.12 0.18 0.01 -0.02 -0.01 -0.01 4 6 -0.05 0.14 -0.04 -0.05 -0.01 0.09 0.01 0.01 0.01 5 6 -0.15 0.03 0.16 -0.06 -0.06 0.12 -0.03 -0.02 -0.02 6 6 0.02 -0.08 0.06 0.13 -0.17 -0.00 0.01 0.01 0.01 7 6 0.05 -0.15 0.05 0.03 0.08 -0.13 -0.03 -0.02 -0.02 8 6 0.14 -0.03 -0.15 0.06 0.12 -0.16 0.01 0.01 0.01 9 1 0.11 -0.01 -0.17 0.08 -0.03 -0.13 0.10 0.06 0.07 10 1 -0.08 -0.09 0.12 -0.19 0.18 -0.03 0.04 0.03 0.03 11 1 0.09 0.00 -0.14 0.11 -0.19 -0.01 0.12 0.08 0.08 12 1 -0.16 -0.01 0.16 -0.15 0.07 0.04 0.04 0.03 0.03 13 1 0.04 0.06 -0.14 0.09 -0.14 -0.05 0.09 0.06 0.07 14 8 0.05 0.03 0.00 -0.02 -0.13 -0.03 0.00 0.01 0.00 15 1 0.04 -0.08 0.04 -0.07 -0.09 -0.00 0.00 -0.00 0.00 16 1 -0.08 0.06 -0.04 -0.31 0.09 0.02 0.01 0.00 -0.00 17 6 0.00 -0.11 -0.08 0.10 0.15 -0.01 -0.06 0.03 -0.05 18 6 0.19 0.04 -0.19 -0.06 0.11 0.14 0.04 -0.03 0.04 19 6 0.06 0.21 0.08 -0.04 0.07 0.10 -0.09 0.06 -0.08 20 6 0.01 0.10 0.08 -0.11 -0.15 0.01 0.04 -0.02 0.03 21 6 -0.21 -0.05 0.20 0.05 -0.06 -0.10 -0.09 0.06 -0.07 22 6 -0.06 -0.20 -0.07 0.05 -0.01 -0.07 0.04 -0.02 0.04 23 1 0.06 -0.10 -0.18 -0.08 -0.11 0.05 0.32 -0.21 0.29 24 1 -0.20 0.02 0.21 0.12 0.06 -0.05 0.13 -0.09 0.11 25 1 0.12 -0.03 -0.18 -0.09 -0.16 0.01 0.40 -0.25 0.33 26 1 -0.10 0.13 0.16 0.15 0.16 0.01 0.14 -0.09 0.11 27 1 0.15 -0.01 -0.22 -0.08 -0.02 0.12 0.34 -0.21 0.28 28 8 0.04 -0.02 0.01 0.05 -0.13 0.03 0.00 -0.01 0.00 29 1 0.11 -0.07 -0.03 -0.11 0.00 0.08 -0.01 -0.01 0.02 30 1 -0.08 -0.06 -0.03 0.28 0.07 -0.02 0.01 0.00 -0.00 25 26 27 A A A Frequencies -- 713.3040 768.5954 781.0876 Red. masses -- 1.6322 2.0430 2.0828 Frc consts -- 0.4893 0.7111 0.7487 IR Inten -- 48.1863 25.1570 65.0729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.00 0.05 0.00 -0.00 -0.02 2 6 0.00 0.00 -0.00 -0.02 0.00 -0.05 0.01 0.00 -0.02 3 6 -0.06 -0.04 -0.04 -0.10 -0.07 -0.08 0.12 0.08 0.09 4 6 0.04 0.03 0.04 0.05 0.03 0.05 -0.05 -0.03 -0.03 5 6 -0.09 -0.06 -0.07 -0.01 -0.00 -0.01 0.00 0.01 0.01 6 6 0.04 0.02 0.03 0.07 0.05 0.05 -0.06 -0.05 -0.05 7 6 -0.09 -0.06 -0.07 -0.01 -0.01 -0.00 0.01 0.01 -0.00 8 6 0.04 0.03 0.03 0.05 0.03 0.04 -0.05 -0.03 -0.04 9 1 0.35 0.23 0.26 -0.03 -0.02 -0.01 0.01 0.01 0.00 10 1 0.14 0.09 0.10 -0.27 -0.20 -0.21 0.29 0.21 0.22 11 1 0.41 0.27 0.31 -0.22 -0.14 -0.17 0.26 0.17 0.19 12 1 0.13 0.10 0.10 -0.28 -0.18 -0.21 0.27 0.20 0.22 13 1 0.32 0.22 0.26 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 14 8 -0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.05 0.00 15 1 0.00 -0.00 -0.00 -0.01 -0.03 0.02 -0.02 -0.04 0.00 16 1 0.01 -0.01 -0.00 0.03 -0.01 -0.03 -0.08 -0.01 -0.06 17 6 0.02 -0.01 0.01 0.11 -0.07 0.09 0.11 -0.07 0.09 18 6 -0.01 0.01 -0.01 -0.05 0.03 -0.05 -0.04 0.03 -0.04 19 6 0.03 -0.01 0.02 0.01 -0.00 0.01 0.01 -0.00 0.00 20 6 -0.01 0.01 -0.01 -0.07 0.04 -0.05 -0.06 0.04 -0.05 21 6 0.03 -0.02 0.02 0.02 -0.01 0.00 0.00 -0.01 0.01 22 6 -0.01 0.01 -0.01 -0.04 0.03 -0.06 -0.04 0.03 -0.04 23 1 -0.09 0.06 -0.08 0.03 -0.01 -0.00 -0.01 0.01 -0.01 24 1 -0.04 0.02 -0.03 0.30 -0.16 0.25 0.25 -0.16 0.22 25 1 -0.11 0.07 -0.09 0.23 -0.15 0.21 0.24 -0.15 0.19 26 1 -0.04 0.03 -0.03 0.30 -0.19 0.25 0.27 -0.18 0.23 27 1 -0.09 0.06 -0.08 0.03 -0.02 0.02 0.01 -0.00 -0.00 28 8 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.05 0.00 29 1 0.00 -0.00 -0.01 0.02 0.01 -0.02 0.01 0.02 0.01 30 1 0.00 -0.00 -0.00 -0.04 -0.03 0.03 -0.09 0.01 -0.06 28 29 30 A A A Frequencies -- 840.2835 855.6135 858.1991 Red. masses -- 4.0131 1.6699 1.2821 Frc consts -- 1.6695 0.7203 0.5563 IR Inten -- 32.2731 5.2788 0.7729 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.14 -0.09 -0.04 -0.03 0.04 0.02 0.01 -0.01 2 6 0.16 -0.04 -0.01 0.10 -0.06 -0.06 -0.03 0.01 0.01 3 6 -0.02 -0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 4 6 -0.04 -0.01 0.07 -0.01 0.00 0.08 -0.03 -0.02 -0.04 5 6 -0.06 0.01 0.07 -0.03 0.03 0.08 -0.03 -0.03 -0.04 6 6 0.04 -0.02 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 7 6 0.00 0.06 -0.05 -0.02 0.03 -0.06 0.04 0.01 0.04 8 6 0.00 0.04 -0.04 -0.03 0.00 -0.04 0.04 0.02 0.03 9 1 0.04 0.04 -0.01 0.18 0.13 0.12 -0.27 -0.19 -0.20 10 1 -0.11 0.07 -0.05 0.13 0.18 0.11 -0.25 -0.19 -0.19 11 1 -0.04 -0.07 -0.08 0.02 -0.02 -0.03 0.00 0.01 0.01 12 1 -0.16 0.08 -0.00 -0.26 -0.02 -0.10 0.29 0.15 0.20 13 1 -0.01 0.00 0.08 -0.21 -0.13 -0.07 0.26 0.18 0.19 14 8 -0.08 -0.08 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 15 1 -0.03 0.18 -0.10 0.00 0.03 -0.00 0.00 -0.01 -0.00 16 1 0.08 -0.18 -0.04 0.19 -0.13 -0.02 -0.04 0.03 0.01 17 6 0.02 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 18 6 -0.00 -0.07 -0.07 0.04 -0.02 0.04 0.03 -0.03 0.02 19 6 0.00 -0.13 -0.11 0.04 -0.01 0.05 0.03 -0.03 0.02 20 6 0.06 0.07 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 21 6 -0.13 -0.02 0.15 -0.02 0.03 -0.06 -0.04 0.02 -0.02 22 6 -0.09 0.03 0.14 -0.02 0.02 -0.06 -0.04 0.02 -0.02 23 1 -0.12 0.07 0.09 0.29 -0.18 0.22 0.20 -0.13 0.20 24 1 -0.27 -0.20 0.04 0.29 -0.12 0.21 0.21 -0.16 0.20 25 1 0.06 0.06 -0.06 -0.03 0.01 -0.00 0.02 -0.00 0.01 26 1 -0.09 -0.23 0.00 -0.26 0.20 -0.22 -0.22 0.12 -0.18 27 1 0.06 -0.06 -0.02 -0.26 0.17 -0.21 -0.23 0.14 -0.19 28 8 -0.03 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.00 0.00 29 1 -0.31 0.27 0.03 0.02 -0.02 -0.01 -0.02 0.01 0.01 30 1 0.30 0.31 -0.08 -0.11 -0.05 0.01 0.05 0.02 -0.00 31 32 33 A A A Frequencies -- 861.3422 927.0303 934.0987 Red. masses -- 2.1400 1.4625 1.4493 Frc consts -- 0.9355 0.7405 0.7451 IR Inten -- 12.4600 5.4744 9.4871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.06 -0.04 -0.01 -0.06 0.00 -0.02 -0.01 2 6 0.14 -0.09 -0.08 0.03 -0.01 0.05 0.01 0.03 -0.00 3 6 0.03 -0.01 -0.00 0.02 0.01 0.02 0.03 0.03 0.03 4 6 -0.08 -0.04 0.05 -0.04 -0.03 -0.03 -0.05 -0.03 -0.05 5 6 -0.11 -0.01 0.06 0.00 0.00 0.00 0.01 -0.00 -0.01 6 6 0.03 -0.03 -0.02 0.04 0.03 0.04 0.05 0.03 0.04 7 6 0.03 0.09 -0.03 0.01 0.02 0.00 0.01 -0.00 0.01 8 6 0.03 0.05 0.00 -0.04 -0.03 -0.04 -0.06 -0.04 -0.04 9 1 -0.24 -0.15 -0.21 0.26 0.17 0.18 0.31 0.20 0.23 10 1 -0.28 -0.05 -0.18 -0.07 -0.02 -0.04 -0.04 -0.04 -0.03 11 1 0.05 -0.01 -0.03 -0.27 -0.18 -0.19 -0.30 -0.21 -0.23 12 1 0.11 0.29 0.22 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 13 1 0.16 0.14 0.26 0.24 0.17 0.19 0.28 0.20 0.22 14 8 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.01 -0.02 0.00 15 1 0.01 0.02 -0.00 0.04 0.10 -0.05 -0.01 -0.02 -0.00 16 1 0.27 -0.17 -0.03 0.01 -0.01 0.04 -0.06 0.03 -0.03 17 6 -0.02 0.00 -0.01 -0.03 0.01 -0.02 0.03 -0.03 0.03 18 6 -0.02 0.03 -0.01 0.05 -0.03 0.05 -0.05 0.03 -0.04 19 6 -0.03 0.05 0.01 -0.01 0.02 -0.00 0.01 0.00 0.01 20 6 -0.01 -0.02 0.01 -0.05 0.03 -0.04 0.04 -0.03 0.04 21 6 0.06 -0.01 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 22 6 0.05 -0.02 -0.02 0.05 -0.03 0.04 -0.04 0.02 -0.04 23 1 -0.10 0.08 -0.17 -0.26 0.18 -0.25 0.23 -0.16 0.21 24 1 -0.12 0.19 -0.18 0.02 -0.01 0.01 0.01 0.01 -0.01 25 1 -0.06 0.02 -0.01 0.30 -0.20 0.24 -0.25 0.16 -0.22 26 1 0.17 -0.04 0.13 0.06 -0.01 0.04 -0.03 0.03 -0.02 27 1 0.18 -0.11 0.16 -0.30 0.19 -0.24 0.26 -0.16 0.22 28 8 -0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.01 0.02 0.00 29 1 0.05 -0.04 -0.02 0.04 -0.04 -0.01 0.02 -0.01 0.01 30 1 -0.17 -0.08 0.02 -0.02 0.01 -0.05 -0.05 -0.03 -0.03 34 35 36 A A A Frequencies -- 986.2975 987.5626 999.7410 Red. masses -- 1.3814 1.3811 2.1782 Frc consts -- 0.7918 0.7936 1.2827 IR Inten -- 0.1389 0.2279 5.6751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 0.03 0.18 2 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.05 0.04 -0.17 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.05 0.02 4 6 0.00 0.00 0.00 -0.07 -0.04 -0.05 -0.01 -0.01 -0.00 5 6 -0.00 -0.00 -0.00 0.06 0.04 0.05 -0.03 -0.01 -0.02 6 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.05 0.02 0.01 7 6 0.00 0.00 0.00 -0.07 -0.04 -0.05 -0.02 -0.05 0.01 8 6 -0.00 -0.00 -0.00 0.06 0.04 0.05 -0.03 -0.01 0.02 9 1 0.02 0.01 0.01 -0.33 -0.22 -0.24 -0.00 0.04 0.05 10 1 -0.02 -0.02 -0.01 0.37 0.26 0.28 0.18 0.04 0.11 11 1 -0.00 0.00 -0.00 -0.05 -0.05 -0.04 -0.18 -0.13 -0.23 12 1 0.02 0.01 0.01 -0.32 -0.22 -0.24 0.15 0.14 0.11 13 1 -0.02 -0.01 -0.01 0.33 0.25 0.28 0.01 -0.01 -0.01 14 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 15 1 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.14 -0.41 0.19 16 1 0.00 0.01 0.00 0.00 -0.00 0.00 0.02 0.05 -0.14 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.05 -0.02 18 6 0.06 -0.04 0.05 0.00 -0.00 0.00 0.03 -0.01 -0.02 19 6 -0.07 0.04 -0.06 -0.00 0.00 -0.00 0.03 -0.05 0.01 20 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.06 0.03 -0.03 21 6 0.06 -0.04 0.05 0.00 -0.00 0.00 0.03 -0.02 0.04 22 6 -0.06 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.01 -0.00 23 1 0.32 -0.23 0.30 0.02 -0.01 0.02 0.01 -0.03 0.03 24 1 -0.31 0.20 -0.27 -0.01 0.01 -0.01 -0.21 0.17 -0.17 25 1 -0.05 0.04 -0.04 -0.01 0.00 -0.01 0.25 -0.16 0.30 26 1 0.36 -0.24 0.31 0.02 -0.01 0.02 -0.23 0.07 -0.16 27 1 -0.33 0.21 -0.27 -0.02 0.01 -0.01 0.02 0.02 -0.02 28 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.02 29 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.16 0.13 0.02 30 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.07 -0.02 0.18 37 38 39 A A A Frequencies -- 1005.5548 1007.8019 1018.2258 Red. masses -- 1.3432 1.5827 5.8435 Frc consts -- 0.8002 0.9471 3.5695 IR Inten -- 1.1527 7.1260 70.7538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.02 0.02 0.09 0.05 -0.04 0.02 2 6 0.02 0.01 0.03 -0.00 0.05 -0.09 -0.17 -0.24 0.02 3 6 -0.01 -0.01 -0.00 0.01 0.03 0.00 0.06 -0.02 0.03 4 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.03 -0.01 -0.05 0.01 5 6 0.04 0.03 0.03 0.05 0.04 0.03 -0.01 -0.00 0.05 6 6 -0.04 -0.03 -0.03 -0.03 -0.05 -0.05 -0.06 0.05 0.01 7 6 0.03 0.02 0.02 0.05 0.00 0.05 0.01 0.07 -0.04 8 6 -0.01 -0.00 -0.01 -0.04 -0.01 0.01 0.03 -0.03 -0.08 9 1 0.07 0.05 0.05 0.12 0.12 0.13 0.21 0.01 0.05 10 1 -0.21 -0.13 -0.15 -0.24 -0.21 -0.18 -0.10 0.02 -0.11 11 1 0.26 0.17 0.20 0.33 0.20 0.19 -0.02 0.07 0.13 12 1 -0.23 -0.16 -0.18 -0.30 -0.17 -0.24 -0.08 -0.12 0.00 13 1 0.10 0.09 0.09 0.19 0.14 0.15 0.09 0.03 0.11 14 8 -0.00 -0.01 0.00 -0.02 -0.03 0.00 0.08 0.16 -0.05 15 1 0.02 0.07 -0.03 -0.07 -0.19 0.08 -0.00 -0.12 0.09 16 1 -0.01 0.01 0.02 0.03 0.05 -0.07 -0.13 -0.18 0.02 17 6 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.03 -0.01 0.00 18 6 -0.03 0.01 -0.00 0.03 -0.01 -0.00 0.18 0.01 -0.22 19 6 0.04 -0.02 0.04 -0.03 -0.00 -0.03 0.00 0.01 0.01 20 6 -0.04 0.05 -0.05 0.02 -0.03 0.03 -0.18 -0.24 0.03 21 6 0.05 -0.03 0.04 -0.03 0.02 -0.02 0.01 -0.00 0.01 22 6 -0.03 0.01 -0.03 0.03 -0.01 0.02 -0.03 0.25 0.19 23 1 0.16 -0.12 0.14 -0.13 0.09 -0.12 0.04 0.20 0.27 24 1 -0.28 0.17 -0.25 0.18 -0.09 0.16 -0.04 0.04 -0.02 25 1 0.32 -0.18 0.24 -0.20 0.11 -0.11 -0.16 -0.28 0.02 26 1 -0.25 0.17 -0.20 0.14 -0.13 0.12 0.03 0.03 -0.03 27 1 0.12 -0.09 0.12 -0.09 0.09 -0.11 0.19 -0.01 -0.22 28 8 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.03 0.04 0.00 29 1 0.03 -0.02 0.00 -0.07 0.06 0.01 -0.01 0.03 -0.02 30 1 -0.02 -0.01 -0.04 0.01 -0.02 0.08 0.21 0.07 0.09 40 41 42 A A A Frequencies -- 1019.2834 1022.5970 1044.2870 Red. masses -- 6.2508 5.2869 3.1766 Frc consts -- 3.8263 3.2573 2.0411 IR Inten -- 5.9228 115.6375 40.5288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.13 0.02 -0.05 -0.14 0.16 0.01 2 6 -0.00 0.09 -0.03 0.21 0.28 0.01 -0.01 -0.05 0.02 3 6 -0.00 0.03 -0.00 -0.07 0.03 -0.04 0.03 -0.00 0.01 4 6 -0.01 -0.30 0.25 0.01 0.00 0.03 0.01 0.00 -0.03 5 6 0.04 0.00 -0.03 0.02 0.01 -0.06 -0.02 -0.01 0.05 6 6 -0.24 0.31 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.00 7 6 0.00 -0.04 0.04 -0.01 -0.08 0.06 0.01 0.04 -0.04 8 6 0.23 -0.02 -0.30 0.01 0.03 0.03 -0.01 -0.02 0.02 9 1 0.23 0.01 -0.31 -0.20 0.00 -0.12 0.04 -0.09 0.06 10 1 0.03 -0.06 -0.01 0.08 -0.03 0.12 0.07 -0.00 -0.09 11 1 -0.21 0.35 0.04 0.00 -0.02 -0.12 -0.02 0.01 0.01 12 1 -0.02 -0.06 -0.05 0.07 0.12 -0.03 -0.00 -0.09 0.07 13 1 0.05 -0.25 0.32 -0.12 -0.07 -0.06 0.08 -0.01 -0.04 14 8 -0.02 -0.04 0.01 -0.09 -0.19 0.07 0.01 0.01 -0.00 15 1 -0.02 -0.07 0.02 0.04 0.23 -0.15 0.04 0.08 -0.04 16 1 0.02 0.05 -0.01 0.20 0.21 0.02 0.07 -0.07 0.06 17 6 -0.01 0.01 0.00 -0.02 -0.01 0.01 0.05 0.04 0.03 18 6 -0.02 -0.00 0.03 0.14 0.01 -0.18 -0.01 0.07 0.04 19 6 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.05 -0.14 -0.16 20 6 0.03 0.04 -0.00 -0.15 -0.17 0.03 -0.06 -0.07 0.03 21 6 -0.00 0.00 -0.00 0.03 0.00 -0.02 -0.08 0.06 0.15 22 6 0.01 -0.04 -0.03 -0.01 0.16 0.12 0.04 -0.02 -0.09 23 1 -0.02 -0.03 -0.05 0.06 0.14 0.16 0.30 0.05 -0.16 24 1 0.01 0.01 0.01 -0.02 0.10 -0.05 -0.00 0.40 0.24 25 1 0.02 0.05 0.02 -0.11 -0.21 0.10 -0.10 -0.05 0.10 26 1 -0.02 -0.02 0.00 -0.03 0.04 -0.04 0.23 -0.01 -0.32 27 1 -0.02 0.01 0.03 0.20 0.00 -0.14 0.18 0.33 0.20 28 8 0.02 -0.03 -0.00 0.04 -0.05 -0.00 0.07 -0.11 -0.03 29 1 -0.03 0.01 0.01 0.13 -0.14 0.02 0.03 -0.08 -0.02 30 1 -0.03 -0.01 0.02 -0.30 -0.05 -0.13 -0.14 0.12 -0.00 43 44 45 A A A Frequencies -- 1049.2523 1054.8890 1099.9257 Red. masses -- 2.1942 3.1832 1.6488 Frc consts -- 1.4233 2.0870 1.1753 IR Inten -- 2.2637 63.0976 11.0960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.15 0.25 0.02 0.04 -0.04 -0.00 2 6 0.02 0.07 -0.01 -0.02 -0.09 0.01 0.03 0.02 -0.01 3 6 0.00 -0.01 -0.01 0.04 0.00 0.01 -0.02 -0.03 0.03 4 6 0.06 -0.00 -0.08 -0.02 0.00 0.01 -0.03 0.08 -0.02 5 6 -0.08 -0.05 0.15 0.01 0.01 -0.02 0.04 -0.02 -0.04 6 6 -0.07 0.09 0.01 0.02 -0.03 -0.00 -0.02 -0.03 0.06 7 6 0.05 0.08 -0.14 -0.01 0.00 0.02 -0.01 0.06 -0.04 8 6 -0.01 -0.06 0.07 -0.01 0.00 -0.01 0.06 -0.05 -0.04 9 1 0.09 -0.34 0.16 0.01 0.08 -0.00 0.16 -0.30 0.04 10 1 0.33 -0.10 -0.35 -0.07 0.04 0.06 -0.14 0.15 0.05 11 1 -0.06 0.12 -0.02 0.01 -0.04 0.01 -0.15 -0.17 0.35 12 1 0.03 -0.38 0.26 -0.02 0.08 -0.04 0.11 -0.17 0.02 13 1 0.33 -0.17 -0.25 -0.06 0.07 0.09 -0.27 0.21 0.12 14 8 -0.02 -0.03 0.01 0.02 0.03 -0.01 -0.01 -0.01 0.01 15 1 -0.02 -0.03 0.00 0.04 0.08 -0.04 0.00 0.02 -0.01 16 1 -0.01 0.09 -0.02 0.09 -0.14 0.06 -0.10 0.07 -0.06 17 6 -0.01 -0.00 0.00 0.05 0.02 0.04 -0.02 0.02 0.02 18 6 0.01 -0.02 -0.02 0.02 -0.03 -0.08 0.06 0.04 -0.03 19 6 -0.02 0.02 0.04 -0.05 0.01 0.07 -0.01 -0.05 -0.03 20 6 0.01 0.02 0.00 0.05 0.09 0.01 -0.03 0.02 0.05 21 6 0.03 -0.01 -0.04 0.07 -0.04 -0.11 0.04 0.02 -0.03 22 6 -0.01 -0.00 0.02 -0.06 -0.02 0.04 -0.03 -0.07 -0.01 23 1 -0.09 -0.04 0.06 -0.31 -0.23 0.28 -0.23 -0.17 0.09 24 1 0.00 -0.09 -0.07 -0.01 -0.26 -0.18 0.10 0.17 0.02 25 1 0.01 0.03 0.01 -0.01 0.17 0.14 -0.15 0.16 0.30 26 1 -0.09 -0.03 0.09 -0.35 -0.17 0.27 -0.11 -0.12 0.04 27 1 -0.02 -0.08 -0.05 0.04 -0.24 -0.08 0.13 0.28 0.03 28 8 0.01 -0.01 -0.00 0.10 -0.15 -0.04 -0.01 0.02 0.01 29 1 -0.01 0.00 0.01 -0.04 -0.03 -0.01 -0.04 0.05 0.01 30 1 -0.02 -0.01 -0.00 -0.10 0.24 0.03 -0.08 -0.10 -0.05 46 47 48 A A A Frequencies -- 1105.9077 1179.0395 1179.9540 Red. masses -- 1.6325 1.1408 1.1344 Frc consts -- 1.1764 0.9343 0.9305 IR Inten -- 1.9898 1.4224 0.0826 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.04 0.01 0.01 0.00 -0.00 0.00 0.01 2 6 -0.02 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.02 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 4 6 0.04 -0.07 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 6 -0.03 0.02 0.03 -0.00 0.01 -0.00 -0.02 0.05 -0.02 6 6 0.02 0.02 -0.05 -0.00 -0.01 0.01 -0.03 -0.03 0.06 7 6 0.01 -0.05 0.03 0.01 -0.00 -0.01 0.04 -0.02 -0.03 8 6 -0.05 0.05 0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.01 9 1 -0.15 0.28 -0.06 -0.01 0.04 -0.01 -0.05 0.13 -0.05 10 1 0.11 -0.12 -0.04 0.06 -0.04 -0.04 0.34 -0.22 -0.24 11 1 0.13 0.15 -0.31 -0.04 -0.05 0.10 -0.24 -0.27 0.56 12 1 -0.10 0.16 -0.02 -0.03 0.08 -0.03 -0.17 0.43 -0.16 13 1 0.25 -0.20 -0.13 0.03 -0.02 -0.02 0.14 -0.09 -0.10 14 8 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.03 0.09 -0.04 0.01 0.04 -0.02 0.00 0.01 -0.01 16 1 -0.08 -0.05 0.01 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 17 6 -0.01 0.02 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.00 18 6 0.06 0.05 -0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.05 -0.03 0.04 0.03 -0.02 -0.01 -0.00 0.00 20 6 -0.03 0.02 0.05 -0.03 0.03 0.06 0.01 -0.01 -0.01 21 6 0.04 0.02 -0.03 -0.01 -0.05 -0.02 0.00 0.01 0.00 22 6 -0.03 -0.07 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 23 1 -0.27 -0.21 0.13 0.17 0.10 -0.11 -0.02 -0.01 0.02 24 1 0.11 0.18 0.02 -0.16 -0.44 -0.15 0.03 0.08 0.03 25 1 -0.16 0.17 0.32 -0.26 0.28 0.53 0.05 -0.06 -0.10 26 1 -0.11 -0.12 0.04 0.33 0.22 -0.23 -0.07 -0.04 0.05 27 1 0.16 0.32 0.05 -0.05 -0.13 -0.05 0.01 0.02 0.01 28 8 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.01 0.00 0.00 -0.04 0.04 0.01 -0.00 0.00 0.00 30 1 0.04 -0.07 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 -0.00 49 50 51 A A A Frequencies -- 1198.8173 1199.7710 1206.0294 Red. masses -- 1.1556 1.1460 1.4321 Frc consts -- 0.9785 0.9719 1.2272 IR Inten -- 7.0079 2.3961 80.5380 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.05 -0.06 -0.05 2 6 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.01 3 6 -0.00 -0.00 0.00 0.02 -0.03 -0.00 0.01 -0.00 -0.02 4 6 0.00 -0.00 -0.00 -0.03 0.02 0.03 -0.01 0.01 0.01 5 6 -0.00 0.00 -0.00 0.01 -0.04 0.02 0.00 -0.01 0.01 6 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.04 -0.02 -0.03 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.02 0.05 -0.02 0.00 -0.00 0.00 9 1 0.00 -0.01 0.00 -0.19 0.48 -0.17 -0.01 0.03 -0.01 10 1 -0.02 0.02 0.02 0.34 -0.22 -0.25 0.06 -0.03 -0.04 11 1 0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.02 -0.03 0.05 12 1 -0.01 0.01 -0.00 0.15 -0.39 0.15 0.00 -0.01 0.01 13 1 0.02 -0.01 -0.02 -0.37 0.23 0.26 -0.08 0.04 0.05 14 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 0.02 0.09 -0.04 0.01 0.03 -0.01 -0.12 -0.43 0.18 16 1 -0.09 -0.03 -0.03 -0.06 0.03 -0.01 0.43 0.15 0.18 17 6 -0.04 -0.03 0.02 -0.01 -0.01 0.00 0.10 0.08 -0.04 18 6 0.02 0.04 0.01 -0.00 -0.00 -0.00 0.01 0.05 0.02 19 6 -0.03 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 -0.01 20 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 21 6 -0.00 -0.04 -0.03 0.00 0.00 -0.00 -0.04 -0.02 0.02 22 6 0.04 0.02 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 23 1 0.41 0.24 -0.27 0.02 0.01 -0.01 -0.03 -0.01 0.03 24 1 -0.11 -0.33 -0.13 0.01 0.02 0.00 -0.14 -0.32 -0.06 25 1 0.02 -0.03 -0.05 0.01 -0.01 -0.01 -0.04 0.06 0.10 26 1 -0.35 -0.21 0.26 -0.00 0.00 0.00 -0.14 -0.12 0.07 27 1 0.17 0.47 0.15 0.00 0.01 0.00 0.05 0.10 0.04 28 8 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 0.01 0.01 29 1 -0.10 0.09 0.01 -0.04 0.04 0.01 0.32 -0.30 -0.04 30 1 -0.06 -0.01 -0.02 -0.03 -0.01 -0.01 0.26 0.09 0.07 52 53 54 A A A Frequencies -- 1212.2618 1214.4132 1258.9827 Red. masses -- 1.9794 2.2526 1.2864 Frc consts -- 1.7139 1.9573 1.2014 IR Inten -- 22.1081 3.2491 33.2036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.08 0.01 0.02 -0.04 0.01 -0.01 0.06 2 6 0.02 -0.05 -0.03 0.04 -0.08 -0.04 -0.02 0.03 -0.06 3 6 -0.07 0.09 0.02 -0.13 0.22 -0.00 0.03 -0.03 -0.00 4 6 -0.01 0.01 0.00 -0.05 0.04 0.03 0.00 -0.00 -0.00 5 6 0.03 -0.02 -0.02 0.07 -0.05 -0.05 -0.01 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 7 6 0.01 -0.04 0.01 0.02 -0.07 0.04 -0.00 0.01 -0.01 8 6 -0.01 0.02 -0.00 -0.02 0.01 0.02 0.00 -0.01 -0.00 9 1 0.03 -0.09 0.04 0.10 -0.30 0.14 -0.00 0.03 -0.01 10 1 0.08 -0.08 -0.04 0.23 -0.22 -0.11 -0.02 0.03 0.01 11 1 0.00 0.02 -0.02 -0.04 -0.02 0.07 -0.00 -0.01 0.01 12 1 0.09 -0.16 0.02 0.15 -0.25 0.02 -0.02 0.03 0.00 13 1 0.05 -0.02 -0.03 0.04 -0.01 -0.04 -0.03 0.02 0.03 14 8 0.02 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.02 0.03 15 1 0.14 0.41 -0.18 0.01 0.04 -0.01 0.12 0.33 -0.16 16 1 -0.30 -0.26 -0.16 0.41 -0.42 0.10 -0.30 -0.03 -0.18 17 6 0.09 0.18 -0.01 -0.04 -0.10 -0.01 0.01 -0.05 -0.06 18 6 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 19 6 -0.01 -0.06 -0.03 0.00 0.02 0.02 -0.02 -0.00 0.02 20 6 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 21 6 -0.05 -0.03 0.04 0.03 0.02 -0.02 0.01 0.02 0.00 22 6 0.04 0.03 -0.02 -0.03 -0.02 0.02 -0.02 -0.01 0.03 23 1 -0.06 -0.01 0.03 0.01 0.00 -0.01 -0.06 -0.02 0.05 24 1 -0.12 -0.20 -0.01 0.05 0.06 -0.00 -0.02 -0.06 -0.02 25 1 0.04 -0.02 -0.05 -0.03 0.03 0.06 -0.02 0.02 0.04 26 1 -0.17 -0.16 0.08 0.09 0.08 -0.04 0.08 0.07 -0.05 27 1 -0.08 -0.25 -0.11 0.05 0.17 0.07 0.03 0.17 0.07 28 8 -0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.03 -0.01 -0.02 29 1 0.16 -0.16 -0.01 -0.01 0.02 -0.02 0.38 -0.36 -0.05 30 1 -0.33 -0.28 -0.05 0.27 0.23 0.06 0.22 0.54 0.14 55 56 57 A A A Frequencies -- 1296.5073 1332.6437 1337.7879 Red. masses -- 2.2759 3.6194 1.7712 Frc consts -- 2.2540 3.7872 1.8676 IR Inten -- 24.9451 13.7221 24.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 0.03 -0.03 -0.05 0.02 -0.03 2 6 0.12 -0.10 0.01 0.00 -0.01 -0.04 -0.05 0.01 -0.09 3 6 -0.14 -0.02 0.16 -0.01 -0.00 0.02 -0.01 -0.04 0.08 4 6 0.05 -0.01 -0.05 0.00 0.00 -0.00 0.06 -0.05 -0.05 5 6 -0.00 0.07 -0.06 -0.00 0.01 -0.01 -0.04 0.08 -0.03 6 6 -0.03 -0.02 0.06 -0.00 -0.00 0.01 -0.03 -0.04 0.08 7 6 0.07 -0.06 -0.04 0.01 -0.01 -0.01 0.06 -0.04 -0.05 8 6 -0.02 0.09 -0.06 0.00 0.00 -0.01 -0.03 0.07 -0.03 9 1 -0.05 0.14 -0.09 -0.01 0.04 -0.02 0.04 -0.07 0.04 10 1 -0.13 0.08 0.10 -0.03 0.02 0.02 -0.09 0.07 0.06 11 1 0.04 0.05 -0.09 -0.00 -0.01 0.01 0.04 0.04 -0.09 12 1 0.14 -0.30 0.07 0.02 -0.05 0.01 0.03 -0.08 0.03 13 1 0.22 -0.13 -0.18 0.03 -0.02 -0.02 -0.09 0.05 0.06 14 8 -0.03 0.02 -0.01 -0.00 -0.00 0.01 0.01 -0.02 0.04 15 1 -0.10 -0.31 0.13 0.02 0.03 -0.02 0.12 0.37 -0.15 16 1 -0.15 0.52 -0.09 0.03 0.11 -0.03 0.29 -0.01 0.04 17 6 0.00 -0.02 -0.02 -0.11 0.08 0.19 0.01 -0.00 -0.00 18 6 -0.00 0.01 0.01 -0.06 -0.17 -0.06 0.01 0.02 0.00 19 6 -0.01 -0.00 0.01 0.14 0.09 -0.10 -0.01 -0.01 0.01 20 6 0.00 -0.00 -0.01 -0.08 0.08 0.15 0.01 -0.01 -0.02 21 6 0.00 0.01 0.00 -0.05 -0.17 -0.07 0.01 0.02 0.00 22 6 -0.01 -0.00 0.01 0.13 0.08 -0.09 -0.02 -0.01 0.01 23 1 -0.01 -0.01 0.01 -0.06 -0.03 0.03 0.04 0.03 -0.03 24 1 -0.01 -0.02 -0.01 0.11 0.28 0.07 -0.00 -0.00 -0.00 25 1 -0.00 0.00 0.01 0.09 -0.10 -0.19 -0.02 0.02 0.04 26 1 0.03 0.02 -0.02 -0.18 -0.12 0.13 -0.01 -0.01 0.00 27 1 0.01 0.04 0.02 0.05 0.14 0.05 -0.01 -0.07 -0.02 28 8 0.00 -0.00 -0.02 -0.04 -0.01 0.00 -0.00 0.01 0.03 29 1 0.03 -0.03 -0.01 0.34 -0.33 -0.04 -0.07 0.07 0.01 30 1 -0.22 0.34 -0.07 0.46 0.20 0.14 0.56 -0.48 0.22 58 59 60 A A A Frequencies -- 1351.0098 1361.9238 1383.2269 Red. masses -- 1.5741 1.3346 1.3317 Frc consts -- 1.6928 1.4585 1.5012 IR Inten -- 3.1156 22.6221 1.6389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.04 -0.02 0.01 0.07 -0.02 0.00 2 6 0.03 -0.05 -0.04 0.00 0.00 -0.01 -0.10 0.06 -0.03 3 6 -0.02 0.01 0.02 -0.00 -0.00 0.01 0.00 -0.04 0.06 4 6 -0.08 0.07 0.04 -0.01 0.01 0.00 -0.02 0.01 0.01 5 6 0.03 -0.05 0.00 0.00 0.00 -0.00 -0.02 0.04 -0.01 6 6 0.04 0.04 -0.09 0.00 0.00 -0.01 0.01 0.01 -0.02 7 6 -0.04 0.03 0.02 -0.00 0.00 -0.00 0.03 -0.01 -0.03 8 6 0.05 -0.09 0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 9 1 -0.14 0.40 -0.16 -0.02 0.05 -0.02 -0.10 0.27 -0.09 10 1 -0.10 0.07 0.07 -0.02 0.02 0.02 -0.19 0.14 0.13 11 1 -0.09 -0.11 0.22 -0.01 -0.01 0.03 -0.07 -0.08 0.16 12 1 0.08 -0.16 0.04 0.01 -0.03 0.01 0.08 -0.21 0.07 13 1 0.34 -0.20 -0.26 0.04 -0.02 -0.03 0.20 -0.11 -0.13 14 8 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 15 1 0.04 0.14 -0.05 0.01 0.06 -0.02 0.04 0.14 -0.06 16 1 -0.06 0.34 -0.08 -0.01 -0.00 -0.01 0.50 -0.32 0.22 17 6 0.00 -0.00 0.01 0.05 -0.03 -0.07 -0.01 0.00 -0.00 18 6 0.01 0.02 0.00 -0.03 -0.06 -0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 20 6 0.01 -0.01 -0.02 -0.03 0.03 0.06 -0.00 0.00 0.00 21 6 0.01 0.01 0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.00 22 6 -0.02 -0.01 0.01 0.06 0.06 -0.03 0.00 0.00 0.00 23 1 0.08 0.04 -0.05 -0.41 -0.23 0.29 -0.02 -0.00 0.00 24 1 0.01 0.02 0.00 -0.13 -0.32 -0.08 0.00 0.01 0.00 25 1 -0.02 0.02 0.04 0.11 -0.13 -0.23 -0.00 0.00 -0.00 26 1 -0.02 -0.01 0.01 0.21 0.14 -0.14 -0.00 0.00 0.00 27 1 -0.02 -0.09 -0.03 0.16 0.46 0.17 -0.01 0.01 -0.00 28 8 -0.00 0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 29 1 -0.04 0.04 0.00 -0.21 0.20 0.03 0.06 -0.06 -0.01 30 1 0.36 -0.26 0.16 0.00 -0.15 0.03 -0.38 0.17 -0.18 61 62 63 A A A Frequencies -- 1393.4770 1422.5748 1487.0641 Red. masses -- 1.2645 1.5665 2.1143 Frc consts -- 1.4467 1.8678 2.7547 IR Inten -- 0.8030 70.6401 4.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 -0.10 -0.16 -0.01 -0.00 -0.03 -0.02 2 6 -0.07 -0.08 -0.04 -0.00 0.02 -0.01 -0.00 -0.02 0.02 3 6 0.01 0.03 -0.02 0.00 -0.00 -0.00 0.04 0.05 -0.10 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 0.03 5 6 0.02 -0.04 0.01 -0.00 0.01 0.00 -0.06 0.07 0.02 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.04 -0.08 7 6 -0.03 0.01 0.02 0.00 -0.00 -0.00 0.06 -0.08 -0.01 8 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.05 0.03 0.04 9 1 0.07 -0.13 0.05 -0.01 0.01 -0.01 0.00 -0.13 0.11 10 1 0.12 -0.08 -0.08 -0.02 0.02 0.01 -0.22 0.09 0.20 11 1 0.04 0.05 -0.09 -0.01 -0.01 0.02 -0.17 -0.19 0.40 12 1 -0.05 0.14 -0.05 0.00 -0.01 0.01 0.06 -0.25 0.14 13 1 -0.07 0.05 0.05 -0.00 -0.00 0.00 -0.11 0.01 0.13 14 8 -0.00 -0.02 0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 15 1 0.10 0.32 -0.13 0.03 0.13 -0.04 0.00 0.01 -0.00 16 1 0.36 0.73 0.13 -0.00 -0.03 -0.01 -0.09 0.20 -0.02 17 6 -0.00 0.00 -0.00 0.03 0.04 0.01 -0.04 0.05 0.09 18 6 0.00 -0.00 0.00 -0.00 0.03 0.02 0.05 0.03 -0.03 19 6 0.00 -0.00 -0.00 0.03 0.01 -0.03 -0.05 -0.07 0.01 20 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.04 0.07 21 6 -0.00 -0.00 0.00 -0.03 -0.04 0.01 0.05 0.06 -0.02 22 6 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.02 -0.06 -0.02 23 1 -0.03 -0.01 0.01 -0.01 -0.00 0.03 0.09 0.00 -0.10 24 1 -0.00 -0.01 -0.00 0.01 0.08 0.05 -0.04 -0.23 -0.12 25 1 0.00 -0.00 -0.01 -0.06 0.06 0.11 0.17 -0.18 -0.33 26 1 0.01 0.00 -0.00 -0.16 -0.12 0.11 0.19 0.07 -0.17 27 1 -0.00 0.01 -0.00 -0.07 -0.16 -0.03 -0.00 -0.13 -0.09 28 8 0.00 0.00 -0.01 0.06 0.01 -0.01 0.00 -0.00 -0.00 29 1 -0.03 0.03 0.00 -0.46 0.44 0.06 -0.02 0.02 0.00 30 1 -0.24 0.11 -0.11 0.16 0.61 0.09 0.07 0.17 0.01 64 65 66 A A A Frequencies -- 1488.1275 1529.4143 1531.7133 Red. masses -- 2.1049 2.1647 2.2205 Frc consts -- 2.7463 2.9833 3.0694 IR Inten -- 13.1987 8.4758 8.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.00 0.00 -0.00 0.03 0.03 -0.00 2 6 0.00 -0.03 0.02 -0.02 0.02 0.01 0.00 -0.00 0.00 3 6 0.03 0.04 -0.09 0.09 -0.10 -0.02 -0.01 0.01 0.00 4 6 0.02 -0.06 0.02 -0.08 0.01 0.09 0.01 -0.00 -0.01 5 6 -0.05 0.06 0.02 -0.03 0.13 -0.08 0.00 -0.01 0.01 6 6 0.03 0.04 -0.07 0.06 -0.08 -0.01 -0.01 0.01 0.00 7 6 0.05 -0.07 -0.01 -0.10 0.04 0.10 0.01 -0.00 -0.01 8 6 -0.05 0.03 0.04 -0.01 0.09 -0.07 0.00 -0.01 0.01 9 1 0.01 -0.11 0.09 0.20 -0.39 0.10 -0.02 0.03 -0.01 10 1 -0.18 0.08 0.18 0.34 -0.26 -0.21 -0.03 0.02 0.02 11 1 -0.15 -0.16 0.34 0.08 -0.10 -0.01 -0.00 0.01 -0.00 12 1 0.05 -0.21 0.12 0.20 -0.44 0.12 -0.02 0.04 -0.01 13 1 -0.10 0.01 0.11 0.32 -0.25 -0.18 -0.02 0.02 0.01 14 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 16 1 -0.10 0.19 -0.02 -0.04 0.03 -0.00 -0.00 -0.01 -0.00 17 6 0.04 -0.05 -0.10 -0.01 -0.01 0.00 -0.09 -0.11 0.02 18 6 -0.05 -0.04 0.04 -0.00 0.01 0.01 0.00 0.09 0.07 19 6 0.06 0.08 -0.01 0.01 0.00 -0.01 0.11 0.05 -0.10 20 6 0.04 -0.05 -0.08 -0.00 -0.01 -0.00 -0.06 -0.09 0.01 21 6 -0.06 -0.07 0.02 0.00 0.01 0.01 0.03 0.14 0.07 22 6 0.02 0.07 0.02 0.01 0.00 -0.01 0.08 0.00 -0.09 23 1 -0.11 -0.00 0.12 -0.03 -0.02 0.02 -0.32 -0.25 0.17 24 1 0.05 0.25 0.13 -0.01 -0.03 -0.01 -0.19 -0.45 -0.11 25 1 -0.19 0.20 0.38 -0.01 -0.01 0.00 -0.08 -0.10 0.02 26 1 -0.21 -0.08 0.19 -0.03 -0.02 0.02 -0.34 -0.26 0.22 27 1 0.00 0.15 0.11 -0.01 -0.03 -0.01 -0.18 -0.39 -0.08 28 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 29 1 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.05 -0.05 -0.01 30 1 -0.11 -0.22 -0.02 0.01 -0.00 0.00 0.02 -0.01 -0.01 67 68 69 A A A Frequencies -- 1620.8309 1622.0933 1639.9548 Red. masses -- 5.3069 5.3466 5.3899 Frc consts -- 8.2142 8.2886 8.5407 IR Inten -- 0.4359 0.6986 1.6297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.02 0.03 -0.01 -0.00 -0.00 2 6 -0.01 -0.02 0.03 0.00 -0.01 0.01 -0.02 0.02 0.00 3 6 0.11 0.12 -0.24 0.02 0.02 -0.05 0.13 -0.17 -0.01 4 6 -0.13 0.01 0.16 -0.03 0.00 0.03 -0.20 0.19 0.10 5 6 0.04 0.12 -0.15 0.01 0.02 -0.03 0.14 -0.24 0.03 6 6 -0.13 -0.13 0.29 -0.02 -0.02 0.05 -0.08 0.11 0.01 7 6 0.12 0.02 -0.18 0.02 0.00 -0.03 0.18 -0.18 -0.08 8 6 -0.01 -0.14 0.14 -0.00 -0.03 0.03 -0.14 0.26 -0.04 9 1 -0.17 0.25 0.01 -0.03 0.04 0.00 0.11 -0.36 0.19 10 1 -0.15 0.22 0.00 -0.03 0.04 0.00 -0.22 0.09 0.22 11 1 0.17 0.21 -0.41 0.03 0.04 -0.07 -0.09 0.11 0.03 12 1 0.16 -0.15 -0.07 0.03 -0.03 -0.01 -0.07 0.29 -0.16 13 1 0.20 -0.22 -0.07 0.04 -0.04 -0.01 0.30 -0.13 -0.26 14 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.11 0.19 -0.02 -0.04 0.04 -0.01 -0.02 -0.02 0.00 17 6 -0.02 0.02 0.04 0.12 -0.12 -0.24 0.01 0.02 0.00 18 6 0.00 -0.03 -0.03 -0.02 0.14 0.14 -0.02 -0.03 -0.01 19 6 -0.02 0.00 0.03 0.13 -0.02 -0.18 0.02 0.02 -0.01 20 6 0.03 -0.03 -0.05 -0.15 0.14 0.28 -0.01 -0.01 -0.00 21 6 -0.01 0.02 0.03 0.05 -0.12 -0.15 0.01 0.03 0.00 22 6 0.03 0.00 -0.03 -0.14 -0.01 0.16 -0.02 -0.02 0.01 23 1 -0.03 -0.04 0.01 0.21 0.22 -0.07 0.03 0.01 -0.03 24 1 -0.03 -0.03 0.01 0.15 0.14 -0.08 -0.01 -0.03 -0.02 25 1 -0.03 0.04 0.07 0.18 -0.22 -0.39 -0.01 -0.01 0.01 26 1 0.03 0.04 -0.00 -0.15 -0.22 0.02 -0.02 -0.01 0.02 27 1 0.03 0.05 -0.00 -0.17 -0.24 0.02 0.01 0.04 0.02 28 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.00 30 1 0.00 0.03 -0.00 -0.12 -0.18 -0.02 0.02 0.00 0.01 70 71 72 A A A Frequencies -- 1642.4759 2995.8743 3024.6376 Red. masses -- 5.4320 1.0825 1.0856 Frc consts -- 8.6340 5.7242 5.8515 IR Inten -- 1.3276 22.0634 57.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.00 0.03 0.00 -0.07 0.01 -0.00 -0.02 2 6 0.01 0.00 0.00 -0.01 0.00 0.02 0.03 -0.00 -0.07 3 6 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.01 -0.04 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 10 1 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.01 0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.03 -0.02 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 16 1 -0.02 -0.01 -0.00 0.11 0.00 -0.26 -0.35 -0.00 0.89 17 6 -0.13 -0.19 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.14 0.28 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.17 -0.18 0.08 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.07 0.11 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.13 -0.24 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.20 0.19 -0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 1 -0.30 -0.12 0.25 -0.00 0.00 0.00 0.00 -0.01 -0.01 24 1 0.06 0.29 0.15 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 0.10 0.11 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 0.22 0.07 -0.21 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.10 -0.38 -0.17 0.01 0.00 -0.01 0.00 0.00 -0.00 28 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 0.03 -0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 30 1 0.02 -0.03 -0.00 -0.36 0.02 0.89 -0.10 0.00 0.26 73 74 75 A A A Frequencies -- 3159.1969 3159.3833 3164.6764 Red. masses -- 1.0861 1.0856 1.0874 Frc consts -- 6.3868 6.3846 6.4166 IR Inten -- 4.4984 3.1861 1.1154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 5 6 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.03 -0.00 -0.04 6 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 7 6 -0.00 -0.03 0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 8 6 0.03 -0.00 -0.05 -0.00 0.00 0.00 -0.03 0.00 0.04 9 1 -0.41 0.02 0.52 0.01 -0.00 -0.02 0.33 -0.02 -0.42 10 1 0.00 0.38 -0.35 -0.00 -0.02 0.02 -0.00 -0.07 0.07 11 1 0.24 -0.30 -0.05 -0.01 0.01 0.00 0.24 -0.30 -0.05 12 1 -0.20 0.01 0.26 0.01 -0.00 -0.02 -0.39 0.02 0.50 13 1 0.00 0.11 -0.10 -0.00 -0.01 0.01 0.01 0.26 -0.23 14 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.03 0.00 0.03 0.00 0.00 -0.01 19 6 0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.03 0.03 -0.01 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.02 -0.00 0.03 -0.00 -0.00 0.01 22 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 -0.01 0.12 0.10 -0.00 0.03 0.02 24 1 0.01 0.00 -0.01 0.28 0.00 -0.33 0.06 0.00 -0.07 25 1 -0.01 -0.02 0.00 -0.30 -0.39 0.06 -0.03 -0.04 0.01 26 1 -0.00 0.02 0.01 -0.02 0.41 0.34 0.00 -0.02 -0.02 27 1 0.02 0.00 -0.02 0.32 0.01 -0.39 -0.06 -0.00 0.07 28 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3165.2415 3173.3180 3173.8326 Red. masses -- 1.0878 1.0906 1.0913 Frc consts -- 6.4213 6.4705 6.4767 IR Inten -- 2.1446 17.5211 27.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.00 0.00 -0.00 5 6 -0.00 0.00 0.01 0.02 0.00 -0.02 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.03 -0.04 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.01 0.02 -0.00 -0.03 -0.00 0.00 0.00 9 1 -0.05 0.00 0.06 -0.25 0.02 0.32 0.01 -0.00 -0.01 10 1 0.00 0.02 -0.02 0.00 -0.35 0.32 -0.00 0.01 -0.01 11 1 -0.03 0.04 0.01 -0.32 0.41 0.06 0.01 -0.01 -0.00 12 1 0.06 -0.00 -0.07 -0.21 0.01 0.27 0.00 -0.00 -0.00 13 1 -0.00 -0.04 0.03 0.01 0.34 -0.31 -0.00 -0.01 0.01 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.03 0.00 -0.04 -0.00 -0.00 0.00 -0.03 -0.00 0.03 19 6 -0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.03 0.02 20 6 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.00 21 6 -0.03 -0.00 0.04 -0.00 0.00 0.00 -0.02 0.00 0.03 22 6 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 23 1 -0.01 0.19 0.16 -0.00 0.01 0.01 -0.02 0.26 0.21 24 1 0.39 0.00 -0.46 0.01 0.00 -0.01 0.28 0.00 -0.33 25 1 -0.19 -0.24 0.04 0.01 0.01 -0.00 0.31 0.40 -0.06 26 1 0.01 -0.20 -0.17 0.00 -0.01 -0.01 0.02 -0.34 -0.28 27 1 -0.40 -0.01 0.48 0.01 0.00 -0.01 0.31 0.01 -0.37 28 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 79 80 81 A A A Frequencies -- 3181.1862 3182.9681 3188.3582 Red. masses -- 1.0933 1.0936 1.0974 Frc consts -- 6.5190 6.5279 6.5725 IR Inten -- 28.5047 28.1222 14.5021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.05 0.04 0.00 0.00 -0.00 -0.00 0.03 -0.02 5 6 -0.02 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.00 -0.04 6 6 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.03 -0.04 -0.01 7 6 -0.00 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.03 0.03 8 6 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 9 1 0.15 -0.01 -0.19 -0.01 0.00 0.01 0.11 -0.01 -0.14 10 1 0.00 0.39 -0.36 -0.00 -0.01 0.01 0.00 0.33 -0.31 11 1 -0.17 0.21 0.04 0.00 -0.01 -0.00 -0.36 0.45 0.07 12 1 0.20 -0.01 -0.25 -0.00 0.00 0.00 -0.31 0.02 0.39 13 1 0.01 0.51 -0.46 -0.00 -0.01 0.01 -0.01 -0.31 0.27 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.02 0.00 -0.02 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.00 -0.00 -0.00 23 1 -0.00 0.01 0.01 -0.04 0.49 0.39 -0.00 0.02 0.02 24 1 -0.00 -0.00 0.00 -0.06 -0.00 0.07 -0.01 -0.00 0.01 25 1 0.00 0.01 -0.00 0.26 0.33 -0.06 -0.01 -0.01 0.00 26 1 -0.00 0.01 0.01 -0.03 0.44 0.36 0.00 -0.01 -0.01 27 1 0.00 -0.00 -0.00 -0.19 -0.01 0.22 0.00 0.00 -0.00 28 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3188.9244 3756.9400 3820.0783 Red. masses -- 1.0964 1.0652 1.0667 Frc consts -- 6.5693 8.8584 9.1717 IR Inten -- 10.1456 107.7353 71.9792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.04 15 1 0.00 0.00 -0.00 0.01 0.00 0.01 0.68 0.15 0.71 16 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.03 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.04 0.49 0.39 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.32 -0.00 0.37 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.28 -0.36 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.02 -0.27 -0.23 -0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.10 0.00 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 8 -0.00 0.00 0.00 -0.04 -0.05 -0.01 0.00 0.00 0.00 29 1 -0.00 0.00 -0.00 0.65 0.75 0.11 -0.01 -0.01 -0.00 30 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 214.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2454.311725 4222.205014 5684.112837 X 0.999946 0.005235 -0.008939 Y -0.005193 0.999976 0.004656 Z 0.008963 -0.004609 0.999949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03529 0.02051 0.01524 Rotational constants (GHZ): 0.73533 0.42744 0.31751 Zero-point vibrational energy 646704.2 (Joules/Mol) 154.56601 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.76 54.06 61.22 122.22 160.25 (Kelvin) 279.69 315.86 337.83 378.39 421.07 465.78 505.53 575.19 597.62 597.95 643.27 744.88 759.37 821.37 905.29 913.23 916.69 951.17 1024.68 1026.29 1105.84 1123.81 1208.98 1231.04 1234.76 1239.28 1333.79 1343.96 1419.06 1420.88 1438.40 1446.77 1450.00 1465.00 1466.52 1471.29 1502.50 1509.64 1517.75 1582.55 1591.15 1696.37 1697.69 1724.83 1726.20 1735.21 1744.17 1747.27 1811.40 1865.38 1917.38 1924.78 1943.80 1959.50 1990.15 2004.90 2046.77 2139.55 2141.08 2200.49 2203.79 2332.01 2333.83 2359.53 2363.16 4310.39 4351.78 4545.38 4545.65 4553.26 4554.08 4565.70 4566.44 4577.02 4579.58 4587.34 4588.15 5405.40 5496.24 Zero-point correction= 0.246317 (Hartree/Particle) Thermal correction to Energy= 0.260188 Thermal correction to Enthalpy= 0.261132 Thermal correction to Gibbs Free Energy= 0.204231 Sum of electronic and zero-point Energies= -692.331191 Sum of electronic and thermal Energies= -692.317320 Sum of electronic and thermal Enthalpies= -692.316376 Sum of electronic and thermal Free Energies= -692.373277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 163.270 54.626 119.759 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 32.443 Vibrational 161.493 48.664 45.328 Vibration 1 0.594 1.984 5.802 Vibration 2 0.594 1.982 5.383 Vibration 3 0.595 1.980 5.137 Vibration 4 0.601 1.960 3.773 Vibration 5 0.607 1.940 3.245 Vibration 6 0.635 1.848 2.186 Vibration 7 0.647 1.811 1.963 Vibration 8 0.655 1.788 1.842 Vibration 9 0.670 1.741 1.642 Vibration 10 0.688 1.687 1.459 Vibration 11 0.708 1.628 1.291 Vibration 12 0.728 1.572 1.160 Vibration 13 0.766 1.471 0.963 Vibration 14 0.779 1.437 0.908 Vibration 15 0.779 1.436 0.907 Vibration 16 0.806 1.367 0.805 Vibration 17 0.873 1.211 0.615 Vibration 18 0.883 1.189 0.592 Vibration 19 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.114958D-93 -93.939459 -216.303599 Total V=0 0.228150D+20 19.358221 44.573950 Vib (Bot) 0.339822-108 -108.468748 -249.758522 Vib (Bot) 1 0.680784D+01 0.833009 1.918074 Vib (Bot) 2 0.550770D+01 0.740971 1.706148 Vib (Bot) 3 0.486173D+01 0.686791 1.581394 Vib (Bot) 4 0.242246D+01 0.384256 0.884782 Vib (Bot) 5 0.183832D+01 0.264421 0.608852 Vib (Bot) 6 0.102789D+01 0.011947 0.027510 Vib (Bot) 7 0.901196D+00 -0.045181 -0.104033 Vib (Bot) 8 0.837034D+00 -0.077257 -0.177891 Vib (Bot) 9 0.737457D+00 -0.132263 -0.304548 Vib (Bot) 10 0.652490D+00 -0.185426 -0.426959 Vib (Bot) 11 0.579363D+00 -0.237049 -0.545826 Vib (Bot) 12 0.524631D+00 -0.280146 -0.645061 Vib (Bot) 13 0.445908D+00 -0.350755 -0.807643 Vib (Bot) 14 0.424228D+00 -0.372401 -0.857484 Vib (Bot) 15 0.423915D+00 -0.372721 -0.858223 Vib (Bot) 16 0.384457D+00 -0.415152 -0.955923 Vib (Bot) 17 0.312431D+00 -0.505246 -1.163371 Vib (Bot) 18 0.303642D+00 -0.517637 -1.191904 Vib (Bot) 19 0.269360D+00 -0.569667 -1.311706 Vib (V=0) 0.674423D+05 4.828932 11.119027 Vib (V=0) 1 0.732617D+01 0.864877 1.991453 Vib (V=0) 2 0.603035D+01 0.780343 1.796806 Vib (V=0) 3 0.538737D+01 0.731377 1.684058 Vib (V=0) 4 0.297352D+01 0.473271 1.089746 Vib (V=0) 5 0.240510D+01 0.381134 0.877593 Vib (V=0) 6 0.164305D+01 0.215650 0.496554 Vib (V=0) 7 0.153061D+01 0.184864 0.425665 Vib (V=0) 8 0.147500D+01 0.168792 0.388658 Vib (V=0) 9 0.139098D+01 0.143320 0.330007 Vib (V=0) 10 0.132204D+01 0.121243 0.279173 Vib (V=0) 11 0.126529D+01 0.102188 0.235298 Vib (V=0) 12 0.122473D+01 0.088041 0.202722 Vib (V=0) 13 0.116995D+01 0.068168 0.156962 Vib (V=0) 14 0.115572D+01 0.062853 0.144724 Vib (V=0) 15 0.115552D+01 0.062777 0.144549 Vib (V=0) 16 0.113072D+01 0.053355 0.122854 Vib (V=0) 17 0.108959D+01 0.037262 0.085799 Vib (V=0) 18 0.108498D+01 0.035421 0.081559 Vib (V=0) 19 0.106794D+01 0.028546 0.065731 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090377 18.628781 Rotational 0.274733D+07 6.438911 14.826142 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005594 0.000003377 0.000005757 2 6 -0.000014154 0.000008650 -0.000000219 3 6 0.000005390 -0.000000008 0.000001725 4 6 -0.000003797 -0.000001629 -0.000000812 5 6 0.000002813 -0.000001720 0.000002465 6 6 -0.000000464 0.000003254 -0.000000347 7 6 -0.000003044 -0.000002517 -0.000001183 8 6 0.000001261 -0.000001323 0.000000818 9 1 -0.000000425 -0.000000465 -0.000000495 10 1 0.000000307 -0.000000326 0.000000191 11 1 -0.000000357 -0.000001518 0.000000763 12 1 -0.000000711 -0.000000441 0.000000902 13 1 -0.000000341 -0.000000193 0.000000937 14 8 0.000007306 -0.000009283 -0.000002985 15 1 -0.000000188 0.000000154 -0.000000110 16 1 0.000001080 -0.000001427 -0.000000078 17 6 0.000002336 0.000000344 -0.000001412 18 6 -0.000001575 0.000002355 0.000001611 19 6 0.000000343 -0.000001146 -0.000001069 20 6 0.000001769 0.000002070 -0.000000495 21 6 -0.000001095 0.000001839 0.000000118 22 6 -0.000000152 -0.000002901 -0.000002036 23 1 -0.000000011 0.000001488 -0.000000192 24 1 0.000000797 0.000000451 -0.000001370 25 1 0.000000368 0.000000882 -0.000000853 26 1 0.000000372 0.000000893 -0.000000066 27 1 0.000000348 0.000000330 0.000000192 28 8 -0.000002992 -0.000002395 -0.000003824 29 1 -0.000001138 0.000001516 0.000002399 30 1 0.000000361 -0.000000309 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014154 RMS 0.000002789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011544 RMS 0.000001242 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00200 0.00217 0.00293 0.00417 0.00887 Eigenvalues --- 0.01607 0.01644 0.01700 0.01702 0.01734 Eigenvalues --- 0.01742 0.02049 0.02063 0.02329 0.02339 Eigenvalues --- 0.02462 0.02468 0.02671 0.02672 0.02860 Eigenvalues --- 0.02863 0.02907 0.02910 0.04600 0.05351 Eigenvalues --- 0.05949 0.06642 0.07367 0.07437 0.10825 Eigenvalues --- 0.10839 0.11366 0.11393 0.11857 0.11884 Eigenvalues --- 0.12357 0.12361 0.12728 0.12747 0.14919 Eigenvalues --- 0.15356 0.16876 0.17857 0.18309 0.18949 Eigenvalues --- 0.19151 0.19310 0.19437 0.19580 0.19587 Eigenvalues --- 0.19624 0.20731 0.21273 0.27685 0.27849 Eigenvalues --- 0.28066 0.29212 0.30062 0.31389 0.31941 Eigenvalues --- 0.35225 0.35255 0.35330 0.35417 0.35524 Eigenvalues --- 0.35553 0.35603 0.35719 0.35720 0.35854 Eigenvalues --- 0.35902 0.36586 0.40655 0.40726 0.40899 Eigenvalues --- 0.41101 0.45700 0.45797 0.45820 0.45884 Eigenvalues --- 0.50151 0.50239 0.51083 0.52487 Angle between quadratic step and forces= 72.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92129 -0.00000 0.00000 -0.00001 -0.00001 2.92128 R2 2.85607 0.00000 0.00000 0.00000 0.00000 2.85608 R3 2.69815 0.00000 0.00000 0.00002 0.00002 2.69817 R4 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07304 R5 2.85890 0.00000 0.00000 0.00002 0.00002 2.85892 R6 2.71947 -0.00001 0.00000 -0.00005 -0.00005 2.71942 R7 2.06951 0.00000 0.00000 0.00000 0.00000 2.06952 R8 2.64094 -0.00000 0.00000 -0.00001 -0.00001 2.64093 R9 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R10 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R11 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R12 2.63236 -0.00000 0.00000 -0.00001 -0.00001 2.63235 R13 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R14 2.62872 0.00000 0.00000 0.00001 0.00001 2.62873 R15 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R16 2.63062 -0.00000 0.00000 -0.00001 -0.00001 2.63061 R17 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R18 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R19 1.82263 -0.00000 0.00000 -0.00000 -0.00000 1.82263 R20 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63476 R21 2.63922 0.00000 0.00000 0.00001 0.00001 2.63922 R22 2.63063 0.00000 0.00000 0.00000 0.00000 2.63063 R23 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R24 2.62868 -0.00000 0.00000 -0.00000 -0.00000 2.62868 R25 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R26 2.63195 0.00000 0.00000 0.00000 0.00000 2.63196 R27 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R28 2.62797 -0.00000 0.00000 -0.00000 -0.00000 2.62797 R29 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R30 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R31 1.82947 0.00000 0.00000 0.00001 0.00001 1.82947 A1 1.97157 0.00000 0.00000 0.00001 0.00001 1.97158 A2 1.90397 -0.00000 0.00000 -0.00001 -0.00001 1.90396 A3 1.87388 0.00000 0.00000 0.00001 0.00001 1.87389 A4 1.90041 -0.00000 0.00000 -0.00001 -0.00001 1.90040 A5 1.90191 -0.00000 0.00000 -0.00000 -0.00000 1.90191 A6 1.91147 0.00000 0.00000 -0.00000 -0.00000 1.91147 A7 1.98709 -0.00000 0.00000 -0.00002 -0.00002 1.98707 A8 1.82030 -0.00000 0.00000 0.00000 0.00000 1.82031 A9 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A10 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A11 1.90957 -0.00000 0.00000 -0.00001 -0.00001 1.90955 A12 1.90845 0.00000 0.00000 0.00003 0.00003 1.90848 A13 2.10773 -0.00000 0.00000 -0.00001 -0.00001 2.10772 A14 2.10105 0.00000 0.00000 0.00001 0.00001 2.10105 A15 2.07440 0.00000 0.00000 0.00001 0.00001 2.07441 A16 2.10366 -0.00000 0.00000 -0.00000 -0.00000 2.10366 A17 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A18 2.09204 0.00000 0.00000 -0.00000 -0.00000 2.09204 A19 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A20 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A21 2.09480 0.00000 0.00000 0.00001 0.00001 2.09480 A22 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A23 2.09717 0.00000 0.00000 0.00001 0.00001 2.09718 A24 2.09770 -0.00000 0.00000 -0.00001 -0.00001 2.09769 A25 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A26 2.09688 -0.00000 0.00000 -0.00001 -0.00001 2.09687 A27 2.09115 0.00000 0.00000 0.00001 0.00001 2.09116 A28 2.10693 -0.00000 0.00000 -0.00001 -0.00001 2.10693 A29 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A30 2.08916 0.00000 0.00000 0.00001 0.00001 2.08916 A31 1.90042 0.00000 0.00000 0.00002 0.00002 1.90044 A32 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A33 2.10560 -0.00000 0.00000 -0.00000 -0.00000 2.10559 A34 2.07473 0.00000 0.00000 0.00000 0.00000 2.07474 A35 2.10692 -0.00000 0.00000 -0.00000 -0.00000 2.10692 A36 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A37 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A38 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A39 2.09085 0.00000 0.00000 -0.00000 -0.00000 2.09085 A40 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A41 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A42 2.09793 -0.00000 0.00000 0.00000 0.00000 2.09793 A43 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A44 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A45 2.09479 -0.00000 0.00000 -0.00000 -0.00000 2.09479 A46 2.09033 0.00000 0.00000 0.00001 0.00001 2.09033 A47 2.10365 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A48 2.08590 -0.00000 0.00000 -0.00001 -0.00001 2.08589 A49 2.09350 0.00000 0.00000 0.00002 0.00002 2.09351 A50 1.85352 -0.00000 0.00000 -0.00001 -0.00001 1.85351 D1 1.11986 0.00000 0.00000 0.00002 0.00002 1.11987 D2 -3.02782 -0.00000 0.00000 0.00001 0.00001 -3.02781 D3 -1.00105 0.00000 0.00000 0.00005 0.00005 -1.00100 D4 -3.04729 -0.00000 0.00000 0.00000 0.00000 -3.04729 D5 -0.91178 -0.00000 0.00000 0.00000 0.00000 -0.91178 D6 1.11499 0.00000 0.00000 0.00003 0.00003 1.11503 D7 -0.97735 0.00000 0.00000 0.00001 0.00001 -0.97735 D8 1.15816 -0.00000 0.00000 0.00000 0.00000 1.15816 D9 -3.09826 0.00000 0.00000 0.00003 0.00003 -3.09822 D10 -1.79949 -0.00000 0.00000 0.00009 0.00009 -1.79941 D11 1.33521 -0.00000 0.00000 0.00008 0.00008 1.33530 D12 2.36564 0.00000 0.00000 0.00010 0.00010 2.36574 D13 -0.78284 0.00000 0.00000 0.00010 0.00010 -0.78274 D14 0.28159 0.00000 0.00000 0.00011 0.00011 0.28169 D15 -2.86689 0.00000 0.00000 0.00010 0.00010 -2.86679 D16 0.72917 -0.00000 0.00000 -0.00003 -0.00003 0.72915 D17 2.88799 -0.00000 0.00000 -0.00003 -0.00003 2.88796 D18 -1.31711 -0.00000 0.00000 -0.00004 -0.00004 -1.31715 D19 1.27270 -0.00000 0.00000 0.00002 0.00002 1.27272 D20 -1.86644 -0.00000 0.00000 0.00002 0.00002 -1.86642 D21 -0.78708 0.00000 0.00000 0.00003 0.00003 -0.78705 D22 2.35697 0.00000 0.00000 0.00002 0.00002 2.35699 D23 -2.90601 -0.00000 0.00000 0.00000 0.00000 -2.90601 D24 0.23804 -0.00000 0.00000 -0.00000 -0.00000 0.23804 D25 2.97150 0.00000 0.00000 0.00012 0.00012 2.97162 D26 -1.15499 -0.00000 0.00000 0.00010 0.00010 -1.15489 D27 0.96458 0.00000 0.00000 0.00010 0.00010 0.96468 D28 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D29 0.02316 0.00000 0.00000 -0.00000 -0.00000 0.02316 D30 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D31 -3.12085 0.00000 0.00000 0.00000 0.00000 -3.12085 D32 3.13024 0.00000 0.00000 0.00001 0.00001 3.13025 D33 -0.00945 -0.00000 0.00000 0.00000 0.00000 -0.00944 D34 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D35 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D36 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D37 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D38 3.12723 -0.00000 0.00000 -0.00000 -0.00000 3.12723 D39 -0.01255 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D40 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D41 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D42 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D43 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D44 0.00162 0.00000 0.00000 0.00000 0.00000 0.00163 D45 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D46 3.13775 -0.00000 0.00000 0.00000 0.00000 3.13775 D47 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D48 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D49 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D50 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D51 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D52 3.12410 0.00000 0.00000 -0.00000 -0.00000 3.12410 D53 -0.01899 0.00000 0.00000 -0.00000 -0.00000 -0.01899 D54 -0.01073 -0.00000 0.00000 0.00000 0.00000 -0.01073 D55 3.12937 -0.00000 0.00000 -0.00000 -0.00000 3.12937 D56 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D57 0.03202 -0.00000 0.00000 0.00000 0.00000 0.03203 D58 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D59 -3.11634 -0.00000 0.00000 0.00000 0.00000 -3.11634 D60 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D61 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D62 -3.13363 -0.00000 0.00000 -0.00000 -0.00000 -3.13363 D63 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D64 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D65 3.13590 0.00000 0.00000 -0.00000 -0.00000 3.13590 D66 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D67 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D68 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00517 D69 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13236 D70 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D71 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D72 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D73 3.12415 0.00000 0.00000 -0.00000 -0.00000 3.12415 D74 -3.13675 -0.00000 0.00000 0.00000 0.00000 -3.13675 D75 -0.01339 0.00000 0.00000 0.00000 0.00000 -0.01339 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-7.727378D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4278 -DE/DX = 0.0 ! ! R4 R(1,30) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5129 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4391 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R12 R(5,6) 1.393 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3911 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9645 -DE/DX = 0.0 ! ! R20 R(17,18) 1.3943 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3966 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3921 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0841 -DE/DX = 0.0 ! ! R24 R(19,20) 1.391 -DE/DX = 0.0 ! ! R25 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0836 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3907 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0838 -DE/DX = 0.0 ! ! R30 R(22,23) 1.083 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.9626 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.0894 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.3653 -DE/DX = 0.0 ! ! A4 A(17,1,28) 108.8856 -DE/DX = 0.0 ! ! A5 A(17,1,30) 108.9714 -DE/DX = 0.0 ! ! A6 A(28,1,30) 109.5191 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.852 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.2957 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.724 -DE/DX = 0.0 ! ! A10 A(3,2,14) 111.9909 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.4102 -DE/DX = 0.0 ! ! A12 A(14,2,16) 109.3463 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7641 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.3812 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.8545 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5307 -DE/DX = 0.0 ! ! A17 A(3,4,13) 119.5992 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.8651 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2006 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.7764 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.0229 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6512 -DE/DX = 0.0 ! ! A23 A(5,6,11) 120.1589 -DE/DX = 0.0 ! ! A24 A(7,6,11) 120.1891 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0425 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.1426 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.8142 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.7185 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5817 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.6998 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.8858 -DE/DX = 0.0 ! ! A32 A(1,17,18) 120.4835 -DE/DX = 0.0 ! ! A33 A(1,17,22) 120.6419 -DE/DX = 0.0 ! ! A34 A(18,17,22) 118.8734 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.7175 -DE/DX = 0.0 ! ! A36 A(17,18,27) 119.5963 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.6861 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.0538 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.7971 -DE/DX = 0.0 ! ! A40 A(20,19,26) 120.1478 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.6124 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2024 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.1839 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.21 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.0226 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.767 -DE/DX = 0.0 ! ! A47 A(17,22,21) 120.5301 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.5132 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.9485 -DE/DX = 0.0 ! ! A50 A(1,28,29) 106.1987 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 64.163 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) -173.4812 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) -57.3558 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -174.5969 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) -52.2411 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 63.8843 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) -55.9982 -DE/DX = 0.0 ! ! D8 D(30,1,2,14) 66.3575 -DE/DX = 0.0 ! ! D9 D(30,1,2,16) -177.517 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -103.1034 -DE/DX = 0.0 ! ! D11 D(2,1,17,22) 76.5021 -DE/DX = 0.0 ! ! D12 D(28,1,17,18) 135.5411 -DE/DX = 0.0 ! ! D13 D(28,1,17,22) -44.8533 -DE/DX = 0.0 ! ! D14 D(30,1,17,18) 16.1337 -DE/DX = 0.0 ! ! D15 D(30,1,17,22) -164.2608 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) 41.7786 -DE/DX = 0.0 ! ! D17 D(17,1,28,29) 165.4695 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) -75.4647 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 72.9201 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -106.9391 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -45.0962 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 135.0446 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -166.502 -DE/DX = 0.0 ! ! D24 D(16,2,3,8) 13.6388 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) 170.2544 -DE/DX = 0.0 ! ! D26 D(3,2,14,15) -66.1762 -DE/DX = 0.0 ! ! D27 D(16,2,14,15) 55.2664 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -179.4877 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 1.3271 -DE/DX = 0.0 ! ! D30 D(8,3,4,5) 0.3736 -DE/DX = 0.0 ! ! D31 D(8,3,4,13) -178.8116 -DE/DX = 0.0 ! ! D32 D(2,3,8,7) 179.3497 -DE/DX = 0.0 ! ! D33 D(2,3,8,9) -0.5413 -DE/DX = 0.0 ! ! D34 D(4,3,8,7) -0.5121 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 179.5968 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -0.0057 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -179.9021 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 179.1773 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) -0.7191 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -0.2302 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) -179.9171 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 179.666 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) -0.021 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) 0.0931 -DE/DX = 0.0 ! ! D45 D(5,6,7,10) -179.6159 -DE/DX = 0.0 ! ! D46 D(11,6,7,8) 179.7799 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 0.0709 -DE/DX = 0.0 ! ! D48 D(6,7,8,3) 0.2823 -DE/DX = 0.0 ! ! D49 D(6,7,8,9) -179.8267 -DE/DX = 0.0 ! ! D50 D(10,7,8,3) 179.9923 -DE/DX = 0.0 ! ! D51 D(10,7,8,9) -0.1167 -DE/DX = 0.0 ! ! D52 D(1,17,18,19) 178.9979 -DE/DX = 0.0 ! ! D53 D(1,17,18,27) -1.0878 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) -0.6146 -DE/DX = 0.0 ! ! D55 D(22,17,18,27) 179.2997 -DE/DX = 0.0 ! ! D56 D(1,17,22,21) -179.2054 -DE/DX = 0.0 ! ! D57 D(1,17,22,23) 1.8349 -DE/DX = 0.0 ! ! D58 D(18,17,22,21) 0.4064 -DE/DX = 0.0 ! ! D59 D(18,17,22,23) -178.5533 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.3706 -DE/DX = 0.0 ! ! D61 D(17,18,19,26) 179.9518 -DE/DX = 0.0 ! ! D62 D(27,18,19,20) -179.5436 -DE/DX = 0.0 ! ! D63 D(27,18,19,26) 0.0375 -DE/DX = 0.0 ! ! D64 D(18,19,20,21) 0.0899 -DE/DX = 0.0 ! ! D65 D(18,19,20,25) 179.6739 -DE/DX = 0.0 ! ! D66 D(26,19,20,21) -179.4898 -DE/DX = 0.0 ! ! D67 D(26,19,20,25) 0.0943 -DE/DX = 0.0 ! ! D68 D(19,20,21,22) -0.2961 -DE/DX = 0.0 ! ! D69 D(19,20,21,24) 179.4713 -DE/DX = 0.0 ! ! D70 D(25,20,21,22) -179.8802 -DE/DX = 0.0 ! ! D71 D(25,20,21,24) -0.1128 -DE/DX = 0.0 ! ! D72 D(20,21,22,17) 0.0455 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) 179.0007 -DE/DX = 0.0 ! ! D74 D(24,21,22,17) -179.7225 -DE/DX = 0.0 ! ! D75 D(24,21,22,23) -0.7673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129083D+01 0.328096D+01 0.109441D+02 x 0.531542D+00 0.135105D+01 0.450660D+01 y -0.203141D+00 -0.516334D+00 -0.172230D+01 z 0.115864D+01 0.294496D+01 0.982332D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.208534D+03 0.309016D+02 0.343827D+02 aniso 0.638613D+02 0.946326D+01 0.105293D+02 xx 0.226871D+03 0.336187D+02 0.374059D+02 yx 0.378561D+00 0.560970D-01 0.624163D-01 yy 0.224286D+03 0.332357D+02 0.369797D+02 zx 0.120923D+02 0.179189D+01 0.199375D+01 zy 0.184370D+02 0.273208D+01 0.303985D+01 zz 0.174447D+03 0.258504D+02 0.287624D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.27808950 -0.01414227 0.09396327 6 -1.09688567 0.19581780 2.66286987 6 0.66034457 0.56088593 4.88821507 6 1.88113910 2.86956349 5.28091948 6 3.50980123 3.18871531 7.31787175 6 3.94117823 1.20364912 8.99200566 6 2.72671391 -1.09795442 8.62069650 6 1.09277888 -1.41123645 6.58298292 1 0.14747436 -3.20824356 6.30654123 1 3.04221016 -2.64848335 9.92039873 1 5.20868030 1.45455898 10.58041490 1 4.44201869 4.98988505 7.60218308 1 1.53355641 4.42801621 3.99967758 8 -2.79139931 2.29932866 2.34760012 1 -3.92209055 2.36522046 3.77560342 1 -2.19692725 -1.53632236 2.93210481 6 1.95708154 -2.31754612 -0.08620104 6 4.57021062 -2.08947461 0.16184422 6 6.12203889 -4.20992830 0.03656859 6 5.07253849 -6.58812237 -0.35421778 6 2.46555161 -6.83115511 -0.62203289 6 0.91911539 -4.71058927 -0.48799110 1 -1.10401705 -4.90467672 -0.72784600 1 1.63596495 -8.67596022 -0.94313721 1 6.27710908 -8.24053723 -0.46245554 1 8.14961837 -3.99998186 0.23150498 1 5.40136461 -0.23964286 0.45279556 8 -1.55559409 -0.11324794 -1.88284512 1 -2.83788279 1.11835048 -1.45173775 1 1.44209319 1.68713801 -0.12566384 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129083D+01 0.328096D+01 0.109441D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129083D+01 0.328096D+01 0.109441D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.208534D+03 0.309016D+02 0.343827D+02 aniso 0.638613D+02 0.946326D+01 0.105293D+02 xx 0.208414D+03 0.308838D+02 0.343629D+02 yx -0.218020D+01 -0.323073D+00 -0.359467D+00 yy 0.228937D+03 0.339250D+02 0.377466D+02 zx 0.289349D+02 0.428771D+01 0.477072D+01 zy 0.101787D+02 0.150833D+01 0.167824D+01 zz 0.188252D+03 0.278960D+02 0.310385D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\25-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H14O2 R,R-hydrobenzoin (PCM=chloroform)\\0,1\C,0.15 42283898,-0.0101856456,-0.0171441685\C,0.0552162419,-0.1393114325,1.52 01470913\C,1.3935237552,-0.1022135938,2.2246413875\C,2.1091077802,1.09 2899132,2.3374131201\C,3.3435776809,1.1193818,2.9766157369\C,3.8803854 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MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 11 hours 46 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 58 minutes 54.4 seconds. File lengths (MBytes): RWF= 733 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 25 14:31:57 2021.