Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/630960/Gau-28838.inp" -scrdir="/scratch/webmo-13362/630960/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28839. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 21-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=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 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=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; -------------------------------- C14H12O2 benzoin D (PCM=ethanol) -------------------------------- 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.55244 B2 1.49681 B3 1.40404 B4 1.39447 B5 1.39609 B6 1.39832 B7 1.40499 B8 1.0851 B9 1.08667 B10 1.08695 B11 1.08662 B12 1.08386 B13 1.21866 B14 1.51122 B15 1.39829 B16 1.39627 B17 1.39499 B18 1.39771 B19 1.4017 B20 1.08561 B21 1.08681 B22 1.08682 B23 1.08676 B24 1.08816 B25 1.43479 B26 0.97106 B27 1.10332 A1 118.33432 A2 123.2545 A3 120.17611 A4 120.19019 A5 119.9828 A6 119.18978 A7 118.27061 A8 119.9602 A9 120.02217 A10 119.73948 A11 119.85944 A12 120.42132 A13 113.23049 A14 120.49941 A15 120.62316 A16 119.92251 A17 119.79824 A18 119.11339 A19 119.22036 A20 119.78019 A21 120.09312 A22 120.20757 A23 119.58374 A24 105.35276 A25 106.74879 A26 107.07664 D1 4.99589 D2 -178.46157 D3 0.05149 D4 -0.29203 D5 0.25577 D6 179.93033 D7 -179.83594 D8 -179.96794 D9 -179.66441 D10 177.84881 D11 -178.16308 D12 172.56098 D13 -108.46941 D14 -179.32352 D15 0.31266 D16 -0.12665 D17 -0.23168 D18 -179.98597 D19 179.8711 D20 179.94795 D21 -179.74021 D22 179.72207 D23 -64.33159 D24 -169.12831 D25 52.82345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 estimate D2E/DX2 ! ! R2 R(1,15) 1.5112 estimate D2E/DX2 ! ! R3 R(1,26) 1.4348 estimate D2E/DX2 ! ! R4 R(1,28) 1.1033 estimate D2E/DX2 ! ! R5 R(2,3) 1.4968 estimate D2E/DX2 ! ! R6 R(2,14) 1.2187 estimate D2E/DX2 ! ! R7 R(3,4) 1.404 estimate D2E/DX2 ! ! R8 R(3,8) 1.405 estimate D2E/DX2 ! ! R9 R(4,5) 1.3945 estimate D2E/DX2 ! ! R10 R(4,13) 1.0839 estimate D2E/DX2 ! ! R11 R(5,6) 1.3961 estimate D2E/DX2 ! ! R12 R(5,12) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.3983 estimate D2E/DX2 ! ! R14 R(6,11) 1.087 estimate D2E/DX2 ! ! R15 R(7,8) 1.3909 estimate D2E/DX2 ! ! R16 R(7,10) 1.0867 estimate D2E/DX2 ! ! R17 R(8,9) 1.0851 estimate D2E/DX2 ! ! R18 R(15,16) 1.3983 estimate D2E/DX2 ! ! R19 R(15,20) 1.4017 estimate D2E/DX2 ! ! R20 R(16,17) 1.3963 estimate D2E/DX2 ! ! R21 R(16,25) 1.0882 estimate D2E/DX2 ! ! R22 R(17,18) 1.395 estimate D2E/DX2 ! ! R23 R(17,24) 1.0868 estimate D2E/DX2 ! ! R24 R(18,19) 1.3977 estimate D2E/DX2 ! ! R25 R(18,23) 1.0868 estimate D2E/DX2 ! ! R26 R(19,20) 1.3933 estimate D2E/DX2 ! ! R27 R(19,22) 1.0868 estimate D2E/DX2 ! ! R28 R(20,21) 1.0856 estimate D2E/DX2 ! ! R29 R(26,27) 0.9711 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.2305 estimate D2E/DX2 ! ! A2 A(2,1,26) 105.3528 estimate D2E/DX2 ! ! A3 A(2,1,28) 107.0766 estimate D2E/DX2 ! ! A4 A(15,1,26) 112.308 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.6564 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.0574 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3343 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.4213 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.2182 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2545 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.5439 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1898 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1761 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.9278 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.8594 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1902 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7395 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0697 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9828 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9948 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0222 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9446 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0951 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9602 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5153 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.2706 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.2136 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.4994 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.3809 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.1134 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.6232 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.5837 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.7931 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.9225 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8688 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.2076 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7982 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1086 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.0931 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.1919 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.027 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7802 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.3499 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.2204 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.4297 estimate D2E/DX2 ! ! A46 A(1,26,27) 106.7488 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 172.561 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -5.6021 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -64.3316 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 117.5053 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 52.8234 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -125.3396 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -108.4694 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 72.4503 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 132.3516 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -46.7286 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 10.36 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -168.7202 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -169.1283 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -45.4337 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 75.7576 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 4.9959 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -173.7412 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -176.8563 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 4.4066 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -178.4616 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 3.7426 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.2558 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -177.54 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 178.4633 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -1.2794 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.327 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.9303 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0515 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.6644 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 177.8488 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -1.8671 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.292 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.8972 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.4229 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.3879 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.2213 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.8531 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.9679 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.0424 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0897 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.8248 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.8359 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.1009 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -179.3235 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 0.6302 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.2317 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.7221 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 179.0596 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -0.893 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.0333 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.986 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.3127 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.9275 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.641 estimate D2E/DX2 ! ! D55 D(25,16,17,24) -0.0261 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.1266 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.7887 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.7402 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1751 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.1367 estimate D2E/DX2 ! ! D61 D(17,18,19,22) -179.7898 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.948 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.2949 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.2172 estimate D2E/DX2 ! ! D65 D(18,19,20,21) -179.8307 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.8711 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.1768 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= 152 maximum allowed number of steps= 168. 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 1.552442 3 6 0 1.317480 0.000000 2.262850 4 6 0 2.550292 0.102247 1.598741 5 6 0 3.741646 0.063505 2.322424 6 6 0 3.715269 -0.078226 3.711046 7 6 0 2.491439 -0.175634 4.380410 8 6 0 1.301622 -0.135810 3.661170 9 1 0 0.340625 -0.212446 4.159223 10 1 0 2.468720 -0.283601 5.461461 11 1 0 4.645867 -0.109729 4.271818 12 1 0 4.691598 0.148745 1.801788 13 1 0 2.575656 0.247468 0.524957 14 8 0 -1.050340 -0.033686 2.169515 15 6 0 -1.377010 -0.179796 -0.596072 16 6 0 -1.726424 -1.377879 -1.226729 17 6 0 -2.993190 -1.541674 -1.790686 18 6 0 -3.920475 -0.501097 -1.732878 19 6 0 -3.577488 0.700971 -1.107591 20 6 0 -2.314839 0.860480 -0.540627 21 1 0 -2.045314 1.791490 -0.051614 22 1 0 -4.298216 1.512882 -1.057416 23 1 0 -4.906164 -0.624086 -2.173874 24 1 0 -3.251359 -2.477630 -2.278934 25 1 0 -1.002712 -2.188859 -1.278173 26 8 0 0.599318 1.247050 -0.379876 27 1 0 0.453406 1.348324 -1.334550 28 1 0 0.637315 -0.840345 -0.323991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552442 0.000000 3 C 2.618443 1.496808 0.000000 4 C 3.011713 2.552761 1.404038 0.000000 5 C 4.404270 3.820578 2.425729 1.394468 0.000000 6 C 5.251781 4.297548 2.802282 2.419003 1.396086 7 C 5.042430 3.772999 2.427568 2.796134 2.419816 8 C 3.888036 2.481813 1.404989 2.422697 2.790284 9 H 4.178552 2.637511 2.143737 3.396723 3.875168 10 H 6.000214 4.632002 3.411290 3.882801 3.405052 11 H 6.312254 5.384341 3.889236 3.403191 2.155868 12 H 5.027888 4.700574 3.408721 2.151414 1.086617 13 H 2.640232 2.784056 2.159749 1.083856 2.150409 14 O 2.410631 1.218658 2.369898 3.648124 4.795409 15 C 1.511219 2.558240 3.932688 4.507821 5.897240 16 C 2.526649 3.550053 4.831258 5.335199 6.676365 17 C 3.813464 4.744729 6.114719 6.702305 8.053092 18 C 4.315564 5.139509 6.607050 7.303050 8.687482 19 C 3.810057 4.512821 5.984308 6.725503 8.108087 20 C 2.528079 3.237258 4.668367 5.368549 6.746350 21 H 2.719450 3.156856 4.458089 5.166895 6.489290 22 H 4.677777 5.251174 6.696940 7.479781 8.841006 23 H 5.402375 6.192362 7.668620 8.388022 9.771084 24 H 4.680121 5.602627 6.902228 7.439845 8.748256 25 H 2.725851 3.716035 4.765841 5.113672 6.367603 26 O 1.434789 2.376587 3.009135 3.005295 4.310154 27 H 1.950532 3.218427 3.937751 3.814949 5.082985 28 H 1.103322 2.152522 2.803667 2.871387 4.178197 6 7 8 9 10 6 C 0.000000 7 C 1.398320 0.000000 8 C 2.414850 1.390884 0.000000 9 H 3.406920 2.162471 1.085102 0.000000 10 H 2.158707 1.086667 2.150584 2.495932 0.000000 11 H 1.086954 2.158169 3.399639 4.307939 2.487056 12 H 2.156386 3.405175 3.876882 4.961747 4.303640 13 H 3.399405 3.879513 3.406742 4.291244 4.966139 14 O 5.008925 4.177607 2.786967 2.434271 4.825262 15 C 6.670299 6.303196 5.030020 5.056101 7.175940 16 C 7.462087 7.118691 5.882461 5.885524 7.970480 17 C 8.798532 8.368372 7.081285 6.948567 9.165634 18 C 9.387211 8.865149 7.516614 7.277166 9.624325 19 C 8.775575 8.229123 6.873645 6.627614 8.982119 20 C 7.437748 6.956324 5.632626 5.503748 7.759924 21 H 7.130061 6.640372 5.357353 5.238283 7.421355 22 H 9.459693 8.861176 7.506092 7.190891 9.566323 23 H 10.452720 9.893648 8.533624 8.234461 10.620884 24 H 9.495837 9.089872 7.842104 7.712540 9.871514 25 H 7.183762 6.948505 5.824266 5.939363 7.816874 26 O 5.310476 5.316435 4.328462 4.774984 6.321296 27 H 6.175179 6.255941 5.280089 5.712290 7.273956 28 H 5.131877 5.100099 4.101119 4.536683 6.093888 11 12 13 14 15 11 H 0.000000 12 H 2.483938 0.000000 13 H 4.295618 2.473309 0.000000 14 O 6.072251 5.756592 3.991423 0.000000 15 C 7.744437 6.533428 4.130717 2.788643 0.000000 16 C 8.511657 7.259029 4.921183 3.714622 1.398293 17 C 9.856958 8.649819 6.290889 4.661748 2.427726 18 C 10.468609 9.331879 6.917940 4.866706 2.804421 19 C 9.859961 8.783349 6.382167 4.203049 2.424769 20 C 8.517767 7.421835 5.042637 3.121436 1.401703 21 H 8.190153 7.177722 4.906098 3.042146 2.151519 22 H 10.537087 9.531667 7.166260 4.832562 3.407556 23 H 11.534851 10.417302 8.001307 5.837891 3.891244 24 H 10.530218 9.308100 7.017270 5.532274 3.409583 25 H 8.187285 6.883003 4.689529 4.066152 2.154460 26 O 6.312976 4.765784 2.392446 3.295611 2.447141 27 H 7.150805 5.407207 3.028794 4.055819 2.496181 28 H 6.141967 4.683423 2.379331 3.117122 2.137254 16 17 18 19 20 16 C 0.000000 17 C 1.396271 0.000000 18 C 2.416360 1.394991 0.000000 19 C 2.786081 2.416087 1.397709 0.000000 20 C 2.413964 2.791622 2.419385 1.393260 0.000000 21 H 3.395215 3.877219 3.405706 2.156821 1.085614 22 H 3.872890 3.401630 2.157556 1.086815 2.150926 23 H 3.402357 2.155984 1.086823 2.158266 3.403879 24 H 2.154534 1.086762 2.156983 3.403220 3.878371 25 H 1.088161 2.154883 3.401271 3.874234 3.400606 26 O 3.607837 4.761668 5.031417 4.274749 2.944077 27 H 3.492201 4.520970 4.765486 4.088848 2.920870 28 H 2.586723 3.977892 4.782625 4.555682 3.413934 21 22 23 24 25 21 H 0.000000 22 H 2.482907 0.000000 23 H 4.303888 2.486505 0.000000 24 H 4.963959 4.302581 2.486974 0.000000 25 H 4.293559 4.961045 4.299736 2.478170 0.000000 26 O 2.719972 4.951319 6.085220 5.683958 3.896011 27 H 2.843575 4.762540 5.772334 5.408795 3.825587 28 H 3.767922 5.516797 5.847990 4.650193 2.327798 26 27 28 26 O 0.000000 27 H 0.971055 0.000000 28 H 2.088488 2.417710 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.479956 -0.726238 -0.001440 2 6 0 0.484879 0.487717 -0.075480 3 6 0 1.957006 0.231510 0.011886 4 6 0 2.512999 -1.057019 0.055318 5 6 0 3.893063 -1.221476 0.168977 6 6 0 4.729417 -0.105977 0.241290 7 6 0 4.183922 1.180670 0.193621 8 6 0 2.807867 1.347552 0.078816 9 1 0 2.362392 2.336341 0.042845 10 1 0 4.833421 2.050215 0.247358 11 1 0 5.804562 -0.237852 0.331521 12 1 0 4.316230 -2.221932 0.196450 13 1 0 1.871672 -1.926031 -0.035575 14 8 0 0.045314 1.620562 -0.168068 15 6 0 -1.935247 -0.326955 0.079090 16 6 0 -2.651544 -0.491603 1.268641 17 6 0 -3.999956 -0.136643 1.341870 18 6 0 -4.645099 0.381538 0.218803 19 6 0 -3.936997 0.545570 -0.975046 20 6 0 -2.590120 0.195903 -1.044535 21 1 0 -2.035720 0.324251 -1.969048 22 1 0 -4.435039 0.952129 -1.851305 23 1 0 -5.695477 0.655617 0.271449 24 1 0 -4.545208 -0.270922 2.272311 25 1 0 -2.151917 -0.901081 2.144309 26 8 0 -0.194126 -1.510389 -1.168500 27 1 0 -0.897280 -2.176582 -1.237126 28 1 0 -0.218551 -1.292832 0.908482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535238 0.2516955 0.2413488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7363533606 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.03D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 4.34D-07 NBFU= 503 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= 14745267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1798 482. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1731 180. Error on total polarization charges = 0.01836 SCF Done: E(RB3LYP) = -691.367946225 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0044 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14570 -19.13145 -10.27864 -10.24665 -10.19744 Alpha occ. eigenvalues -- -10.19227 -10.19211 -10.19091 -10.18996 -10.18746 Alpha occ. eigenvalues -- -10.18740 -10.18368 -10.18220 -10.18188 -10.18158 Alpha occ. eigenvalues -- -10.18122 -1.06620 -1.04232 -0.87352 -0.86734 Alpha occ. eigenvalues -- -0.78684 -0.77355 -0.76242 -0.75571 -0.71282 Alpha occ. eigenvalues -- -0.64482 -0.62221 -0.61713 -0.60189 -0.56224 Alpha occ. eigenvalues -- -0.53883 -0.52703 -0.51415 -0.48762 -0.48244 Alpha occ. eigenvalues -- -0.46824 -0.45495 -0.45015 -0.44598 -0.43811 Alpha occ. eigenvalues -- -0.43089 -0.42610 -0.41032 -0.39408 -0.37698 Alpha occ. eigenvalues -- -0.37508 -0.37193 -0.35819 -0.35658 -0.34978 Alpha occ. eigenvalues -- -0.30849 -0.27562 -0.27302 -0.27118 -0.26351 Alpha occ. eigenvalues -- -0.25980 Alpha virt. eigenvalues -- -0.08061 -0.03087 -0.02620 -0.02253 -0.00247 Alpha virt. eigenvalues -- 0.00887 0.00948 0.02143 0.02589 0.02615 Alpha virt. eigenvalues -- 0.03483 0.04268 0.04305 0.04655 0.05147 Alpha virt. eigenvalues -- 0.05882 0.06088 0.06597 0.07376 0.07991 Alpha virt. eigenvalues -- 0.08233 0.08650 0.09186 0.10208 0.10980 Alpha virt. eigenvalues -- 0.11305 0.11715 0.11821 0.12353 0.12612 Alpha virt. eigenvalues -- 0.12906 0.13394 0.13937 0.14410 0.14825 Alpha virt. eigenvalues -- 0.15036 0.15634 0.15671 0.16241 0.16626 Alpha virt. eigenvalues -- 0.16710 0.17148 0.17828 0.17904 0.18536 Alpha virt. eigenvalues -- 0.19015 0.19188 0.19423 0.19886 0.20076 Alpha virt. eigenvalues -- 0.20293 0.20509 0.20909 0.21109 0.21464 Alpha virt. eigenvalues -- 0.21591 0.22209 0.22707 0.22722 0.23048 Alpha virt. eigenvalues -- 0.23365 0.23717 0.24092 0.24579 0.24750 Alpha virt. eigenvalues -- 0.25450 0.25543 0.26047 0.26443 0.27355 Alpha virt. eigenvalues -- 0.27909 0.28004 0.28825 0.29124 0.29630 Alpha virt. eigenvalues -- 0.29870 0.30241 0.31330 0.31776 0.32083 Alpha virt. eigenvalues -- 0.32780 0.33041 0.33614 0.34351 0.34483 Alpha virt. eigenvalues -- 0.35542 0.35901 0.36809 0.37178 0.38001 Alpha virt. eigenvalues -- 0.40082 0.40970 0.42876 0.43534 0.44624 Alpha virt. eigenvalues -- 0.47141 0.47426 0.48355 0.49350 0.50172 Alpha virt. eigenvalues -- 0.50271 0.50769 0.51026 0.51349 0.51930 Alpha virt. eigenvalues -- 0.52276 0.52391 0.53048 0.53468 0.53816 Alpha virt. eigenvalues -- 0.54430 0.55299 0.55809 0.56959 0.57454 Alpha virt. eigenvalues -- 0.58058 0.58463 0.59198 0.60458 0.61713 Alpha virt. eigenvalues -- 0.62140 0.62621 0.62995 0.63457 0.63694 Alpha virt. eigenvalues -- 0.63708 0.64147 0.64432 0.65307 0.65883 Alpha virt. eigenvalues -- 0.66701 0.67245 0.67718 0.68311 0.68755 Alpha virt. eigenvalues -- 0.69362 0.70149 0.70314 0.70941 0.71362 Alpha virt. eigenvalues -- 0.71822 0.72253 0.72731 0.73275 0.75081 Alpha virt. eigenvalues -- 0.75286 0.76484 0.76782 0.77487 0.77674 Alpha virt. eigenvalues -- 0.79759 0.79888 0.80101 0.80696 0.80870 Alpha virt. eigenvalues -- 0.81321 0.81364 0.82477 0.82829 0.83100 Alpha virt. eigenvalues -- 0.83252 0.83818 0.84899 0.85737 0.86292 Alpha virt. eigenvalues -- 0.86696 0.87408 0.88341 0.89687 0.92727 Alpha virt. eigenvalues -- 0.94020 0.95369 0.97648 0.99290 1.00280 Alpha virt. eigenvalues -- 1.00679 1.02245 1.02879 1.03297 1.06931 Alpha virt. eigenvalues -- 1.07445 1.08931 1.10003 1.11359 1.12830 Alpha virt. eigenvalues -- 1.12921 1.13748 1.15249 1.16379 1.17122 Alpha virt. eigenvalues -- 1.17924 1.18680 1.19312 1.20282 1.22304 Alpha virt. eigenvalues -- 1.22749 1.23635 1.24247 1.24757 1.25757 Alpha virt. eigenvalues -- 1.28039 1.29008 1.29331 1.30686 1.30822 Alpha virt. eigenvalues -- 1.31493 1.32359 1.32716 1.33150 1.33860 Alpha virt. eigenvalues -- 1.34524 1.35140 1.35872 1.36607 1.37512 Alpha virt. eigenvalues -- 1.39281 1.39996 1.42121 1.43905 1.45184 Alpha virt. eigenvalues -- 1.47886 1.48301 1.49253 1.50152 1.51875 Alpha virt. eigenvalues -- 1.52055 1.54340 1.55024 1.55556 1.56648 Alpha virt. eigenvalues -- 1.58262 1.59940 1.60698 1.61119 1.62754 Alpha virt. eigenvalues -- 1.64804 1.65518 1.66028 1.67669 1.68459 Alpha virt. eigenvalues -- 1.69387 1.72168 1.73362 1.76423 1.76975 Alpha virt. eigenvalues -- 1.77442 1.78199 1.80360 1.80544 1.83253 Alpha virt. eigenvalues -- 1.86362 1.91768 1.92035 1.93675 1.95321 Alpha virt. eigenvalues -- 1.98123 1.98759 1.99951 2.02066 2.05952 Alpha virt. eigenvalues -- 2.10172 2.13149 2.17285 2.17972 2.19186 Alpha virt. eigenvalues -- 2.21665 2.22540 2.24087 2.29106 2.33071 Alpha virt. eigenvalues -- 2.33172 2.33491 2.33620 2.37236 2.38482 Alpha virt. eigenvalues -- 2.41093 2.48147 2.52026 2.56171 2.60181 Alpha virt. eigenvalues -- 2.60746 2.63492 2.63938 2.65653 2.65718 Alpha virt. eigenvalues -- 2.66166 2.66978 2.67727 2.72743 2.73648 Alpha virt. eigenvalues -- 2.74211 2.74918 2.75355 2.76411 2.77116 Alpha virt. eigenvalues -- 2.78008 2.79666 2.81446 2.82849 2.83071 Alpha virt. eigenvalues -- 2.83868 2.83998 2.86107 2.87059 2.88480 Alpha virt. eigenvalues -- 2.90799 2.94864 2.95354 2.95894 2.96833 Alpha virt. eigenvalues -- 2.98705 3.00345 3.04174 3.08047 3.08426 Alpha virt. eigenvalues -- 3.09876 3.10111 3.11316 3.11682 3.12393 Alpha virt. eigenvalues -- 3.14209 3.16255 3.16535 3.18726 3.18976 Alpha virt. eigenvalues -- 3.21870 3.22827 3.26077 3.28532 3.28731 Alpha virt. eigenvalues -- 3.29867 3.30021 3.30265 3.30870 3.31137 Alpha virt. eigenvalues -- 3.32400 3.32686 3.34062 3.34842 3.36573 Alpha virt. eigenvalues -- 3.38606 3.39834 3.40937 3.42691 3.43019 Alpha virt. eigenvalues -- 3.45327 3.46443 3.47742 3.48804 3.49167 Alpha virt. eigenvalues -- 3.50081 3.50820 3.52835 3.53435 3.56778 Alpha virt. eigenvalues -- 3.56956 3.57362 3.58100 3.58466 3.58957 Alpha virt. eigenvalues -- 3.59664 3.60813 3.61656 3.62829 3.63044 Alpha virt. eigenvalues -- 3.65183 3.65814 3.66828 3.68858 3.71587 Alpha virt. eigenvalues -- 3.73493 3.74120 3.75034 3.75215 3.75902 Alpha virt. eigenvalues -- 3.76263 3.76896 3.78770 3.79647 3.81096 Alpha virt. eigenvalues -- 3.82996 3.85169 3.87241 3.88386 3.90231 Alpha virt. eigenvalues -- 3.90676 3.92031 3.92715 3.93976 3.94069 Alpha virt. eigenvalues -- 3.94458 3.96341 3.97258 4.00268 4.03379 Alpha virt. eigenvalues -- 4.06396 4.08092 4.11192 4.11917 4.15244 Alpha virt. eigenvalues -- 4.20184 4.26360 4.35654 4.51983 4.52144 Alpha virt. eigenvalues -- 4.56382 4.58054 4.63299 4.67409 4.80733 Alpha virt. eigenvalues -- 4.81568 4.86224 4.93184 5.09620 5.14639 Alpha virt. eigenvalues -- 5.27370 5.27958 5.44723 5.48219 5.77184 Alpha virt. eigenvalues -- 6.06432 6.82272 6.88041 6.90939 7.02880 Alpha virt. eigenvalues -- 7.03543 7.08052 7.18697 7.24925 7.28962 Alpha virt. eigenvalues -- 7.37018 23.65215 23.69697 23.89820 23.95033 Alpha virt. eigenvalues -- 23.98884 23.98987 24.03858 24.05076 24.09456 Alpha virt. eigenvalues -- 24.10418 24.11034 24.12638 24.18738 24.20013 Alpha virt. eigenvalues -- 49.99077 50.06627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.805742 -2.688313 1.310613 0.701836 -0.613544 0.073327 2 C -2.688313 13.932761 -7.031942 -1.243010 0.840104 -0.120199 3 C 1.310613 -7.031942 13.228161 0.386799 -0.425361 -0.608386 4 C 0.701836 -1.243010 0.386799 9.125788 -1.475144 0.445093 5 C -0.613544 0.840104 -0.425361 -1.475144 7.732694 0.115113 6 C 0.073327 -0.120199 -0.608386 0.445093 0.115113 5.419124 7 C -0.101166 -0.241968 0.115019 -0.230086 0.356315 0.302005 8 C -0.607675 2.277788 -2.139180 -1.417877 -0.429053 0.137304 9 H 0.007019 0.004103 -0.102556 0.006265 -0.012316 0.028964 10 H -0.000035 0.004766 0.016685 -0.005308 0.019226 -0.076433 11 H 0.000165 -0.001792 -0.001273 0.024040 -0.069738 0.449042 12 H 0.003497 -0.004169 0.038480 -0.030602 0.407496 -0.086424 13 H -0.002740 0.015431 -0.104496 0.459636 -0.049676 0.019750 14 O 0.202228 -0.097424 0.231010 -0.049592 -0.049715 0.005762 15 C 0.338475 -0.504692 0.208715 0.111914 0.100520 -0.016151 16 C 0.148982 -0.125528 -0.106306 -0.168597 -0.093790 0.008071 17 C -0.121019 0.035078 -0.018886 0.065673 0.010803 0.000812 18 C -0.148612 0.025744 0.006595 -0.013740 -0.001941 0.000064 19 C -0.200294 0.119862 -0.012552 -0.026171 0.015187 -0.003279 20 C -0.648914 0.695855 -0.044901 -0.049086 0.064959 -0.008547 21 H -0.044322 0.031282 -0.024686 -0.000359 -0.000045 0.000015 22 H 0.002802 -0.001193 -0.001081 0.000099 0.000010 -0.000000 23 H -0.001357 -0.000853 0.000052 -0.000017 -0.000001 0.000000 24 H 0.005610 -0.000285 -0.000687 0.000079 0.000008 0.000000 25 H -0.019654 0.001734 -0.003557 -0.002340 -0.000257 -0.000081 26 O 0.033683 0.063539 -0.156757 0.069568 0.000915 0.005792 27 H 0.077253 -0.074904 0.006976 0.004561 -0.002608 -0.000019 28 H 0.287352 0.110056 -0.030463 -0.036559 0.011208 -0.000544 7 8 9 10 11 12 1 C -0.101166 -0.607675 0.007019 -0.000035 0.000165 0.003497 2 C -0.241968 2.277788 0.004103 0.004766 -0.001792 -0.004169 3 C 0.115019 -2.139180 -0.102556 0.016685 -0.001273 0.038480 4 C -0.230086 -1.417877 0.006265 -0.005308 0.024040 -0.030602 5 C 0.356315 -0.429053 -0.012316 0.019226 -0.069738 0.407496 6 C 0.302005 0.137304 0.028964 -0.076433 0.449042 -0.086424 7 C 6.387344 -0.727355 -0.050134 0.441297 -0.075881 0.019676 8 C -0.727355 8.583083 0.457826 -0.057145 0.018236 -0.004227 9 H -0.050134 0.457826 0.531577 -0.005181 -0.000307 0.000086 10 H 0.441297 -0.057145 -0.005181 0.554546 -0.004985 -0.000330 11 H -0.075881 0.018236 -0.000307 -0.004985 0.552150 -0.004979 12 H 0.019676 -0.004227 0.000086 -0.000330 -0.004979 0.553563 13 H 0.000317 0.001907 -0.000314 0.000091 -0.000326 -0.004654 14 O 0.070851 -0.033574 0.008719 0.000137 0.000005 0.000032 15 C 0.018342 -0.263268 -0.002533 0.000062 -0.000039 0.000074 16 C 0.005722 0.164664 0.000827 0.000027 -0.000008 0.000027 17 C 0.000420 -0.019237 -0.000100 0.000001 -0.000000 0.000002 18 C -0.000313 0.007941 0.000002 0.000000 -0.000000 -0.000000 19 C -0.003038 -0.021374 0.000166 -0.000005 0.000000 0.000000 20 C -0.014338 0.025401 -0.000398 -0.000049 0.000004 -0.000018 21 H 0.000033 0.002667 0.000008 0.000000 -0.000000 0.000000 22 H -0.000005 -0.000028 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 -0.000004 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000006 -0.000012 0.000000 0.000000 -0.000000 0.000000 25 H 0.000052 -0.000258 0.000001 0.000000 -0.000000 0.000000 26 O 0.006481 0.016837 0.000047 -0.000010 0.000008 -0.000053 27 H -0.001120 -0.010726 0.000000 0.000000 0.000000 0.000006 28 H -0.002797 0.038368 0.000003 -0.000000 -0.000001 0.000014 13 14 15 16 17 18 1 C -0.002740 0.202228 0.338475 0.148982 -0.121019 -0.148612 2 C 0.015431 -0.097424 -0.504692 -0.125528 0.035078 0.025744 3 C -0.104496 0.231010 0.208715 -0.106306 -0.018886 0.006595 4 C 0.459636 -0.049592 0.111914 -0.168597 0.065673 -0.013740 5 C -0.049676 -0.049715 0.100520 -0.093790 0.010803 -0.001941 6 C 0.019750 0.005762 -0.016151 0.008071 0.000812 0.000064 7 C 0.000317 0.070851 0.018342 0.005722 0.000420 -0.000313 8 C 0.001907 -0.033574 -0.263268 0.164664 -0.019237 0.007941 9 H -0.000314 0.008719 -0.002533 0.000827 -0.000100 0.000002 10 H 0.000091 0.000137 0.000062 0.000027 0.000001 0.000000 11 H -0.000326 0.000005 -0.000039 -0.000008 -0.000000 -0.000000 12 H -0.004654 0.000032 0.000074 0.000027 0.000002 -0.000000 13 H 0.532594 -0.000092 0.001257 0.006595 -0.000777 0.000137 14 O -0.000092 8.266436 0.115536 0.004265 0.013732 -0.005703 15 C 0.001257 0.115536 7.345386 -0.886924 0.082794 -0.720872 16 C 0.006595 0.004265 -0.886924 8.822109 -0.535676 0.269891 17 C -0.000777 0.013732 0.082794 -0.535676 6.095731 0.331293 18 C 0.000137 -0.005703 -0.720872 0.269891 0.331293 5.599408 19 C -0.000620 -0.067587 -0.215603 -0.508444 0.264524 0.437450 20 C -0.006028 -0.116997 0.036603 -1.327747 -0.322566 -0.042021 21 H 0.000011 -0.003106 -0.061218 0.032886 -0.009080 0.026125 22 H 0.000000 0.000031 0.026554 -0.009584 0.025622 -0.083481 23 H 0.000000 0.000007 -0.009297 0.033892 -0.085127 0.461577 24 H 0.000000 -0.000029 0.011088 -0.050675 0.440992 -0.076059 25 H 0.000019 -0.000166 -0.092272 0.492143 -0.062965 0.024059 26 O -0.007218 -0.013592 0.002425 0.056899 0.002749 0.010021 27 H 0.000593 -0.001851 0.071500 -0.000019 -0.009372 -0.000421 28 H -0.001177 0.000751 -0.171944 0.116703 0.023196 0.004229 19 20 21 22 23 24 1 C -0.200294 -0.648914 -0.044322 0.002802 -0.001357 0.005610 2 C 0.119862 0.695855 0.031282 -0.001193 -0.000853 -0.000285 3 C -0.012552 -0.044901 -0.024686 -0.001081 0.000052 -0.000687 4 C -0.026171 -0.049086 -0.000359 0.000099 -0.000017 0.000079 5 C 0.015187 0.064959 -0.000045 0.000010 -0.000001 0.000008 6 C -0.003279 -0.008547 0.000015 -0.000000 0.000000 0.000000 7 C -0.003038 -0.014338 0.000033 -0.000005 -0.000000 -0.000006 8 C -0.021374 0.025401 0.002667 -0.000028 -0.000004 -0.000012 9 H 0.000166 -0.000398 0.000008 0.000000 -0.000000 0.000000 10 H -0.000005 -0.000049 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000004 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000018 0.000000 0.000000 -0.000000 0.000000 13 H -0.000620 -0.006028 0.000011 0.000000 0.000000 0.000000 14 O -0.067587 -0.116997 -0.003106 0.000031 0.000007 -0.000029 15 C -0.215603 0.036603 -0.061218 0.026554 -0.009297 0.011088 16 C -0.508444 -1.327747 0.032886 -0.009584 0.033892 -0.050675 17 C 0.264524 -0.322566 -0.009080 0.025622 -0.085127 0.440992 18 C 0.437450 -0.042021 0.026125 -0.083481 0.461577 -0.076059 19 C 6.901251 -0.826117 -0.077454 0.454144 -0.087212 0.026964 20 C -0.826117 8.509547 0.462590 -0.071959 0.030548 -0.014369 21 H -0.077454 0.462590 0.549256 -0.005258 -0.000354 0.000082 22 H 0.454144 -0.071959 -0.005258 0.561465 -0.005037 -0.000357 23 H -0.087212 0.030548 -0.000354 -0.005037 0.560898 -0.005015 24 H 0.026964 -0.014369 0.000082 -0.000357 -0.005015 0.559862 25 H 0.000435 -0.000609 -0.000346 0.000090 -0.000378 -0.005322 26 O 0.068918 -0.067825 0.005318 0.000145 -0.000012 0.000031 27 H 0.017871 -0.038326 -0.000996 0.000014 -0.000002 0.000003 28 H 0.003234 -0.030584 -0.000159 0.000029 -0.000005 -0.000046 25 26 27 28 1 C -0.019654 0.033683 0.077253 0.287352 2 C 0.001734 0.063539 -0.074904 0.110056 3 C -0.003557 -0.156757 0.006976 -0.030463 4 C -0.002340 0.069568 0.004561 -0.036559 5 C -0.000257 0.000915 -0.002608 0.011208 6 C -0.000081 0.005792 -0.000019 -0.000544 7 C 0.000052 0.006481 -0.001120 -0.002797 8 C -0.000258 0.016837 -0.010726 0.038368 9 H 0.000001 0.000047 0.000000 0.000003 10 H 0.000000 -0.000010 0.000000 -0.000000 11 H -0.000000 0.000008 0.000000 -0.000001 12 H 0.000000 -0.000053 0.000006 0.000014 13 H 0.000019 -0.007218 0.000593 -0.001177 14 O -0.000166 -0.013592 -0.001851 0.000751 15 C -0.092272 0.002425 0.071500 -0.171944 16 C 0.492143 0.056899 -0.000019 0.116703 17 C -0.062965 0.002749 -0.009372 0.023196 18 C 0.024059 0.010021 -0.000421 0.004229 19 C 0.000435 0.068918 0.017871 0.003234 20 C -0.000609 -0.067825 -0.038326 -0.030584 21 H -0.000346 0.005318 -0.000996 -0.000159 22 H 0.000090 0.000145 0.000014 0.000029 23 H -0.000378 -0.000012 -0.000002 -0.000005 24 H -0.005322 0.000031 0.000003 -0.000046 25 H 0.554829 0.000027 0.000204 0.008108 26 O 0.000027 8.122741 0.229082 -0.044188 27 H 0.000204 0.229082 0.444379 -0.005965 28 H 0.008108 -0.044188 -0.005965 0.603590 Mulliken charges: 1 1 C 0.199060 2 C -0.021833 3 C 1.263965 4 C -0.652862 5 C -0.451368 6 C -0.090173 7 C -0.275663 8 C -0.001027 9 H 0.128225 10 H 0.112643 11 H 0.115678 12 H 0.112504 13 H 0.139777 14 O -0.480074 15 C 0.473569 16 C -0.350407 17 C -0.208617 18 C -0.111375 19 C -0.260258 20 C -0.194108 21 H 0.117110 22 H 0.106978 23 H 0.107698 24 H 0.108142 25 H 0.106503 26 O -0.405570 27 H 0.293889 28 H 0.117594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316654 2 C -0.021833 3 C 1.263965 4 C -0.513085 5 C -0.338864 6 C 0.025505 7 C -0.163020 8 C 0.127198 14 O -0.480074 15 C 0.473569 16 C -0.243904 17 C -0.100475 18 C -0.003676 19 C -0.153280 20 C -0.076999 26 O -0.111682 Electronic spatial extent (au): = 4505.3513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7645 Y= -3.3914 Z= 1.4271 Tot= 3.7580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0775 YY= -92.1795 ZZ= -93.0068 XY= 1.5816 XZ= 1.7379 YZ= -1.9497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6771 YY= -6.4249 ZZ= -7.2522 XY= 1.5816 XZ= 1.7379 YZ= -1.9497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6804 YYY= -22.7865 ZZZ= -2.2613 XYY= 20.6477 XXY= 11.4807 XXZ= 8.0004 XZZ= -27.5425 YZZ= -1.4680 YYZ= -3.8626 XYZ= 3.6821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4529.4831 YYYY= -576.6402 ZZZZ= -395.5139 XXXY= -75.6550 XXXZ= 13.1513 YYYX= 25.9216 YYYZ= 21.6262 ZZZX= -11.5537 ZZZY= -8.4501 XXYY= -945.9669 XXZZ= -952.3419 YYZZ= -172.8170 XXYZ= -20.0836 YYXZ= 19.1325 ZZXY= 4.1183 N-N= 9.877363533606D+02 E-N=-3.586313583642D+03 KE= 6.883199061016D+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 -0.000206288 -0.002916777 0.001605174 2 6 -0.000680312 -0.000742079 0.000630463 3 6 0.000287496 -0.000409286 0.001832544 4 6 -0.000374228 0.000468464 0.001514126 5 6 -0.001400800 -0.000051985 0.000401912 6 6 -0.001374219 0.000150163 -0.001074608 7 6 -0.000690080 0.000084911 -0.001046915 8 6 0.002164588 0.000317998 -0.000952674 9 1 0.002449730 -0.000036589 0.000036189 10 1 0.000108490 0.000199509 -0.002363025 11 1 -0.002090624 0.000054678 -0.001234336 12 1 -0.002118520 -0.000213011 0.001167203 13 1 0.000647804 -0.001341438 0.002063941 14 8 0.004066663 -0.000270893 -0.001930213 15 6 -0.002516995 0.000335746 -0.001023576 16 6 0.000172684 0.001007625 0.000769560 17 6 -0.000047311 0.001497777 0.000702313 18 6 0.001229925 -0.000184427 0.000482650 19 6 0.000826623 -0.000620533 0.000248270 20 6 -0.000019357 -0.002473086 -0.001189922 21 1 -0.001357816 -0.001276157 -0.001264204 22 1 0.001411500 -0.001664775 -0.000243064 23 1 0.002072425 0.000313415 0.000898223 24 1 0.000538655 0.002000132 0.000990879 25 1 -0.001595211 0.001761109 -0.000069315 26 8 -0.001784824 0.000232711 -0.006405533 27 1 0.002325432 0.000762111 0.004430943 28 1 -0.002045430 0.003014689 0.001022996 ------------------------------------------------------------------- Cartesian Forces: Max 0.006405533 RMS 0.001596328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004625811 RMS 0.001520835 Search for a local minimum. Step number 1 out of a maximum of 152 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 0.00466 0.00618 0.00808 0.01232 Eigenvalues --- 0.01496 0.01657 0.02045 0.02093 0.02096 Eigenvalues --- 0.02115 0.02121 0.02125 0.02125 0.02134 Eigenvalues --- 0.02137 0.02138 0.02144 0.02147 0.02147 Eigenvalues --- 0.02152 0.02156 0.02169 0.05635 0.06163 Eigenvalues --- 0.08329 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18448 0.20121 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23474 0.23477 Eigenvalues --- 0.24989 0.24994 0.24997 0.25000 0.27445 Eigenvalues --- 0.31228 0.32715 0.33317 0.35026 0.35167 Eigenvalues --- 0.35182 0.35183 0.35190 0.35201 0.35206 Eigenvalues --- 0.35325 0.35385 0.35532 0.40309 0.41462 Eigenvalues --- 0.41871 0.41923 0.41943 0.45270 0.45537 Eigenvalues --- 0.45705 0.45954 0.46261 0.46296 0.46586 Eigenvalues --- 0.46922 0.53162 0.95980 RFO step: Lambda=-1.41484280D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10479021 RMS(Int)= 0.00196855 Iteration 2 RMS(Cart)= 0.00516976 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00001912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93369 -0.00094 0.00000 -0.00342 -0.00342 2.93027 R2 2.85579 -0.00086 0.00000 -0.00273 -0.00273 2.85306 R3 2.71136 0.00161 0.00000 0.00399 0.00399 2.71535 R4 2.08498 -0.00378 0.00000 -0.01129 -0.01129 2.07369 R5 2.82856 -0.00194 0.00000 -0.00592 -0.00592 2.82264 R6 2.30293 -0.00447 0.00000 -0.00466 -0.00466 2.29828 R7 2.65325 -0.00343 0.00000 -0.00753 -0.00752 2.64572 R8 2.65504 -0.00265 0.00000 -0.00579 -0.00580 2.64925 R9 2.63516 -0.00426 0.00000 -0.00915 -0.00914 2.62602 R10 2.04819 -0.00221 0.00000 -0.00620 -0.00620 2.04199 R11 2.63822 -0.00402 0.00000 -0.00878 -0.00877 2.62944 R12 2.05341 -0.00243 0.00000 -0.00687 -0.00687 2.04654 R13 2.64244 -0.00388 0.00000 -0.00850 -0.00851 2.63393 R14 2.05405 -0.00243 0.00000 -0.00688 -0.00688 2.04717 R15 2.62839 -0.00437 0.00000 -0.00921 -0.00921 2.61917 R16 2.05350 -0.00237 0.00000 -0.00671 -0.00671 2.04679 R17 2.05054 -0.00215 0.00000 -0.00605 -0.00605 2.04450 R18 2.64239 -0.00404 0.00000 -0.00877 -0.00877 2.63362 R19 2.64884 -0.00324 0.00000 -0.00709 -0.00709 2.64174 R20 2.63857 -0.00331 0.00000 -0.00717 -0.00717 2.63140 R21 2.05633 -0.00237 0.00000 -0.00674 -0.00674 2.04959 R22 2.63615 -0.00398 0.00000 -0.00857 -0.00857 2.62758 R23 2.05368 -0.00229 0.00000 -0.00649 -0.00649 2.04719 R24 2.64129 -0.00373 0.00000 -0.00809 -0.00809 2.63320 R25 2.05380 -0.00228 0.00000 -0.00645 -0.00645 2.04734 R26 2.63288 -0.00356 0.00000 -0.00757 -0.00757 2.62531 R27 2.05378 -0.00219 0.00000 -0.00621 -0.00621 2.04758 R28 2.05151 -0.00200 0.00000 -0.00565 -0.00565 2.04587 R29 1.83503 -0.00463 0.00000 -0.00868 -0.00868 1.82635 A1 1.97624 0.00081 0.00000 0.00750 0.00743 1.98367 A2 1.83875 0.00033 0.00000 0.00720 0.00712 1.84587 A3 1.86884 -0.00074 0.00000 -0.00966 -0.00964 1.85920 A4 1.96014 0.00014 0.00000 0.00608 0.00599 1.96613 A5 1.89641 -0.00039 0.00000 -0.00693 -0.00691 1.88950 A6 1.92086 -0.00020 0.00000 -0.00481 -0.00479 1.91608 A7 2.06532 0.00041 0.00000 0.00152 0.00150 2.06682 A8 2.10175 0.00027 0.00000 0.00099 0.00097 2.10272 A9 2.11566 -0.00068 0.00000 -0.00282 -0.00284 2.11282 A10 2.15120 -0.00131 0.00000 -0.00540 -0.00541 2.14579 A11 2.05153 0.00182 0.00000 0.00707 0.00706 2.05859 A12 2.08025 -0.00051 0.00000 -0.00176 -0.00175 2.07850 A13 2.09747 0.00010 0.00000 0.00063 0.00060 2.09806 A14 2.09314 0.00064 0.00000 0.00428 0.00421 2.09735 A15 2.09194 -0.00073 0.00000 -0.00424 -0.00431 2.08763 A16 2.09771 0.00011 0.00000 0.00016 0.00018 2.09789 A17 2.08985 -0.00005 0.00000 -0.00002 -0.00003 2.08981 A18 2.09561 -0.00006 0.00000 -0.00012 -0.00013 2.09548 A19 2.09409 0.00024 0.00000 0.00063 0.00063 2.09472 A20 2.09430 -0.00009 0.00000 -0.00015 -0.00015 2.09415 A21 2.09478 -0.00014 0.00000 -0.00047 -0.00048 2.09431 A22 2.09343 -0.00012 0.00000 -0.00067 -0.00068 2.09275 A23 2.09606 0.00000 0.00000 -0.00002 -0.00002 2.09604 A24 2.09370 0.00012 0.00000 0.00069 0.00069 2.09439 A25 2.10339 0.00018 0.00000 0.00105 0.00104 2.10443 A26 2.06421 0.00111 0.00000 0.00691 0.00691 2.07112 A27 2.11558 -0.00129 0.00000 -0.00795 -0.00795 2.10763 A28 2.10311 -0.00220 0.00000 -0.00875 -0.00875 2.09436 A29 2.10104 0.00258 0.00000 0.01026 0.01026 2.11130 A30 2.07892 -0.00039 0.00000 -0.00152 -0.00152 2.07740 A31 2.10527 0.00011 0.00000 0.00041 0.00041 2.10568 A32 2.08713 0.00005 0.00000 0.00046 0.00046 2.08759 A33 2.09078 -0.00016 0.00000 -0.00087 -0.00087 2.08991 A34 2.09304 0.00023 0.00000 0.00091 0.00091 2.09395 A35 2.09211 -0.00009 0.00000 -0.00033 -0.00033 2.09178 A36 2.09802 -0.00014 0.00000 -0.00060 -0.00060 2.09742 A37 2.09087 -0.00016 0.00000 -0.00082 -0.00082 2.09005 A38 2.09629 0.00012 0.00000 0.00067 0.00066 2.09695 A39 2.09602 0.00004 0.00000 0.00015 0.00015 2.09617 A40 2.09774 -0.00004 0.00000 -0.00017 -0.00017 2.09757 A41 2.09487 -0.00010 0.00000 -0.00063 -0.00064 2.09423 A42 2.09056 0.00014 0.00000 0.00082 0.00082 2.09138 A43 2.10050 0.00025 0.00000 0.00118 0.00118 2.10169 A44 2.08079 0.00092 0.00000 0.00587 0.00587 2.08666 A45 2.10189 -0.00117 0.00000 -0.00706 -0.00706 2.09483 A46 1.86312 0.00344 0.00000 0.02129 0.02129 1.88441 D1 3.01176 -0.00080 0.00000 -0.09580 -0.09583 2.91593 D2 -0.09778 -0.00073 0.00000 -0.08465 -0.08467 -0.18245 D3 -1.12280 0.00010 0.00000 -0.07869 -0.07866 -1.20146 D4 2.05085 0.00018 0.00000 -0.06754 -0.06751 1.98334 D5 0.92194 -0.00031 0.00000 -0.08520 -0.08521 0.83673 D6 -2.18759 -0.00024 0.00000 -0.07406 -0.07405 -2.26164 D7 -1.89315 0.00080 0.00000 0.03782 0.03784 -1.85531 D8 1.26450 0.00082 0.00000 0.03863 0.03865 1.30315 D9 2.30997 -0.00031 0.00000 0.01876 0.01874 2.32871 D10 -0.81557 -0.00030 0.00000 0.01958 0.01955 -0.79601 D11 0.18082 0.00012 0.00000 0.02569 0.02569 0.20650 D12 -2.94472 0.00014 0.00000 0.02650 0.02650 -2.91823 D13 -2.95185 -0.00119 0.00000 -0.04523 -0.04526 -2.99710 D14 -0.79297 0.00012 0.00000 -0.02741 -0.02739 -0.82036 D15 1.32222 -0.00042 0.00000 -0.03552 -0.03552 1.28670 D16 0.08719 -0.00077 0.00000 -0.07553 -0.07554 0.01165 D17 -3.03236 -0.00067 0.00000 -0.07090 -0.07091 -3.10326 D18 -3.08673 -0.00082 0.00000 -0.08670 -0.08669 3.10977 D19 0.07691 -0.00073 0.00000 -0.08207 -0.08205 -0.00515 D20 -3.11474 -0.00007 0.00000 -0.00213 -0.00214 -3.11688 D21 0.06532 -0.00051 0.00000 -0.02225 -0.02230 0.04302 D22 0.00446 -0.00014 0.00000 -0.00673 -0.00672 -0.00226 D23 -3.09866 -0.00057 0.00000 -0.02685 -0.02688 -3.12554 D24 3.11477 0.00007 0.00000 0.00361 0.00358 3.11836 D25 -0.02233 0.00004 0.00000 0.00170 0.00168 -0.02065 D26 -0.00571 0.00017 0.00000 0.00810 0.00809 0.00238 D27 3.14038 0.00014 0.00000 0.00619 0.00618 -3.13662 D28 0.00090 -0.00001 0.00000 0.00014 0.00014 0.00104 D29 -3.13574 -0.00011 0.00000 -0.00439 -0.00437 -3.14011 D30 3.10405 0.00046 0.00000 0.02042 0.02037 3.12442 D31 -0.03259 0.00036 0.00000 0.01590 0.01586 -0.01673 D32 -0.00510 0.00012 0.00000 0.00520 0.00519 0.00010 D33 3.13980 -0.00002 0.00000 -0.00101 -0.00101 3.13879 D34 3.13152 0.00021 0.00000 0.00974 0.00972 3.14124 D35 -0.00677 0.00008 0.00000 0.00353 0.00352 -0.00325 D36 0.00386 -0.00008 0.00000 -0.00385 -0.00385 0.00002 D37 -3.13903 -0.00011 0.00000 -0.00510 -0.00510 3.13905 D38 -3.14103 0.00005 0.00000 0.00236 0.00236 -3.13868 D39 -0.00074 0.00003 0.00000 0.00111 0.00110 0.00036 D40 0.00157 -0.00006 0.00000 -0.00284 -0.00284 -0.00127 D41 3.13853 -0.00002 0.00000 -0.00083 -0.00085 3.13768 D42 -3.13873 -0.00003 0.00000 -0.00159 -0.00158 -3.14031 D43 -0.00176 0.00001 0.00000 0.00042 0.00040 -0.00136 D44 -3.12979 -0.00007 0.00000 -0.00234 -0.00234 -3.13213 D45 0.01100 -0.00010 0.00000 -0.00372 -0.00372 0.00728 D46 -0.00404 -0.00006 0.00000 -0.00303 -0.00303 -0.00707 D47 3.13674 -0.00009 0.00000 -0.00441 -0.00441 3.13233 D48 3.12518 0.00001 0.00000 0.00135 0.00135 3.12653 D49 -0.01559 0.00009 0.00000 0.00469 0.00469 -0.01089 D50 -0.00058 0.00005 0.00000 0.00222 0.00222 0.00164 D51 -3.14135 0.00013 0.00000 0.00556 0.00557 -3.13578 D52 0.00546 0.00003 0.00000 0.00168 0.00168 0.00713 D53 3.14033 -0.00002 0.00000 -0.00083 -0.00083 3.13950 D54 -3.13533 0.00006 0.00000 0.00306 0.00306 -3.13227 D55 -0.00046 0.00001 0.00000 0.00055 0.00055 0.00010 D56 -0.00221 0.00001 0.00000 0.00053 0.00053 -0.00168 D57 3.13790 -0.00006 0.00000 -0.00268 -0.00267 3.13523 D58 -3.13706 0.00007 0.00000 0.00304 0.00304 -3.13402 D59 0.00306 -0.00001 0.00000 -0.00016 -0.00016 0.00289 D60 -0.00239 -0.00003 0.00000 -0.00134 -0.00133 -0.00372 D61 -3.13792 -0.00010 0.00000 -0.00433 -0.00432 3.14094 D62 3.14068 0.00004 0.00000 0.00187 0.00187 -3.14063 D63 0.00515 -0.00003 0.00000 -0.00112 -0.00112 0.00403 D64 0.00379 -0.00000 0.00000 -0.00005 -0.00005 0.00374 D65 -3.13864 -0.00008 0.00000 -0.00342 -0.00341 3.14114 D66 3.13934 0.00007 0.00000 0.00293 0.00292 -3.14092 D67 -0.00309 -0.00001 0.00000 -0.00044 -0.00043 -0.00352 Item Value Threshold Converged? Maximum Force 0.004626 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.468242 0.001800 NO RMS Displacement 0.105460 0.001200 NO Predicted change in Energy=-7.638871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019337 0.125606 0.017962 2 6 0 -0.008003 0.083952 1.567994 3 6 0 1.309914 0.016473 2.267714 4 6 0 2.533420 0.002913 1.587267 5 6 0 3.725895 -0.090587 2.294612 6 6 0 3.711232 -0.172565 3.683560 7 6 0 2.498210 -0.161193 4.369983 8 6 0 1.307294 -0.068163 3.667076 9 1 0 0.357784 -0.061793 4.185631 10 1 0 2.485274 -0.227317 5.451001 11 1 0 4.642798 -0.247959 4.231346 12 1 0 4.668011 -0.099037 1.760577 13 1 0 2.556505 0.082172 0.509848 14 8 0 -1.051606 0.060715 2.192080 15 6 0 -1.382112 -0.117588 -0.584631 16 6 0 -1.662603 -1.333428 -1.205376 17 6 0 -2.911203 -1.567931 -1.775466 18 6 0 -3.889425 -0.580569 -1.735950 19 6 0 -3.615186 0.640358 -1.122944 20 6 0 -2.370972 0.869916 -0.549129 21 1 0 -2.160493 1.819612 -0.073886 22 1 0 -4.374422 1.412721 -1.090463 23 1 0 -4.859867 -0.757867 -2.183813 24 1 0 -3.114673 -2.517057 -2.256458 25 1 0 -0.899436 -2.103024 -1.245982 26 8 0 0.524431 1.405992 -0.342047 27 1 0 0.411598 1.520550 -1.295040 28 1 0 0.653692 -0.672239 -0.320633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550633 0.000000 3 C 2.615378 1.493676 0.000000 4 C 2.999056 2.542788 1.400056 0.000000 5 C 4.388238 3.807943 2.418501 1.389631 0.000000 6 C 5.238573 4.286505 2.794044 2.410907 1.391442 7 C 5.035909 3.767273 2.421394 2.787773 2.412335 8 C 3.887611 2.481791 1.401922 2.415376 2.780970 9 H 4.188890 2.647086 2.142682 3.389554 3.862765 10 H 5.992957 4.625047 3.402091 3.870887 3.394205 11 H 6.295050 5.369689 3.877356 3.391690 2.148585 12 H 5.005837 4.683555 3.398138 2.144040 1.082981 13 H 2.622747 2.774235 2.156014 1.080577 2.140724 14 O 2.407609 1.216195 2.363146 3.636146 4.780996 15 C 1.509775 2.561755 3.924392 4.479180 5.863660 16 C 2.515087 3.526790 4.766597 5.214525 6.544500 17 C 3.800966 4.726099 6.056028 6.589344 7.924592 18 C 4.307259 5.140338 6.589303 7.255148 8.630099 19 C 3.807462 4.534589 6.011855 6.749588 8.130524 20 C 2.530964 3.268573 4.712949 5.419312 6.795676 21 H 2.731784 3.215820 4.558303 5.300250 6.626327 22 H 4.674616 5.281915 6.748224 7.541623 8.906952 23 H 5.390647 6.190743 7.647346 8.334298 9.706537 24 H 4.662377 5.571631 6.816441 7.281856 8.566992 25 H 2.709045 3.673687 4.660425 4.924102 6.162743 26 O 1.436899 2.383178 3.059183 3.118801 4.409205 27 H 1.963555 3.230611 3.970193 3.887550 5.144505 28 H 1.097348 2.139294 2.757624 2.762117 4.076304 6 7 8 9 10 6 C 0.000000 7 C 1.393817 0.000000 8 C 2.406260 1.386007 0.000000 9 H 3.392633 2.150649 1.081901 0.000000 10 H 2.151702 1.083116 2.143678 2.480882 0.000000 11 H 1.083314 2.150815 3.387672 4.289300 2.478487 12 H 2.149115 3.394245 3.863950 4.945739 4.289525 13 H 3.386847 3.868239 3.398708 4.285613 4.951348 14 O 4.996354 4.170576 2.785073 2.444511 4.817992 15 C 6.645497 6.293410 5.031139 5.077967 7.169210 16 C 7.357132 7.054866 5.844824 5.895928 7.920588 17 C 8.695094 8.307058 7.047431 6.963433 9.118171 18 C 9.343850 8.846479 7.514062 7.305685 9.613212 19 C 8.799983 8.257623 6.904860 6.667718 9.010284 20 C 7.483022 6.997841 5.673271 5.543657 7.796704 21 H 7.250125 6.736103 5.439120 5.293853 7.503162 22 H 9.522721 8.917777 7.557055 7.239138 9.619558 23 H 10.403479 9.871655 8.528919 8.263063 10.607684 24 H 9.347375 8.998015 7.787112 7.719247 9.798328 25 H 7.020350 6.844982 5.757469 5.937141 7.734606 26 O 5.371503 5.343698 4.342703 4.762566 6.330246 27 H 6.208114 6.266953 5.286669 5.704775 7.270780 28 H 5.062784 5.066092 4.085820 4.557040 6.071606 11 12 13 14 15 11 H 0.000000 12 H 2.475381 0.000000 13 H 4.279153 2.460816 0.000000 14 O 6.056412 5.738095 3.981059 0.000000 15 C 7.714284 6.488786 4.092737 2.801990 0.000000 16 C 8.396087 7.099104 4.769360 3.722856 1.393652 17 C 9.740999 8.491510 6.151531 4.674613 2.420682 18 C 10.417202 9.256743 6.858051 4.888137 2.797589 19 C 9.881893 8.801860 6.408381 4.230521 2.418859 20 C 8.561282 7.471338 5.101177 3.147977 1.397951 21 H 8.312318 7.326318 5.060585 3.075378 2.149298 22 H 10.601403 9.601012 7.236650 4.862521 3.398768 23 H 11.476712 10.333089 7.934989 5.858444 3.880995 24 H 10.364302 9.085899 6.824273 5.539913 3.399150 25 H 8.009916 6.637156 4.449894 4.065119 2.147630 26 O 6.372788 4.884199 2.570515 3.273449 2.452560 27 H 7.181338 5.484242 3.150743 4.053652 2.530923 28 H 6.067412 4.557933 2.208966 3.123938 2.126460 16 17 18 19 20 16 C 0.000000 17 C 1.392479 0.000000 18 C 2.409781 1.390455 0.000000 19 C 2.777626 2.407886 1.393430 0.000000 20 C 2.405654 2.781879 2.412085 1.389255 0.000000 21 H 3.386713 3.864504 3.393012 2.146460 1.082626 22 H 3.861153 3.390357 2.150599 1.083530 2.145109 23 H 3.392802 2.149475 1.083408 2.151676 3.393593 24 H 2.148082 1.083325 2.149687 3.391849 3.865184 25 H 1.084596 2.147995 3.390866 3.862198 3.389600 26 O 3.610108 4.764713 5.037015 4.281638 2.951884 27 H 3.529241 4.561856 4.807068 4.125450 2.953371 28 H 2.566158 3.953136 4.759354 4.537613 3.402800 21 22 23 24 25 21 H 0.000000 22 H 2.469913 0.000000 23 H 4.287401 2.478411 0.000000 24 H 4.947805 4.288317 2.479058 0.000000 25 H 4.283824 4.945722 4.286489 2.469769 0.000000 26 O 2.729801 4.955697 6.088108 5.683165 3.893288 27 H 2.862919 4.791603 5.811148 5.446207 3.853765 28 H 3.766941 5.497420 5.820491 4.620752 2.305564 26 27 28 26 O 0.000000 27 H 0.966463 0.000000 28 H 2.082357 2.411722 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.479603 -0.703923 -0.171009 2 6 0 0.491878 0.503186 -0.111210 3 6 0 1.955608 0.232277 0.011957 4 6 0 2.488960 -1.061240 0.062009 5 6 0 3.858385 -1.247808 0.206725 6 6 0 4.707908 -0.150104 0.304030 7 6 0 4.186398 1.141602 0.256614 8 6 0 2.820935 1.330681 0.112474 9 1 0 2.400961 2.327135 0.077673 10 1 0 4.846307 1.996924 0.334610 11 1 0 5.774643 -0.299574 0.419378 12 1 0 4.262873 -2.251754 0.243160 13 1 0 1.839693 -1.920234 -0.028705 14 8 0 0.062890 1.641186 -0.118624 15 6 0 -1.929033 -0.324859 0.015761 16 6 0 -2.577666 -0.619939 1.213454 17 6 0 -3.917261 -0.286555 1.396045 18 6 0 -4.622846 0.339396 0.374429 19 6 0 -3.983735 0.632236 -0.828662 20 6 0 -2.645430 0.304563 -1.006428 21 1 0 -2.151504 0.532874 -1.942371 22 1 0 -4.530026 1.119396 -1.627585 23 1 0 -5.666804 0.594703 0.511330 24 1 0 -4.409260 -0.523734 2.331607 25 1 0 -2.033256 -1.115943 2.009661 26 8 0 -0.232749 -1.341339 -1.434909 27 1 0 -0.909692 -2.018859 -1.564391 28 1 0 -0.192046 -1.376793 0.646749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6211751 0.2523666 0.2433481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 988.7325049116 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.03D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 4.87D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999108 -0.042114 -0.002886 0.000582 Ang= -4.84 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= 15052800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 348. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2216 358. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 348. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1677 1660. Error on total polarization charges = 0.01830 SCF Done: E(RB3LYP) = -691.368569097 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.000769552 -0.000033398 -0.000818380 2 6 0.000129405 -0.001511642 -0.000464885 3 6 -0.000703562 -0.000027664 0.000334729 4 6 -0.001213703 0.000715127 0.000248078 5 6 0.000615636 -0.000039585 -0.000542181 6 6 0.000311470 -0.000213674 -0.000054188 7 6 -0.000220609 -0.000019037 0.000280929 8 6 -0.000055921 0.000539017 -0.000465589 9 1 0.000062930 -0.000001347 0.000261302 10 1 -0.000018628 0.000029544 0.000047070 11 1 0.000107636 0.000075835 -0.000000221 12 1 0.000078615 0.000029433 -0.000014761 13 1 0.000612717 -0.000103960 -0.000334563 14 8 -0.000117152 0.000632133 -0.000269027 15 6 -0.000082232 0.001467320 0.000615106 16 6 0.000247052 -0.000523804 0.000283595 17 6 -0.000050781 -0.000256726 -0.000090141 18 6 -0.000329693 -0.000144644 -0.000185644 19 6 -0.000223029 0.000201535 0.000018561 20 6 0.000626327 -0.000347652 0.000044926 21 1 -0.000141615 0.000201232 -0.000033571 22 1 -0.000011119 0.000079028 0.000012862 23 1 -0.000083341 -0.000032706 -0.000024099 24 1 -0.000003314 -0.000104141 -0.000043646 25 1 -0.000015768 -0.000089146 -0.000096160 26 8 -0.000377624 -0.000342128 0.001590589 27 1 0.000685657 -0.000700881 0.000419512 28 1 -0.000598904 0.000521930 -0.000720204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590589 RMS 0.000462419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836580 RMS 0.000451411 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.23D-04 DEPred=-7.64D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4389D-01 Trust test= 8.15D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00446 0.00612 0.00874 0.01167 Eigenvalues --- 0.01497 0.01676 0.02054 0.02083 0.02097 Eigenvalues --- 0.02114 0.02121 0.02125 0.02126 0.02134 Eigenvalues --- 0.02137 0.02138 0.02144 0.02147 0.02147 Eigenvalues --- 0.02152 0.02156 0.02170 0.05666 0.06140 Eigenvalues --- 0.08343 0.15284 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16170 0.18988 0.20163 0.21980 Eigenvalues --- 0.22000 0.22000 0.22026 0.23332 0.23474 Eigenvalues --- 0.23763 0.24983 0.24994 0.25387 0.27344 Eigenvalues --- 0.31197 0.32466 0.33100 0.35023 0.35167 Eigenvalues --- 0.35179 0.35183 0.35194 0.35199 0.35208 Eigenvalues --- 0.35337 0.35382 0.35642 0.40536 0.41443 Eigenvalues --- 0.41845 0.41897 0.41922 0.45207 0.45497 Eigenvalues --- 0.45652 0.46194 0.46283 0.46297 0.46778 Eigenvalues --- 0.47612 0.52760 0.95757 RFO step: Lambda=-7.74709949D-04 EMin= 2.88310887D-03 Quartic linear search produced a step of -0.09019. Iteration 1 RMS(Cart)= 0.10237159 RMS(Int)= 0.00238215 Iteration 2 RMS(Cart)= 0.00872504 RMS(Int)= 0.00051691 Iteration 3 RMS(Cart)= 0.00002430 RMS(Int)= 0.00051684 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93027 -0.00098 0.00031 -0.00559 -0.00529 2.92499 R2 2.85306 -0.00021 0.00025 -0.00248 -0.00224 2.85082 R3 2.71535 -0.00132 -0.00036 -0.00024 -0.00060 2.71475 R4 2.07369 -0.00052 0.00102 -0.00918 -0.00816 2.06552 R5 2.82264 -0.00053 0.00053 -0.00554 -0.00500 2.81764 R6 2.29828 -0.00005 0.00042 -0.00325 -0.00283 2.29545 R7 2.64572 0.00018 0.00068 -0.00485 -0.00417 2.64156 R8 2.64925 -0.00010 0.00052 -0.00423 -0.00371 2.64554 R9 2.62602 0.00025 0.00082 -0.00579 -0.00497 2.62106 R10 2.04199 0.00034 0.00056 -0.00339 -0.00283 2.03917 R11 2.62944 0.00015 0.00079 -0.00570 -0.00491 2.62454 R12 2.04654 0.00008 0.00062 -0.00452 -0.00390 2.04263 R13 2.63393 0.00060 0.00077 -0.00460 -0.00384 2.63009 R14 2.04717 0.00009 0.00062 -0.00450 -0.00388 2.04329 R15 2.61917 0.00036 0.00083 -0.00562 -0.00479 2.61438 R16 2.04679 0.00005 0.00061 -0.00449 -0.00389 2.04291 R17 2.04450 0.00007 0.00055 -0.00397 -0.00343 2.04107 R18 2.63362 0.00067 0.00079 -0.00471 -0.00391 2.62971 R19 2.64174 -0.00021 0.00064 -0.00531 -0.00467 2.63707 R20 2.63140 0.00032 0.00065 -0.00428 -0.00363 2.62777 R21 2.04959 0.00006 0.00061 -0.00448 -0.00387 2.04572 R22 2.62758 0.00028 0.00077 -0.00531 -0.00454 2.62304 R23 2.04719 0.00011 0.00059 -0.00417 -0.00358 2.04360 R24 2.63320 0.00046 0.00073 -0.00464 -0.00391 2.62929 R25 2.04734 0.00009 0.00058 -0.00420 -0.00362 2.04373 R26 2.62531 0.00048 0.00068 -0.00427 -0.00359 2.62172 R27 2.04758 0.00006 0.00056 -0.00410 -0.00354 2.04404 R28 2.04587 0.00013 0.00051 -0.00353 -0.00302 2.04284 R29 1.82635 -0.00058 0.00078 -0.00695 -0.00616 1.82019 A1 1.98367 0.00004 -0.00067 0.00462 0.00396 1.98763 A2 1.84587 -0.00184 -0.00064 -0.00568 -0.00634 1.83953 A3 1.85920 0.00081 0.00087 -0.00072 0.00013 1.85933 A4 1.96613 0.00157 -0.00054 0.01023 0.00971 1.97584 A5 1.88950 -0.00043 0.00062 -0.00392 -0.00329 1.88621 A6 1.91608 -0.00019 0.00043 -0.00536 -0.00494 1.91114 A7 2.06682 -0.00152 -0.00014 -0.00248 -0.00616 2.06067 A8 2.10272 0.00040 -0.00009 0.00408 0.00044 2.10316 A9 2.11282 0.00115 0.00026 0.00429 0.00099 2.11380 A10 2.14579 -0.00129 0.00049 -0.00818 -0.00773 2.13806 A11 2.05859 0.00132 -0.00064 0.00987 0.00919 2.06777 A12 2.07850 -0.00002 0.00016 -0.00135 -0.00120 2.07730 A13 2.09806 0.00037 -0.00005 0.00177 0.00170 2.09977 A14 2.09735 0.00044 -0.00038 0.00571 0.00529 2.10263 A15 2.08763 -0.00081 0.00039 -0.00720 -0.00685 2.08078 A16 2.09789 -0.00030 -0.00002 -0.00106 -0.00107 2.09682 A17 2.08981 0.00017 0.00000 0.00070 0.00070 2.09052 A18 2.09548 0.00012 0.00001 0.00036 0.00037 2.09585 A19 2.09472 -0.00005 -0.00006 0.00040 0.00034 2.09507 A20 2.09415 -0.00003 0.00001 -0.00042 -0.00041 2.09374 A21 2.09431 0.00008 0.00004 0.00002 0.00007 2.09437 A22 2.09275 0.00013 0.00006 0.00019 0.00025 2.09300 A23 2.09604 -0.00005 0.00000 -0.00022 -0.00022 2.09582 A24 2.09439 -0.00009 -0.00006 0.00004 -0.00002 2.09437 A25 2.10443 -0.00014 -0.00009 0.00007 -0.00002 2.10441 A26 2.07112 0.00033 -0.00062 0.00655 0.00592 2.07705 A27 2.10763 -0.00020 0.00072 -0.00662 -0.00591 2.10173 A28 2.09436 -0.00066 0.00079 -0.00834 -0.00756 2.08680 A29 2.11130 0.00070 -0.00093 0.00964 0.00871 2.12001 A30 2.07740 -0.00003 0.00014 -0.00121 -0.00107 2.07633 A31 2.10568 0.00009 -0.00004 0.00063 0.00059 2.10627 A32 2.08759 0.00007 -0.00004 0.00079 0.00074 2.08833 A33 2.08991 -0.00016 0.00008 -0.00142 -0.00134 2.08857 A34 2.09395 -0.00006 -0.00008 0.00046 0.00037 2.09432 A35 2.09178 0.00001 0.00003 -0.00026 -0.00023 2.09155 A36 2.09742 0.00005 0.00005 -0.00021 -0.00015 2.09727 A37 2.09005 -0.00011 0.00007 -0.00095 -0.00088 2.08917 A38 2.09695 0.00004 -0.00006 0.00057 0.00051 2.09746 A39 2.09617 0.00007 -0.00001 0.00038 0.00036 2.09653 A40 2.09757 0.00011 0.00002 0.00034 0.00036 2.09793 A41 2.09423 -0.00001 0.00006 -0.00040 -0.00035 2.09388 A42 2.09138 -0.00010 -0.00007 0.00006 -0.00001 2.09137 A43 2.10169 0.00000 -0.00011 0.00072 0.00062 2.10230 A44 2.08666 0.00021 -0.00053 0.00523 0.00470 2.09136 A45 2.09483 -0.00021 0.00064 -0.00596 -0.00533 2.08951 A46 1.88441 -0.00056 -0.00192 0.01138 0.00946 1.89386 D1 2.91593 0.00064 0.00864 0.14019 0.14876 3.06469 D2 -0.18245 -0.00033 0.00764 -0.01398 -0.00626 -0.18870 D3 -1.20146 0.00132 0.00710 0.15198 0.15898 -1.04248 D4 1.98334 0.00035 0.00609 -0.00219 0.00397 1.98731 D5 0.83673 0.00061 0.00769 0.14282 0.15043 0.98717 D6 -2.26164 -0.00036 0.00668 -0.01135 -0.00458 -2.26623 D7 -1.85531 -0.00041 -0.00341 0.04573 0.04233 -1.81297 D8 1.30315 -0.00053 -0.00349 0.03943 0.03596 1.33911 D9 2.32871 0.00080 -0.00169 0.04212 0.04042 2.36913 D10 -0.79601 0.00069 -0.00176 0.03582 0.03404 -0.76197 D11 0.20650 0.00033 -0.00232 0.04500 0.04269 0.24919 D12 -2.91823 0.00022 -0.00239 0.03870 0.03631 -2.88191 D13 -2.99710 -0.00044 0.00408 -0.06226 -0.05815 -3.05525 D14 -0.82036 -0.00069 0.00247 -0.05398 -0.05151 -0.87187 D15 1.28670 -0.00033 0.00320 -0.05589 -0.05271 1.23399 D16 0.01165 -0.00036 0.00681 -0.12502 -0.11815 -0.10650 D17 -3.10326 -0.00070 0.00640 -0.13997 -0.13352 3.04640 D18 3.10977 0.00060 0.00782 0.03008 0.03784 -3.13557 D19 -0.00515 0.00025 0.00740 0.01513 0.02247 0.01733 D20 -3.11688 -0.00017 0.00019 -0.00992 -0.00964 -3.12652 D21 0.04302 -0.00025 0.00201 -0.02724 -0.02521 0.01781 D22 -0.00226 0.00020 0.00061 0.00536 0.00597 0.00371 D23 -3.12554 0.00012 0.00242 -0.01196 -0.00960 -3.13515 D24 3.11836 0.00013 -0.00032 0.01050 0.01024 3.12859 D25 -0.02065 0.00015 -0.00015 0.01011 0.01001 -0.01064 D26 0.00238 -0.00018 -0.00073 -0.00374 -0.00448 -0.00210 D27 -3.13662 -0.00016 -0.00056 -0.00413 -0.00470 -3.14133 D28 0.00104 -0.00009 -0.00001 -0.00413 -0.00413 -0.00309 D29 -3.14011 -0.00005 0.00039 -0.00529 -0.00489 3.13819 D30 3.12442 0.00000 -0.00184 0.01323 0.01138 3.13580 D31 -0.01673 0.00004 -0.00143 0.01207 0.01062 -0.00611 D32 0.00010 -0.00004 -0.00047 0.00120 0.00071 0.00081 D33 3.13879 0.00007 0.00009 0.00208 0.00216 3.14095 D34 3.14124 -0.00008 -0.00088 0.00236 0.00147 -3.14047 D35 -0.00325 0.00002 -0.00032 0.00324 0.00292 -0.00033 D36 0.00002 0.00006 0.00035 0.00044 0.00079 0.00081 D37 3.13905 0.00009 0.00046 0.00118 0.00165 3.14071 D38 -3.13868 -0.00004 -0.00021 -0.00043 -0.00066 -3.13934 D39 0.00036 -0.00001 -0.00010 0.00030 0.00020 0.00056 D40 -0.00127 0.00005 0.00026 0.00085 0.00113 -0.00014 D41 3.13768 0.00003 0.00008 0.00127 0.00138 3.13906 D42 -3.14031 0.00002 0.00014 0.00012 0.00027 -3.14004 D43 -0.00136 -0.00000 -0.00004 0.00054 0.00051 -0.00084 D44 -3.13213 -0.00012 0.00021 -0.00727 -0.00703 -3.13916 D45 0.00728 -0.00011 0.00034 -0.00785 -0.00749 -0.00021 D46 -0.00707 0.00000 0.00027 -0.00099 -0.00072 -0.00779 D47 3.13233 0.00002 0.00040 -0.00156 -0.00117 3.13116 D48 3.12653 0.00010 -0.00012 0.00616 0.00607 3.13259 D49 -0.01089 0.00011 -0.00042 0.00898 0.00859 -0.00231 D50 0.00164 -0.00001 -0.00020 -0.00001 -0.00021 0.00143 D51 -3.13578 -0.00000 -0.00050 0.00281 0.00231 -3.13347 D52 0.00713 0.00000 -0.00015 0.00088 0.00074 0.00787 D53 3.13950 0.00001 0.00007 -0.00044 -0.00036 3.13914 D54 -3.13227 -0.00001 -0.00028 0.00146 0.00119 -3.13108 D55 0.00010 -0.00000 -0.00005 0.00013 0.00009 0.00019 D56 -0.00168 0.00000 -0.00005 0.00023 0.00018 -0.00150 D57 3.13523 0.00001 0.00024 -0.00143 -0.00119 3.13404 D58 -3.13402 -0.00000 -0.00027 0.00156 0.00128 -3.13273 D59 0.00289 0.00000 0.00001 -0.00011 -0.00009 0.00281 D60 -0.00372 -0.00001 0.00012 -0.00122 -0.00110 -0.00482 D61 3.14094 -0.00000 0.00039 -0.00275 -0.00236 3.13858 D62 -3.14063 -0.00002 -0.00017 0.00044 0.00027 -3.14036 D63 0.00403 -0.00001 0.00010 -0.00109 -0.00099 0.00304 D64 0.00374 0.00002 0.00000 0.00111 0.00112 0.00486 D65 3.14114 0.00001 0.00031 -0.00170 -0.00137 3.13976 D66 -3.14092 0.00001 -0.00026 0.00264 0.00237 -3.13854 D67 -0.00352 -0.00000 0.00004 -0.00017 -0.00012 -0.00364 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.450281 0.001800 NO RMS Displacement 0.101782 0.001200 NO Predicted change in Energy=-4.406761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023688 0.012825 0.033358 2 6 0 -0.013554 -0.130908 1.574472 3 6 0 1.301882 -0.083435 2.274858 4 6 0 2.517979 -0.040565 1.586919 5 6 0 3.716395 -0.015328 2.284729 6 6 0 3.715096 -0.028825 3.673508 7 6 0 2.510048 -0.068717 4.368730 8 6 0 1.313556 -0.095874 3.674713 9 1 0 0.373780 -0.129249 4.206027 10 1 0 2.508252 -0.080074 5.449728 11 1 0 4.651025 -0.009681 4.214618 12 1 0 4.651888 0.014599 1.744049 13 1 0 2.536136 -0.024163 0.508115 14 8 0 -1.055729 -0.161358 2.197720 15 6 0 -1.388933 -0.153315 -0.586601 16 6 0 -1.706121 -1.339788 -1.240949 17 6 0 -2.956500 -1.516639 -1.823117 18 6 0 -3.899934 -0.500262 -1.763097 19 6 0 -3.588496 0.692165 -1.117335 20 6 0 -2.343002 0.863538 -0.530711 21 1 0 -2.108706 1.793850 -0.032472 22 1 0 -4.319395 1.488134 -1.070389 23 1 0 -4.870833 -0.632031 -2.220942 24 1 0 -3.187677 -2.443395 -2.330236 25 1 0 -0.970940 -2.132255 -1.299412 26 8 0 0.567307 1.294610 -0.234076 27 1 0 0.512670 1.465061 -1.180499 28 1 0 0.624216 -0.776257 -0.356876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547836 0.000000 3 C 2.605902 1.491029 0.000000 4 C 2.979341 2.533175 1.397851 0.000000 5 C 4.365511 3.798729 2.415493 1.387003 0.000000 6 C 5.218327 4.280094 2.789768 2.405636 1.388845 7 C 5.022143 3.765675 2.417474 2.781965 2.408565 8 C 3.880658 2.484645 1.399959 2.410929 2.777081 9 H 4.193964 2.659908 2.143102 3.386027 3.857129 10 H 5.979667 4.623819 3.396343 3.863024 3.388366 11 H 6.271872 5.361284 3.871029 3.384619 2.144303 12 H 4.978703 4.670790 3.393215 2.140398 1.080915 13 H 2.603739 2.765760 2.155986 1.079082 2.132944 14 O 2.404144 1.214698 2.360159 3.627541 4.775150 15 C 1.508591 2.561720 3.928526 4.472232 5.859006 16 C 2.506791 3.500396 4.794518 5.246697 6.602142 17 C 3.793039 4.703700 6.081225 6.616423 7.978463 18 C 4.302998 5.136121 6.598311 7.254207 8.638780 19 C 3.807026 4.550108 6.002027 6.718550 8.089253 20 C 2.533990 3.293486 4.696079 5.378744 6.739095 21 H 2.742933 3.267510 4.525492 5.233900 6.524902 22 H 4.674173 5.306304 6.727501 7.493190 8.836919 23 H 5.384471 6.184614 7.656082 8.333317 9.717092 24 H 4.650852 5.537996 6.850726 7.326132 8.652146 25 H 2.697208 3.630591 4.705187 4.987848 6.268856 26 O 1.436583 2.374942 2.955226 2.983930 4.239938 27 H 1.967262 3.227057 3.867841 3.734539 4.946030 28 H 1.093029 2.133854 2.804506 2.811747 4.137471 6 7 8 9 10 6 C 0.000000 7 C 1.391785 0.000000 8 C 2.402476 1.383470 0.000000 9 H 3.384975 2.143310 1.080087 0.000000 10 H 2.148036 1.081059 2.139680 2.470867 0.000000 11 H 1.081263 2.147329 3.381956 4.278925 2.474253 12 H 2.145292 3.388712 3.857996 4.938040 4.282078 13 H 3.377822 3.860961 3.395172 4.285018 4.942009 14 O 4.995626 4.175719 2.792724 2.465324 4.825363 15 C 6.649447 6.305911 5.046340 5.106566 7.185450 16 C 7.433714 7.131634 5.901653 5.954909 8.007059 17 C 8.771355 8.385619 7.104793 7.026108 9.209860 18 C 9.368437 8.881070 7.544122 7.350695 9.657446 19 C 8.764385 8.238209 6.900351 6.686743 8.994054 20 C 7.427807 6.958859 5.654775 5.550065 7.758269 21 H 7.139545 6.646248 5.387592 5.275028 7.408267 22 H 9.452977 8.868433 7.533606 7.244473 9.570161 23 H 10.431998 9.910525 8.561126 8.310516 10.658083 24 H 9.461679 9.109298 7.863293 7.794997 9.927575 25 H 7.149356 6.964431 5.840179 6.010837 7.865566 26 O 5.189342 5.178680 4.215326 4.666835 6.161385 27 H 6.004050 6.093927 5.162463 5.619233 7.094344 28 H 5.133828 5.136957 4.146302 4.615346 6.144178 11 12 13 14 15 11 H 0.000000 12 H 2.470688 0.000000 13 H 4.267450 2.450601 0.000000 14 O 6.054579 5.728321 3.971785 0.000000 15 C 7.717087 6.477009 4.076916 2.804199 0.000000 16 C 8.482081 7.153241 4.773556 3.692717 1.391581 17 C 9.828510 8.541483 6.150705 4.649393 2.417621 18 C 10.444742 9.257365 6.841642 4.887988 2.794573 19 C 9.839309 8.749316 6.377015 4.258286 2.415490 20 C 8.496886 7.404304 5.066868 3.186192 1.395479 21 H 8.184403 7.213001 5.017166 3.147277 2.148624 22 H 10.518707 9.517158 7.195625 4.904374 3.393526 23 H 11.509541 10.335449 7.917098 5.856717 3.876063 24 H 10.497778 9.170623 6.831614 5.500481 3.394143 25 H 8.155755 6.744467 4.473342 4.015166 2.144533 26 O 6.178091 4.715423 2.483203 3.266147 2.459194 27 H 6.957596 5.271618 3.027148 4.064170 2.566700 28 H 6.140146 4.611018 2.229191 3.118697 2.119811 16 17 18 19 20 16 C 0.000000 17 C 1.390555 0.000000 18 C 2.406295 1.388053 0.000000 19 C 2.772625 2.403406 1.391361 0.000000 20 C 2.400980 2.777037 2.408892 1.387354 0.000000 21 H 3.382629 3.858044 3.386224 2.140191 1.081026 22 H 3.854276 3.384190 2.146978 1.081659 2.141846 23 H 3.387730 2.146035 1.081495 2.148449 3.388737 24 H 2.144645 1.081429 2.145861 3.385782 3.858441 25 H 1.082549 2.143758 3.384879 3.855139 3.383523 26 O 3.622474 4.779685 5.051308 4.291128 2.956977 27 H 3.576851 4.619376 4.865489 4.173837 2.989802 28 H 2.555312 3.939486 4.745688 4.525649 3.394632 21 22 23 24 25 21 H 0.000000 22 H 2.461277 0.000000 23 H 4.278276 2.474461 0.000000 24 H 4.939448 4.280762 2.475075 0.000000 25 H 4.279480 4.936782 4.278908 2.464413 0.000000 26 O 2.729638 4.961524 6.101881 5.697936 3.904427 27 H 2.880569 4.833374 5.870470 5.503680 3.893061 28 H 3.765574 5.484146 5.804404 4.604783 2.296002 26 27 28 26 O 0.000000 27 H 0.963201 0.000000 28 H 2.075286 2.390462 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.478197 -0.692243 -0.075488 2 6 0 0.482772 0.511591 0.076552 3 6 0 1.948848 0.240723 0.096992 4 6 0 2.473153 -1.055010 0.109986 5 6 0 3.845231 -1.254552 0.146909 6 6 0 4.707865 -0.166284 0.167522 7 6 0 4.196852 1.128203 0.152130 8 6 0 2.828559 1.329568 0.117238 9 1 0 2.423182 2.330648 0.107441 10 1 0 4.867661 1.975799 0.168987 11 1 0 5.776994 -0.325127 0.196902 12 1 0 4.241290 -2.260209 0.159893 13 1 0 1.816708 -1.911194 0.088901 14 8 0 0.054680 1.648223 0.059308 15 6 0 -1.938078 -0.324325 0.020580 16 6 0 -2.642380 -0.608081 1.186745 17 6 0 -3.989398 -0.281716 1.299315 18 6 0 -4.647408 0.325075 0.238411 19 6 0 -3.952698 0.605528 -0.934026 20 6 0 -2.606953 0.285833 -1.041341 21 1 0 -2.075206 0.505674 -1.956509 22 1 0 -4.461840 1.075748 -1.764479 23 1 0 -5.696726 0.573805 0.320243 24 1 0 -4.524085 -0.510540 2.211038 25 1 0 -2.136912 -1.090070 2.013849 26 8 0 -0.129518 -1.302785 -1.328257 27 1 0 -0.754104 -2.014143 -1.506074 28 1 0 -0.247268 -1.379760 0.742255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6836156 0.2525088 0.2427607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.9170730923 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.07D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 4.35D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.000301 0.003352 -0.000158 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= 14878587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 5.13D-15 for 2215 359. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2227 2202. Error on total polarization charges = 0.01812 SCF Done: E(RB3LYP) = -691.367815174 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0040 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 0.001681911 -0.002236841 -0.001668293 2 6 0.000452949 0.017160296 0.000577548 3 6 -0.000321789 -0.004233368 -0.000953453 4 6 0.000237862 -0.001738961 -0.001002608 5 6 0.001090000 0.000154708 -0.000412233 6 6 0.001119536 0.000028964 0.000822326 7 6 0.000466075 0.000230975 0.000919913 8 6 -0.001450564 -0.000285210 -0.000277580 9 1 -0.001447772 -0.000069218 0.000360065 10 1 -0.000053926 0.000049327 0.001481268 11 1 0.001347509 0.000044923 0.000814779 12 1 0.001320762 0.000109278 -0.000755856 13 1 0.000043537 0.000181130 -0.000786446 14 8 -0.002769995 -0.006417683 0.000845623 15 6 0.001106412 0.001028846 0.001230090 16 6 -0.000041925 -0.001083234 -0.000170427 17 6 0.000097149 -0.001081635 -0.000388536 18 6 -0.001041210 0.000165170 -0.000423170 19 6 -0.000815480 0.000359138 -0.000183801 20 6 0.000901811 0.000887107 0.000540971 21 1 0.000680287 0.001041111 0.000779439 22 1 -0.000866032 0.001054204 0.000152890 23 1 -0.001289336 -0.000198587 -0.000580562 24 1 -0.000290838 -0.001282176 -0.000654072 25 1 0.000989477 -0.001060051 -0.000149890 26 8 -0.002042092 -0.000085357 0.004711419 27 1 -0.000350722 -0.000982618 -0.002769706 28 1 0.001246404 -0.001740238 -0.002059698 ------------------------------------------------------------------- Cartesian Forces: Max 0.017160296 RMS 0.002338774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803498 RMS 0.001285959 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.54D-04 DEPred=-4.41D-04 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.53D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00545 0.00739 0.01104 0.01491 Eigenvalues --- 0.01620 0.02026 0.02081 0.02095 0.02113 Eigenvalues --- 0.02120 0.02124 0.02125 0.02134 0.02137 Eigenvalues --- 0.02138 0.02144 0.02146 0.02147 0.02152 Eigenvalues --- 0.02156 0.02169 0.03254 0.05613 0.06178 Eigenvalues --- 0.08531 0.15459 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16213 0.18293 0.20277 0.21979 Eigenvalues --- 0.22000 0.22003 0.22005 0.23384 0.23480 Eigenvalues --- 0.24402 0.24914 0.24999 0.25914 0.27420 Eigenvalues --- 0.31211 0.32737 0.33250 0.35033 0.35171 Eigenvalues --- 0.35183 0.35186 0.35196 0.35204 0.35261 Eigenvalues --- 0.35357 0.35455 0.35603 0.40363 0.41440 Eigenvalues --- 0.41836 0.41898 0.41908 0.45242 0.45615 Eigenvalues --- 0.45659 0.46212 0.46270 0.46299 0.46762 Eigenvalues --- 0.48412 0.52921 0.96024 RFO step: Lambda=-4.17257930D-04 EMin= 2.43873722D-03 Quartic linear search produced a step of -0.73894. Iteration 1 RMS(Cart)= 0.03670429 RMS(Int)= 0.00086308 Iteration 2 RMS(Cart)= 0.00217940 RMS(Int)= 0.00012720 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00012720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92499 0.00113 0.00391 -0.00410 -0.00019 2.92480 R2 2.85082 0.00047 0.00165 -0.00120 0.00045 2.85128 R3 2.71475 -0.00230 0.00044 -0.00404 -0.00360 2.71115 R4 2.06552 0.00273 0.00603 -0.00309 0.00294 2.06846 R5 2.81764 0.00200 0.00370 -0.00208 0.00162 2.81925 R6 2.29545 0.00297 0.00209 -0.00066 0.00143 2.29688 R7 2.64156 0.00271 0.00308 -0.00031 0.00276 2.64432 R8 2.64554 0.00154 0.00274 -0.00119 0.00155 2.64709 R9 2.62106 0.00301 0.00367 -0.00045 0.00322 2.62427 R10 2.03917 0.00079 0.00209 -0.00018 0.00191 2.04108 R11 2.62454 0.00258 0.00363 -0.00076 0.00287 2.62740 R12 2.04263 0.00153 0.00288 -0.00070 0.00219 2.04482 R13 2.63009 0.00240 0.00284 0.00037 0.00322 2.63331 R14 2.04329 0.00158 0.00286 -0.00062 0.00224 2.04553 R15 2.61438 0.00302 0.00354 -0.00023 0.00331 2.61769 R16 2.04291 0.00148 0.00287 -0.00078 0.00209 2.04499 R17 2.04107 0.00144 0.00253 -0.00054 0.00199 2.04306 R18 2.62971 0.00294 0.00289 0.00069 0.00358 2.63328 R19 2.63707 0.00142 0.00345 -0.00189 0.00156 2.63864 R20 2.62777 0.00216 0.00269 -0.00012 0.00256 2.63033 R21 2.04572 0.00146 0.00286 -0.00076 0.00210 2.04782 R22 2.62304 0.00265 0.00335 -0.00036 0.00300 2.62604 R23 2.04360 0.00147 0.00265 -0.00050 0.00214 2.04575 R24 2.62929 0.00241 0.00289 0.00009 0.00298 2.63227 R25 2.04373 0.00143 0.00267 -0.00060 0.00208 2.04581 R26 2.62172 0.00261 0.00265 0.00033 0.00299 2.62470 R27 2.04404 0.00137 0.00261 -0.00065 0.00196 2.04600 R28 2.04284 0.00140 0.00223 -0.00024 0.00200 2.04484 R29 1.82019 0.00257 0.00456 -0.00261 0.00195 1.82213 A1 1.98763 -0.00113 -0.00293 -0.00111 -0.00406 1.98357 A2 1.83953 -0.00014 0.00468 -0.01297 -0.00828 1.83126 A3 1.85933 0.00130 -0.00010 0.00883 0.00876 1.86809 A4 1.97584 -0.00034 -0.00717 0.00726 0.00004 1.97588 A5 1.88621 -0.00010 0.00243 -0.00061 0.00182 1.88803 A6 1.91114 0.00056 0.00365 -0.00134 0.00233 1.91347 A7 2.06067 0.00264 0.00455 -0.00276 0.00093 2.06160 A8 2.10316 -0.00162 -0.00033 0.00146 0.00028 2.10344 A9 2.11380 -0.00052 -0.00073 0.00516 0.00357 2.11737 A10 2.13806 0.00229 0.00571 -0.00504 0.00070 2.13875 A11 2.06777 -0.00196 -0.00679 0.00640 -0.00037 2.06741 A12 2.07730 -0.00033 0.00089 -0.00118 -0.00028 2.07701 A13 2.09977 0.00021 -0.00126 0.00216 0.00091 2.10068 A14 2.10263 -0.00007 -0.00391 0.00475 0.00087 2.10351 A15 2.08078 -0.00014 0.00506 -0.00689 -0.00179 2.07898 A16 2.09682 0.00001 0.00079 -0.00137 -0.00059 2.09623 A17 2.09052 -0.00000 -0.00052 0.00088 0.00037 2.09088 A18 2.09585 -0.00001 -0.00027 0.00049 0.00022 2.09607 A19 2.09507 -0.00040 -0.00025 -0.00027 -0.00052 2.09455 A20 2.09374 0.00023 0.00030 -0.00019 0.00011 2.09385 A21 2.09437 0.00017 -0.00005 0.00046 0.00041 2.09478 A22 2.09300 0.00017 -0.00018 0.00080 0.00063 2.09362 A23 2.09582 -0.00003 0.00016 -0.00029 -0.00012 2.09569 A24 2.09437 -0.00013 0.00002 -0.00052 -0.00050 2.09387 A25 2.10441 0.00035 0.00001 -0.00016 -0.00015 2.10426 A26 2.07705 -0.00058 -0.00438 0.00355 -0.00083 2.07622 A27 2.10173 0.00023 0.00436 -0.00339 0.00098 2.10270 A28 2.08680 0.00089 0.00559 -0.00466 0.00092 2.08772 A29 2.12001 -0.00109 -0.00643 0.00525 -0.00118 2.11883 A30 2.07633 0.00020 0.00079 -0.00050 0.00029 2.07662 A31 2.10627 -0.00000 -0.00044 0.00057 0.00014 2.10641 A32 2.08833 0.00004 -0.00055 0.00078 0.00023 2.08857 A33 2.08857 -0.00003 0.00099 -0.00136 -0.00037 2.08821 A34 2.09432 -0.00016 -0.00028 -0.00008 -0.00036 2.09397 A35 2.09155 0.00004 0.00017 -0.00013 0.00004 2.09159 A36 2.09727 0.00012 0.00011 0.00021 0.00033 2.09759 A37 2.08917 -0.00005 0.00065 -0.00076 -0.00011 2.08906 A38 2.09746 0.00001 -0.00038 0.00033 -0.00005 2.09742 A39 2.09653 0.00004 -0.00027 0.00043 0.00016 2.09670 A40 2.09793 0.00011 -0.00027 0.00066 0.00040 2.09833 A41 2.09388 0.00006 0.00026 -0.00003 0.00022 2.09411 A42 2.09137 -0.00017 0.00001 -0.00063 -0.00062 2.09075 A43 2.10230 -0.00009 -0.00046 0.00010 -0.00035 2.10195 A44 2.09136 -0.00039 -0.00347 0.00266 -0.00081 2.09054 A45 2.08951 0.00048 0.00394 -0.00277 0.00117 2.09068 A46 1.89386 -0.00253 -0.00699 -0.00176 -0.00875 1.88512 D1 3.06469 -0.00255 -0.10992 0.07065 -0.03922 3.02547 D2 -0.18870 0.00252 0.00462 0.10967 0.11420 -0.07451 D3 -1.04248 -0.00380 -0.11748 0.06969 -0.04768 -1.09016 D4 1.98731 0.00127 -0.00293 0.10871 0.10573 2.09305 D5 0.98717 -0.00264 -0.11116 0.06612 -0.04497 0.94219 D6 -2.26623 0.00243 0.00339 0.10514 0.10845 -2.15778 D7 -1.81297 -0.00058 -0.03128 0.04089 0.00960 -1.80338 D8 1.33911 -0.00067 -0.02657 0.03087 0.00429 1.34340 D9 2.36913 0.00072 -0.02986 0.05342 0.02357 2.39270 D10 -0.76197 0.00063 -0.02515 0.04340 0.01826 -0.74371 D11 0.24919 0.00030 -0.03154 0.05085 0.01931 0.26850 D12 -2.88191 0.00021 -0.02683 0.04083 0.01400 -2.86791 D13 -3.05525 0.00087 0.04297 -0.05685 -0.01390 -3.06915 D14 -0.87187 -0.00087 0.03806 -0.06292 -0.02485 -0.89672 D15 1.23399 -0.00082 0.03895 -0.05980 -0.02084 1.21315 D16 -0.10650 0.00167 0.08730 -0.02230 0.06510 -0.04140 D17 3.04640 0.00192 0.09866 -0.04052 0.05824 3.10464 D18 -3.13557 -0.00336 -0.02796 -0.06132 -0.08939 3.05823 D19 0.01733 -0.00311 -0.01660 -0.07954 -0.09625 -0.07892 D20 -3.12652 -0.00008 0.00712 -0.01211 -0.00505 -3.13157 D21 0.01781 0.00018 0.01863 -0.01992 -0.00130 0.01651 D22 0.00371 -0.00034 -0.00441 0.00626 0.00185 0.00555 D23 -3.13515 -0.00007 0.00710 -0.00156 0.00559 -3.12955 D24 3.12859 0.00013 -0.00756 0.01274 0.00513 3.13372 D25 -0.01064 -0.00006 -0.00740 0.01097 0.00353 -0.00711 D26 -0.00210 0.00035 0.00331 -0.00481 -0.00149 -0.00358 D27 -3.14133 0.00016 0.00348 -0.00658 -0.00308 3.13877 D28 -0.00309 0.00014 0.00305 -0.00354 -0.00050 -0.00358 D29 3.13819 0.00019 0.00361 -0.00201 0.00159 3.13978 D30 3.13580 -0.00012 -0.00841 0.00420 -0.00419 3.13161 D31 -0.00611 -0.00007 -0.00784 0.00572 -0.00210 -0.00821 D32 0.00081 0.00005 -0.00052 -0.00073 -0.00124 -0.00043 D33 3.14095 0.00003 -0.00160 0.00353 0.00194 -3.14029 D34 -3.14047 0.00000 -0.00109 -0.00226 -0.00334 3.13938 D35 -0.00033 -0.00002 -0.00216 0.00200 -0.00015 -0.00048 D36 0.00081 -0.00004 -0.00058 0.00218 0.00160 0.00240 D37 3.14071 -0.00003 -0.00122 0.00391 0.00268 -3.13980 D38 -3.13934 -0.00002 0.00049 -0.00208 -0.00159 -3.14092 D39 0.00056 -0.00001 -0.00015 -0.00035 -0.00051 0.00006 D40 -0.00014 -0.00016 -0.00084 0.00063 -0.00022 -0.00037 D41 3.13906 0.00003 -0.00102 0.00243 0.00140 3.14045 D42 -3.14004 -0.00017 -0.00020 -0.00110 -0.00130 -3.14135 D43 -0.00084 0.00002 -0.00038 0.00070 0.00031 -0.00053 D44 -3.13916 -0.00008 0.00519 -0.00922 -0.00405 3.13997 D45 -0.00021 -0.00008 0.00553 -0.00923 -0.00372 -0.00392 D46 -0.00779 -0.00001 0.00053 0.00058 0.00112 -0.00667 D47 3.13116 -0.00001 0.00087 0.00058 0.00145 3.13261 D48 3.13259 0.00010 -0.00448 0.00858 0.00407 3.13667 D49 -0.00231 0.00004 -0.00634 0.00962 0.00326 0.00095 D50 0.00143 0.00001 0.00015 -0.00136 -0.00121 0.00022 D51 -3.13347 -0.00006 -0.00171 -0.00032 -0.00202 -3.13549 D52 0.00787 0.00000 -0.00055 0.00015 -0.00040 0.00747 D53 3.13914 0.00002 0.00027 0.00009 0.00036 3.13950 D54 -3.13108 0.00000 -0.00088 0.00015 -0.00074 -3.13181 D55 0.00019 0.00002 -0.00007 0.00009 0.00002 0.00021 D56 -0.00150 -0.00001 -0.00013 -0.00012 -0.00025 -0.00175 D57 3.13404 0.00003 0.00088 0.00003 0.00091 3.13495 D58 -3.13273 -0.00002 -0.00095 -0.00006 -0.00101 -3.13374 D59 0.00281 0.00001 0.00006 0.00009 0.00016 0.00296 D60 -0.00482 0.00001 0.00081 -0.00065 0.00016 -0.00466 D61 3.13858 0.00004 0.00174 -0.00052 0.00122 3.13981 D62 -3.14036 -0.00003 -0.00020 -0.00081 -0.00101 -3.14136 D63 0.00304 0.00001 0.00073 -0.00067 0.00006 0.00310 D64 0.00486 -0.00001 -0.00083 0.00141 0.00058 0.00543 D65 3.13976 0.00005 0.00102 0.00038 0.00139 3.14115 D66 -3.13854 -0.00004 -0.00175 0.00127 -0.00048 -3.13903 D67 -0.00364 0.00001 0.00009 0.00025 0.00033 -0.00331 Item Value Threshold Converged? Maximum Force 0.003803 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.145087 0.001800 NO RMS Displacement 0.036403 0.001200 NO Predicted change in Energy=-3.393309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019850 0.041245 0.025944 2 6 0 -0.016269 -0.068667 1.569768 3 6 0 1.299707 -0.057388 2.272476 4 6 0 2.518444 -0.000678 1.587245 5 6 0 3.717951 -0.004472 2.287008 6 6 0 3.714723 -0.060488 3.676237 7 6 0 2.506659 -0.112423 4.368833 8 6 0 1.309357 -0.111078 3.672190 9 1 0 0.367250 -0.152209 4.200970 10 1 0 2.502876 -0.154370 5.450177 11 1 0 4.650969 -0.062111 4.219502 12 1 0 4.655175 0.037967 1.747851 13 1 0 2.539362 0.052614 0.508671 14 8 0 -1.057850 -0.204579 2.181297 15 6 0 -1.385119 -0.139202 -0.590534 16 6 0 -1.707476 -1.345559 -1.209047 17 6 0 -2.960943 -1.536809 -1.783209 18 6 0 -3.902613 -0.515387 -1.750818 19 6 0 -3.585940 0.695976 -1.140417 20 6 0 -2.337173 0.881788 -0.561459 21 1 0 -2.098550 1.825848 -0.089535 22 1 0 -4.315482 1.495539 -1.113957 23 1 0 -4.876339 -0.658502 -2.201801 24 1 0 -3.196071 -2.478885 -2.261906 25 1 0 -0.974033 -2.142463 -1.245376 26 8 0 0.562406 1.322091 -0.254617 27 1 0 0.522066 1.465679 -1.207243 28 1 0 0.633483 -0.750812 -0.353415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547735 0.000000 3 C 2.607271 1.491885 0.000000 4 C 2.980327 2.535685 1.399313 0.000000 5 C 4.368713 3.803019 2.418866 1.388705 0.000000 6 C 5.223219 4.284575 2.793359 2.408018 1.390361 7 C 5.026683 3.768534 2.419602 2.783856 2.410990 8 C 3.883955 2.485813 1.400777 2.412691 2.780543 9 H 4.197393 2.660318 2.144191 3.388533 3.861641 10 H 5.985375 4.627204 3.399236 3.866020 3.391831 11 H 6.277989 5.366958 3.875808 3.388246 2.146713 12 H 4.982050 4.676053 3.397571 2.143107 1.082072 13 H 2.604365 2.769817 2.158669 1.080092 2.134201 14 O 2.404874 1.215455 2.363907 3.631026 4.781160 15 C 1.508830 2.558443 3.925788 4.472104 5.860011 16 C 2.509286 3.494631 4.777399 5.242743 6.592130 17 C 3.796488 4.697765 6.065510 6.613875 7.970091 18 C 4.306109 5.131229 6.592480 7.255175 8.639333 19 C 3.808684 4.546683 6.007074 6.722274 8.098438 20 C 2.534076 3.291213 4.705330 5.382628 6.750092 21 H 2.742105 3.267777 4.546848 5.240651 6.544442 22 H 4.676195 5.303993 6.738683 7.499179 8.851702 23 H 5.388690 6.180041 7.650100 8.335011 9.717972 24 H 4.655502 5.531909 6.829077 7.322100 8.638231 25 H 2.700982 3.625324 4.678965 4.980801 6.250077 26 O 1.434678 2.365894 2.971998 2.994705 4.263460 27 H 1.960468 3.218045 3.877228 3.734286 4.958308 28 H 1.094582 2.141525 2.796425 2.807479 4.128293 6 7 8 9 10 6 C 0.000000 7 C 1.393487 0.000000 8 C 2.405901 1.385223 0.000000 9 H 3.389592 2.146353 1.081141 0.000000 10 H 2.150407 1.082165 2.141868 2.474151 0.000000 11 H 1.082448 2.150092 3.386490 4.284706 2.477373 12 H 2.147746 3.392386 3.862615 4.943709 4.286794 13 H 3.380494 3.863826 3.398170 4.288717 4.945974 14 O 5.003305 4.183244 2.799138 2.472394 4.833929 15 C 6.649806 6.304123 5.042997 5.101909 7.183797 16 C 7.410645 7.098754 5.869558 5.915814 7.968141 17 C 8.749262 8.352914 7.073158 6.986014 9.169860 18 C 9.363956 8.870810 7.532404 7.333990 9.644426 19 C 8.779070 8.253793 6.912052 6.699071 9.012919 20 C 7.447912 6.982760 5.675099 5.573489 7.787135 21 H 7.178680 6.696409 5.432872 5.329288 7.468788 22 H 9.478996 8.898771 7.558256 7.272654 9.607292 23 H 10.426662 9.898489 8.547882 8.291383 10.642356 24 H 9.427049 9.060241 7.817857 7.738181 9.866996 25 H 7.109242 6.910544 5.789893 5.951709 7.802041 26 O 5.224963 5.216727 4.246378 4.697223 6.204034 27 H 6.030806 6.125490 5.187953 5.647149 7.132280 28 H 5.119442 5.120152 4.131775 4.601264 6.126342 11 12 13 14 15 11 H 0.000000 12 H 2.473679 0.000000 13 H 4.271102 2.452029 0.000000 14 O 6.063430 5.734576 3.975394 0.000000 15 C 7.718597 6.479551 4.080024 2.791850 0.000000 16 C 8.458499 7.151274 4.789684 3.635695 1.393474 17 C 9.805532 8.541285 6.167036 4.594987 2.420538 18 C 10.440974 9.261891 6.850325 4.863209 2.797418 19 C 9.856474 8.757342 6.375949 4.270366 2.417334 20 C 8.519545 7.412009 5.060958 3.215520 1.396306 21 H 8.227283 7.223940 5.001244 3.219063 2.149745 22 H 10.548426 9.528228 7.190538 4.935713 3.396082 23 H 11.504712 10.340917 7.927481 5.830819 3.880009 24 H 10.460663 9.168138 6.854179 5.430148 3.398110 25 H 8.113778 6.738076 4.498776 3.937576 2.147293 26 O 6.216920 4.733879 2.470331 3.299944 2.457859 27 H 6.987957 5.277645 3.001766 4.094887 2.567747 28 H 6.125853 4.605594 2.240772 3.095762 2.122509 16 17 18 19 20 16 C 0.000000 17 C 1.391911 0.000000 18 C 2.408594 1.389638 0.000000 19 C 2.775104 2.406062 1.392937 0.000000 20 C 2.403531 2.780535 2.411903 1.388934 0.000000 21 H 3.385863 3.862605 3.390558 2.143196 1.082083 22 H 3.857793 3.387891 2.149389 1.082696 2.143747 23 H 3.391061 2.148344 1.082594 2.150878 3.392724 24 H 2.146824 1.082563 2.148427 3.389613 3.863075 25 H 1.083658 2.145668 3.388131 3.858732 3.387032 26 O 3.630380 4.787890 5.054833 4.287824 2.948826 27 H 3.588024 4.634439 4.878307 4.180026 2.988848 28 H 2.562405 3.947404 4.752297 4.529469 3.396094 21 22 23 24 25 21 H 0.000000 22 H 2.464412 0.000000 23 H 4.283663 2.477470 0.000000 24 H 4.945147 4.285663 2.478045 0.000000 25 H 4.283457 4.941418 4.283093 2.466570 0.000000 26 O 2.713248 4.956040 6.106899 5.709884 3.917318 27 H 2.871693 4.838539 5.885920 5.522358 3.906207 28 H 3.764679 5.487874 5.812330 4.614548 2.305731 26 27 28 26 O 0.000000 27 H 0.964231 0.000000 28 H 2.076473 2.377870 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.476707 -0.706231 -0.048056 2 6 0 0.481206 0.509182 -0.022415 3 6 0 1.948019 0.247015 0.051383 4 6 0 2.477961 -1.044578 0.146395 5 6 0 3.851219 -1.235821 0.224431 6 6 0 4.709864 -0.142466 0.204263 7 6 0 4.193040 1.147830 0.105103 8 6 0 2.823350 1.340402 0.029538 9 1 0 2.413232 2.337838 -0.046549 10 1 0 4.860463 1.999489 0.087640 11 1 0 5.779966 -0.294151 0.264001 12 1 0 4.251118 -2.238493 0.299325 13 1 0 1.826117 -1.905764 0.154033 14 8 0 0.040924 1.642083 -0.018093 15 6 0 -1.935213 -0.329281 0.037014 16 6 0 -2.619721 -0.492661 1.239730 17 6 0 -3.964880 -0.150385 1.343708 18 6 0 -4.640976 0.351791 0.238353 19 6 0 -3.965758 0.511826 -0.969431 20 6 0 -2.621511 0.176740 -1.068702 21 1 0 -2.104034 0.303536 -2.010532 22 1 0 -4.488375 0.901115 -1.834044 23 1 0 -5.688796 0.613254 0.313973 24 1 0 -4.483753 -0.284826 2.284260 25 1 0 -2.100079 -0.892333 2.102604 26 8 0 -0.144661 -1.413023 -1.251589 27 1 0 -0.762574 -2.147158 -1.346302 28 1 0 -0.232743 -1.325157 0.821153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6695991 0.2525175 0.2430144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.2821988105 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.06D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 4.17D-07 NBFU= 503 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 0.036468 0.002425 -0.000753 Ang= 4.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.036029 -0.000912 -0.000443 Ang= 4.13 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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 491. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1812 491. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 491. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1254 9. Error on total polarization charges = 0.01814 SCF Done: E(RB3LYP) = -691.368776790 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000338016 0.003314827 0.000866331 2 6 0.000815339 -0.003927730 -0.000681480 3 6 -0.000127844 0.001883101 -0.000283751 4 6 0.000646118 -0.000878356 -0.000644577 5 6 0.000202691 -0.000336621 0.000071699 6 6 0.000344893 0.000187859 0.000537402 7 6 0.000437347 -0.000131606 0.000317110 8 6 -0.000636519 -0.000023820 -0.000174997 9 1 -0.000758959 -0.000010960 0.000134392 10 1 -0.000025298 -0.000013419 0.000704768 11 1 0.000587730 0.000010524 0.000438568 12 1 0.000579943 -0.000022777 -0.000376293 13 1 -0.000184410 0.000246111 -0.000084595 14 8 -0.001253571 0.000624834 0.000822967 15 6 0.000054219 0.000145840 0.000330255 16 6 -0.000252744 -0.000333590 -0.000115930 17 6 0.000254403 -0.000404078 -0.000055413 18 6 -0.000369240 0.000331106 -0.000066822 19 6 -0.000446742 -0.000121312 -0.000161012 20 6 0.000524495 0.000309389 0.000123306 21 1 0.000442770 0.000504942 0.000399923 22 1 -0.000408258 0.000493790 0.000054515 23 1 -0.000583531 -0.000070864 -0.000256443 24 1 -0.000134884 -0.000584815 -0.000270324 25 1 0.000518764 -0.000480769 -0.000051033 26 8 -0.001603664 0.000636281 0.000374728 27 1 0.000364204 0.000079242 -0.001790796 28 1 0.000674735 -0.001427129 -0.000162494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927730 RMS 0.000791594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730502 RMS 0.000682690 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.08D-04 DEPred=-3.39D-04 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 4.2426D-01 1.0556D+00 Trust test= 6.12D-01 RLast= 3.52D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00393 0.00703 0.01101 0.01493 Eigenvalues --- 0.01772 0.02027 0.02083 0.02098 0.02113 Eigenvalues --- 0.02121 0.02124 0.02126 0.02134 0.02138 Eigenvalues --- 0.02142 0.02144 0.02147 0.02148 0.02153 Eigenvalues --- 0.02156 0.02169 0.03754 0.05821 0.06220 Eigenvalues --- 0.08491 0.15714 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16021 0.16254 0.19144 0.21097 0.21993 Eigenvalues --- 0.22000 0.22004 0.22056 0.23362 0.23484 Eigenvalues --- 0.24651 0.25000 0.25040 0.27235 0.30055 Eigenvalues --- 0.31299 0.32943 0.34074 0.35047 0.35171 Eigenvalues --- 0.35183 0.35187 0.35196 0.35204 0.35294 Eigenvalues --- 0.35367 0.35585 0.37248 0.40612 0.41483 Eigenvalues --- 0.41840 0.41913 0.41961 0.45256 0.45607 Eigenvalues --- 0.45728 0.46237 0.46285 0.46315 0.46768 Eigenvalues --- 0.51421 0.57429 0.96973 RFO step: Lambda=-2.90241873D-04 EMin= 2.47846341D-03 Quartic linear search produced a step of -0.24850. Iteration 1 RMS(Cart)= 0.05405735 RMS(Int)= 0.00075163 Iteration 2 RMS(Cart)= 0.00146327 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92480 0.00094 0.00136 -0.00172 -0.00036 2.92443 R2 2.85128 0.00042 0.00044 -0.00050 -0.00006 2.85121 R3 2.71115 0.00041 0.00104 -0.00248 -0.00144 2.70971 R4 2.06846 0.00149 0.00130 -0.00110 0.00020 2.06866 R5 2.81925 0.00125 0.00084 0.00002 0.00086 2.82011 R6 2.29688 0.00142 0.00035 -0.00016 0.00019 2.29706 R7 2.64432 0.00120 0.00035 0.00060 0.00095 2.64527 R8 2.64709 0.00071 0.00054 -0.00071 -0.00018 2.64691 R9 2.62427 0.00139 0.00044 0.00051 0.00094 2.62521 R10 2.04108 0.00009 0.00023 -0.00074 -0.00051 2.04057 R11 2.62740 0.00123 0.00051 0.00005 0.00056 2.62796 R12 2.04482 0.00069 0.00043 -0.00014 0.00028 2.04510 R13 2.63331 0.00070 0.00016 0.00032 0.00047 2.63378 R14 2.04553 0.00073 0.00041 -0.00001 0.00040 2.04593 R15 2.61769 0.00131 0.00037 0.00050 0.00086 2.61856 R16 2.04499 0.00070 0.00045 -0.00017 0.00027 2.04527 R17 2.04306 0.00073 0.00036 0.00015 0.00051 2.04357 R18 2.63328 0.00107 0.00008 0.00109 0.00117 2.63446 R19 2.63864 0.00039 0.00077 -0.00196 -0.00118 2.63745 R20 2.63033 0.00076 0.00027 0.00013 0.00040 2.63073 R21 2.04782 0.00071 0.00044 -0.00015 0.00029 2.04811 R22 2.62604 0.00123 0.00038 0.00043 0.00081 2.62685 R23 2.04575 0.00066 0.00036 0.00001 0.00037 2.04612 R24 2.63227 0.00077 0.00023 0.00023 0.00046 2.63273 R25 2.04581 0.00064 0.00038 -0.00009 0.00029 2.04609 R26 2.62470 0.00113 0.00015 0.00097 0.00112 2.62582 R27 2.04600 0.00064 0.00039 -0.00012 0.00027 2.04627 R28 2.04484 0.00071 0.00026 0.00044 0.00070 2.04554 R29 1.82213 0.00177 0.00105 -0.00116 -0.00011 1.82202 A1 1.98357 -0.00112 0.00003 -0.00460 -0.00458 1.97898 A2 1.83126 0.00235 0.00363 -0.00225 0.00137 1.83263 A3 1.86809 -0.00052 -0.00221 0.00406 0.00184 1.86993 A4 1.97588 -0.00155 -0.00242 0.00172 -0.00070 1.97519 A5 1.88803 0.00059 0.00037 -0.00183 -0.00146 1.88658 A6 1.91347 0.00033 0.00065 0.00335 0.00399 1.91747 A7 2.06160 0.00273 0.00130 0.00422 0.00542 2.06702 A8 2.10344 -0.00127 -0.00018 -0.00283 -0.00310 2.10034 A9 2.11737 -0.00143 -0.00113 -0.00044 -0.00167 2.11571 A10 2.13875 0.00221 0.00175 0.00075 0.00251 2.14127 A11 2.06741 -0.00196 -0.00219 0.00126 -0.00091 2.06650 A12 2.07701 -0.00025 0.00037 -0.00201 -0.00164 2.07538 A13 2.10068 -0.00011 -0.00065 0.00173 0.00107 2.10175 A14 2.10351 -0.00013 -0.00153 0.00405 0.00252 2.10603 A15 2.07898 0.00024 0.00215 -0.00573 -0.00358 2.07541 A16 2.09623 0.00023 0.00041 -0.00041 0.00000 2.09624 A17 2.09088 -0.00015 -0.00027 0.00023 -0.00004 2.09084 A18 2.09607 -0.00008 -0.00015 0.00017 0.00003 2.09610 A19 2.09455 -0.00024 0.00004 -0.00087 -0.00083 2.09372 A20 2.09385 0.00020 0.00007 0.00051 0.00059 2.09444 A21 2.09478 0.00004 -0.00012 0.00036 0.00025 2.09503 A22 2.09362 -0.00001 -0.00022 0.00053 0.00031 2.09393 A23 2.09569 0.00002 0.00009 -0.00012 -0.00003 2.09566 A24 2.09387 -0.00002 0.00013 -0.00041 -0.00028 2.09359 A25 2.10426 0.00038 0.00004 0.00104 0.00108 2.10534 A26 2.07622 -0.00045 -0.00127 0.00237 0.00111 2.07733 A27 2.10270 0.00007 0.00122 -0.00341 -0.00218 2.10052 A28 2.08772 0.00075 0.00165 -0.00319 -0.00154 2.08618 A29 2.11883 -0.00093 -0.00187 0.00343 0.00156 2.12038 A30 2.07662 0.00019 0.00019 -0.00020 -0.00000 2.07662 A31 2.10641 -0.00009 -0.00018 0.00031 0.00013 2.10654 A32 2.08857 0.00001 -0.00024 0.00072 0.00048 2.08904 A33 2.08821 0.00008 0.00042 -0.00103 -0.00061 2.08760 A34 2.09397 -0.00005 -0.00000 -0.00003 -0.00004 2.09393 A35 2.09159 0.00001 0.00005 -0.00019 -0.00015 2.09144 A36 2.09759 0.00004 -0.00004 0.00023 0.00018 2.09778 A37 2.08906 -0.00001 0.00025 -0.00072 -0.00047 2.08859 A38 2.09742 0.00002 -0.00011 0.00041 0.00029 2.09771 A39 2.09670 -0.00001 -0.00013 0.00031 0.00018 2.09688 A40 2.09833 -0.00002 -0.00019 0.00051 0.00033 2.09866 A41 2.09411 0.00006 0.00003 0.00011 0.00014 2.09424 A42 2.09075 -0.00003 0.00016 -0.00062 -0.00046 2.09028 A43 2.10195 -0.00002 -0.00007 0.00012 0.00005 2.10200 A44 2.09054 -0.00032 -0.00097 0.00177 0.00081 2.09135 A45 2.09068 0.00034 0.00103 -0.00189 -0.00086 2.08982 A46 1.88512 0.00004 -0.00018 0.00103 0.00086 1.88597 D1 3.02547 0.00027 -0.02722 0.00990 -0.01732 3.00815 D2 -0.07451 -0.00039 -0.02682 -0.01560 -0.04242 -0.11692 D3 -1.09016 -0.00070 -0.02766 0.00761 -0.02006 -1.11022 D4 2.09305 -0.00136 -0.02726 -0.01789 -0.04515 2.04790 D5 0.94219 0.00056 -0.02621 0.01219 -0.01401 0.92818 D6 -2.15778 -0.00010 -0.02581 -0.01331 -0.03911 -2.19689 D7 -1.80338 0.00073 -0.01290 0.04904 0.03613 -1.76724 D8 1.34340 0.00071 -0.01000 0.03952 0.02952 1.37291 D9 2.39270 -0.00038 -0.01590 0.05414 0.03823 2.43093 D10 -0.74371 -0.00040 -0.01300 0.04461 0.03161 -0.71210 D11 0.26850 -0.00021 -0.01541 0.05006 0.03465 0.30315 D12 -2.86791 -0.00023 -0.01250 0.04053 0.02804 -2.83988 D13 -3.06915 0.00022 0.01790 -0.06804 -0.05014 -3.11929 D14 -0.89672 -0.00049 0.01898 -0.07432 -0.05534 -0.95206 D15 1.21315 -0.00055 0.01828 -0.07311 -0.05483 1.15832 D16 -0.04140 -0.00098 0.01318 -0.10434 -0.09116 -0.13256 D17 3.10464 -0.00057 0.01871 -0.10384 -0.08513 3.01951 D18 3.05823 -0.00032 0.01281 -0.07868 -0.06587 2.99235 D19 -0.07892 0.00009 0.01833 -0.07818 -0.05984 -0.13876 D20 -3.13157 0.00034 0.00365 0.00105 0.00468 -3.12689 D21 0.01651 0.00037 0.00659 -0.00700 -0.00043 0.01609 D22 0.00555 -0.00007 -0.00194 0.00056 -0.00138 0.00417 D23 -3.12955 -0.00005 0.00100 -0.00749 -0.00648 -3.13603 D24 3.13372 -0.00025 -0.00382 0.00226 -0.00157 3.13215 D25 -0.00711 -0.00026 -0.00337 -0.00018 -0.00356 -0.01066 D26 -0.00358 0.00014 0.00148 0.00273 0.00422 0.00063 D27 3.13877 0.00013 0.00194 0.00030 0.00223 3.14100 D28 -0.00358 -0.00005 0.00115 -0.00391 -0.00277 -0.00635 D29 3.13978 0.00000 0.00082 -0.00164 -0.00082 3.13896 D30 3.13161 -0.00008 -0.00179 0.00406 0.00227 3.13388 D31 -0.00821 -0.00003 -0.00212 0.00633 0.00421 -0.00400 D32 -0.00043 0.00012 0.00013 0.00399 0.00413 0.00369 D33 -3.14029 0.00005 -0.00102 0.00436 0.00334 -3.13696 D34 3.13938 0.00007 0.00046 0.00172 0.00218 3.14156 D35 -0.00048 -0.00001 -0.00069 0.00208 0.00139 0.00091 D36 0.00240 -0.00006 -0.00059 -0.00072 -0.00131 0.00109 D37 -3.13980 -0.00007 -0.00108 0.00001 -0.00108 -3.14088 D38 -3.14092 0.00001 0.00056 -0.00108 -0.00052 -3.14144 D39 0.00006 -0.00000 0.00008 -0.00036 -0.00029 -0.00023 D40 -0.00037 -0.00007 -0.00023 -0.00266 -0.00289 -0.00325 D41 3.14045 -0.00006 -0.00069 -0.00018 -0.00088 3.13958 D42 -3.14135 -0.00006 0.00026 -0.00338 -0.00312 3.13871 D43 -0.00053 -0.00005 -0.00021 -0.00090 -0.00111 -0.00164 D44 3.13997 -0.00003 0.00275 -0.00956 -0.00682 3.13316 D45 -0.00392 -0.00004 0.00278 -0.01001 -0.00723 -0.01115 D46 -0.00667 -0.00002 -0.00010 -0.00026 -0.00036 -0.00703 D47 3.13261 -0.00003 -0.00007 -0.00070 -0.00077 3.13184 D48 3.13667 0.00005 -0.00252 0.00945 0.00693 -3.13959 D49 0.00095 0.00000 -0.00294 0.00935 0.00641 0.00736 D50 0.00022 0.00003 0.00035 -0.00000 0.00035 0.00057 D51 -3.13549 -0.00001 -0.00007 -0.00010 -0.00017 -3.13567 D52 0.00747 -0.00000 -0.00008 0.00027 0.00018 0.00766 D53 3.13950 0.00001 0.00000 0.00030 0.00030 3.13980 D54 -3.13181 0.00001 -0.00011 0.00071 0.00059 -3.13122 D55 0.00021 0.00002 -0.00003 0.00074 0.00071 0.00092 D56 -0.00175 0.00000 0.00002 -0.00001 0.00001 -0.00174 D57 3.13495 0.00002 0.00007 0.00020 0.00027 3.13522 D58 -3.13374 -0.00001 -0.00007 -0.00004 -0.00010 -3.13385 D59 0.00296 0.00000 -0.00002 0.00017 0.00016 0.00312 D60 -0.00466 0.00002 0.00023 -0.00025 -0.00002 -0.00468 D61 3.13981 0.00002 0.00028 -0.00046 -0.00018 3.13962 D62 -3.14136 0.00000 0.00018 -0.00046 -0.00028 3.14154 D63 0.00310 0.00000 0.00023 -0.00067 -0.00044 0.00266 D64 0.00543 -0.00003 -0.00042 0.00026 -0.00016 0.00527 D65 3.14115 0.00001 -0.00000 0.00037 0.00036 3.14151 D66 -3.13903 -0.00003 -0.00047 0.00047 0.00000 -3.13902 D67 -0.00331 0.00001 -0.00005 0.00058 0.00053 -0.00278 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.247492 0.001800 NO RMS Displacement 0.054304 0.001200 NO Predicted change in Energy=-1.751253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021913 0.091912 0.018332 2 6 0 -0.011120 -0.074804 1.556832 3 6 0 1.303577 -0.068748 2.262955 4 6 0 2.527014 -0.074558 1.582769 5 6 0 3.723866 -0.086120 2.287963 6 6 0 3.714169 -0.084374 3.678586 7 6 0 2.501888 -0.075465 4.366190 8 6 0 1.307530 -0.069668 3.663632 9 1 0 0.363409 -0.064629 4.190944 10 1 0 2.492243 -0.073421 5.448454 11 1 0 4.647945 -0.089050 4.226486 12 1 0 4.663916 -0.093000 1.751807 13 1 0 2.557092 -0.068855 0.503382 14 8 0 -1.052599 -0.224169 2.165587 15 6 0 -1.384370 -0.112769 -0.596719 16 6 0 -1.682440 -1.324224 -1.218838 17 6 0 -2.935112 -1.542846 -1.785424 18 6 0 -3.900811 -0.543925 -1.742130 19 6 0 -3.608117 0.672017 -1.128317 20 6 0 -2.359569 0.884886 -0.556831 21 1 0 -2.140918 1.832792 -0.082101 22 1 0 -4.355848 1.454456 -1.093206 23 1 0 -4.874260 -0.708043 -2.186880 24 1 0 -3.150998 -2.488477 -2.266614 25 1 0 -0.930666 -2.103587 -1.264450 26 8 0 0.512271 1.401668 -0.216839 27 1 0 0.506661 1.560412 -1.167838 28 1 0 0.653879 -0.664747 -0.392900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547544 0.000000 3 C 2.611717 1.492339 0.000000 4 C 2.995363 2.538266 1.399816 0.000000 5 C 4.383352 3.805890 2.420480 1.389204 0.000000 6 C 5.233244 4.287156 2.795569 2.408710 1.390659 7 C 5.030055 3.769310 2.420660 2.783535 2.410886 8 C 3.883522 2.485452 1.400684 2.411879 2.780542 9 H 4.193289 2.660625 2.145012 3.388785 3.861926 10 H 5.986196 4.627262 3.400052 3.865842 3.392014 11 H 6.288790 5.369743 3.878230 3.389366 2.147511 12 H 4.999612 4.679135 3.399078 2.143657 1.082222 13 H 2.629141 2.775879 2.160415 1.079821 2.132226 14 O 2.402692 1.215554 2.363303 3.629833 4.780026 15 C 1.508798 2.554416 3.924886 4.477784 5.866529 16 C 2.508661 3.472565 4.755565 5.208662 6.561912 17 C 3.796406 4.677130 6.043907 6.582963 7.940813 18 C 4.306897 5.121808 6.584235 7.252047 8.636372 19 C 3.809487 4.550402 6.014499 6.748866 8.124267 20 C 2.534612 3.302089 4.720090 5.420065 6.785564 21 H 2.744255 3.295613 4.580359 5.310307 6.610228 22 H 4.677075 5.313943 6.753744 7.541386 8.893112 23 H 5.389634 6.169806 7.640379 8.330090 9.712815 24 H 4.655164 5.504851 6.798185 7.272177 8.589484 25 H 2.700292 3.594601 4.644889 4.917231 6.193099 26 O 1.433917 2.366393 2.989593 3.078477 4.336114 27 H 1.960327 3.219605 3.880667 3.784282 5.000403 28 H 1.094687 2.142828 2.798372 2.785717 4.116631 6 7 8 9 10 6 C 0.000000 7 C 1.393737 0.000000 8 C 2.406730 1.385681 0.000000 9 H 3.389763 2.145675 1.081410 0.000000 10 H 2.150733 1.082309 2.142229 2.472518 0.000000 11 H 1.082661 2.150642 3.387558 4.284753 2.478003 12 H 2.148156 3.392591 3.862764 4.944143 4.287393 13 H 3.379496 3.863208 3.398321 4.290732 4.945499 14 O 5.003077 4.183197 2.799682 2.476409 4.833823 15 C 6.653881 6.303559 5.039720 5.096937 7.181490 16 C 7.392251 7.089466 5.861088 5.919276 7.965254 17 C 8.729002 8.340055 7.061337 6.984435 9.162116 18 C 9.358593 8.861466 7.521569 7.322204 9.633121 19 C 8.791719 8.251091 6.904815 6.679087 9.001333 20 C 7.467832 6.985140 5.671958 5.554958 7.779581 21 H 7.218056 6.707040 5.435225 5.303845 7.462364 22 H 9.500693 8.897988 7.551445 7.245774 9.592918 23 H 10.418914 9.886882 8.535253 8.277910 10.628567 24 H 9.394446 9.042777 7.803648 7.741198 9.859053 25 H 7.077098 6.899261 5.782071 5.966013 7.803907 26 O 5.256882 5.210053 4.225557 4.647660 6.179946 27 H 6.039971 6.105939 5.161556 5.601591 7.098399 28 H 5.126325 5.139195 4.151727 4.632078 6.152289 11 12 13 14 15 11 H 0.000000 12 H 2.474734 0.000000 13 H 4.270080 2.449052 0.000000 14 O 6.063148 5.732971 3.977049 0.000000 15 C 7.723516 6.488275 4.092343 2.784389 0.000000 16 C 8.441030 7.114553 4.745063 3.614022 1.394095 17 C 9.785670 8.506425 6.129892 4.570914 2.421351 18 C 10.436116 9.260965 6.853650 4.846113 2.798274 19 C 9.869940 8.792434 6.420369 4.264227 2.417341 20 C 8.540136 7.457574 5.119299 3.217101 1.395679 21 H 8.267168 7.306001 5.101995 3.235371 2.149978 22 H 10.571179 9.583572 7.256604 4.934467 3.395935 23 H 11.497252 10.337713 7.929127 5.812332 3.881017 24 H 10.427900 9.108177 6.790415 5.401368 3.399045 25 H 8.082675 6.666304 4.407926 3.913086 2.148271 26 O 6.250535 4.831744 2.619628 3.281482 2.456639 27 H 6.997835 5.342365 3.106727 4.089957 2.588766 28 H 6.133736 4.583345 2.186464 3.106773 2.121481 16 17 18 19 20 16 C 0.000000 17 C 1.392121 0.000000 18 C 2.409123 1.390069 0.000000 19 C 2.775141 2.406313 1.393180 0.000000 20 C 2.403524 2.781110 2.412854 1.389526 0.000000 21 H 3.386609 3.863545 3.391416 2.143511 1.082452 22 H 3.857973 3.388432 2.149811 1.082841 2.144117 23 H 3.391828 2.149036 1.082746 2.151334 3.393840 24 H 2.147087 1.082760 2.149089 3.390191 3.863844 25 H 1.083813 2.145611 3.388582 3.858919 3.387250 26 O 3.640226 4.797402 5.058373 4.282614 2.937707 27 H 3.621587 4.675193 4.917709 4.209776 3.007481 28 H 2.564268 3.948549 4.751865 4.526852 3.392508 21 22 23 24 25 21 H 0.000000 22 H 2.464018 0.000000 23 H 4.284518 2.478160 0.000000 24 H 4.946283 4.286638 2.479099 0.000000 25 H 4.284593 4.941747 4.283731 2.466241 0.000000 26 O 2.691363 4.946654 6.111191 5.723141 3.932730 27 H 2.874490 4.864236 5.927786 5.565904 3.937021 28 H 3.761009 5.484416 5.812105 4.616696 2.310983 26 27 28 26 O 0.000000 27 H 0.964173 0.000000 28 H 2.078731 2.360834 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.479208 -0.711620 -0.132043 2 6 0 0.478000 0.496180 0.008901 3 6 0 1.946131 0.235779 0.071015 4 6 0 2.481845 -1.054200 0.162922 5 6 0 3.856452 -1.241501 0.235451 6 6 0 4.712105 -0.145546 0.209531 7 6 0 4.189848 1.143186 0.115086 8 6 0 2.818615 1.331304 0.048417 9 1 0 2.406727 2.328641 -0.023103 10 1 0 4.854149 1.997385 0.094101 11 1 0 5.783307 -0.293692 0.261820 12 1 0 4.259594 -2.243157 0.308710 13 1 0 1.835621 -1.919185 0.177372 14 8 0 0.034663 1.625498 0.084160 15 6 0 -1.935617 -0.340123 -0.000386 16 6 0 -2.600374 -0.581388 1.201026 17 6 0 -3.941242 -0.239129 1.352466 18 6 0 -4.633414 0.341358 0.295950 19 6 0 -3.977856 0.579210 -0.910126 20 6 0 -2.637390 0.243637 -1.056160 21 1 0 -2.136142 0.431991 -1.996891 22 1 0 -4.512475 1.029461 -1.737169 23 1 0 -5.677951 0.603537 0.407949 24 1 0 -4.444250 -0.434373 2.291205 25 1 0 -2.068991 -1.042530 2.025424 26 8 0 -0.158007 -1.293485 -1.402627 27 1 0 -0.746782 -2.043570 -1.545265 28 1 0 -0.233430 -1.413493 0.671266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6604134 0.2522185 0.2435784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.8846554842 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.25D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999614 -0.027771 -0.000835 -0.000325 Ang= -3.18 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= 14705388. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 351. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1505 752. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 351. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2188 1024. Error on total polarization charges = 0.01813 SCF Done: E(RB3LYP) = -691.368949452 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.000498776 0.002383079 0.000443190 2 6 0.000253705 -0.001370658 -0.000197432 3 6 0.000339115 0.000885604 -0.000702607 4 6 0.000189243 -0.000279371 -0.000239469 5 6 -0.000051535 -0.000078209 0.000054145 6 6 0.000041782 0.000017279 0.000424372 7 6 0.000496512 -0.000032806 0.000041573 8 6 -0.000590792 -0.000098735 0.000329462 9 1 -0.000676060 0.000030110 -0.000113956 10 1 -0.000044803 0.000052355 0.000589278 11 1 0.000451818 -0.000031075 0.000314148 12 1 0.000446559 -0.000079605 -0.000340649 13 1 -0.000433431 0.000323513 -0.000740994 14 8 -0.000829510 0.000001406 0.001055036 15 6 -0.000160789 -0.000739826 0.000114376 16 6 -0.000485433 -0.000081253 -0.000229964 17 6 0.000396900 -0.000254747 0.000020709 18 6 -0.000225758 0.000437308 0.000094526 19 6 -0.000286706 -0.000302994 -0.000261218 20 6 0.000012893 0.000668260 0.000081652 21 1 0.000490532 0.000200486 0.000279526 22 1 -0.000368388 0.000399592 0.000046544 23 1 -0.000478772 -0.000073464 -0.000222040 24 1 -0.000111483 -0.000463325 -0.000231237 25 1 0.000505418 -0.000410198 0.000002845 26 8 -0.000449080 -0.000285242 0.001533671 27 1 0.000361801 0.000070482 -0.001767317 28 1 0.000707486 -0.000887966 -0.000378170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383079 RMS 0.000553071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001751337 RMS 0.000397893 Search for a local minimum. Step number 5 out of a maximum of 152 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 3 2 4 5 DE= -1.73D-04 DEPred=-1.75D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 7.1352D-01 6.3980D-01 Trust test= 9.86D-01 RLast= 2.13D-01 DXMaxT set to 6.40D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00460 0.00744 0.01135 0.01511 Eigenvalues --- 0.01763 0.02040 0.02089 0.02098 0.02113 Eigenvalues --- 0.02121 0.02124 0.02127 0.02134 0.02138 Eigenvalues --- 0.02140 0.02144 0.02147 0.02149 0.02156 Eigenvalues --- 0.02157 0.02169 0.03722 0.05944 0.06275 Eigenvalues --- 0.08552 0.15951 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16091 0.16406 0.19207 0.21046 0.21997 Eigenvalues --- 0.22000 0.22003 0.22101 0.23480 0.23608 Eigenvalues --- 0.24983 0.25011 0.25980 0.27541 0.30463 Eigenvalues --- 0.31496 0.33470 0.34089 0.35049 0.35172 Eigenvalues --- 0.35183 0.35187 0.35196 0.35205 0.35303 Eigenvalues --- 0.35366 0.35892 0.36138 0.40612 0.41558 Eigenvalues --- 0.41850 0.41913 0.42037 0.45342 0.45635 Eigenvalues --- 0.45717 0.46226 0.46292 0.46413 0.46746 Eigenvalues --- 0.48774 0.54046 0.96319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.07705134D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33167 -0.33167 Iteration 1 RMS(Cart)= 0.02062937 RMS(Int)= 0.00019152 Iteration 2 RMS(Cart)= 0.00053733 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92443 0.00053 -0.00012 0.00143 0.00131 2.92575 R2 2.85121 0.00085 -0.00002 0.00257 0.00255 2.85376 R3 2.70971 -0.00019 -0.00048 -0.00093 -0.00141 2.70830 R4 2.06866 0.00119 0.00007 0.00292 0.00299 2.07164 R5 2.82011 -0.00003 0.00028 -0.00056 -0.00027 2.81984 R6 2.29706 0.00124 0.00006 0.00108 0.00114 2.29821 R7 2.64527 0.00027 0.00032 0.00028 0.00059 2.64586 R8 2.64691 0.00051 -0.00006 0.00079 0.00073 2.64764 R9 2.62521 0.00078 0.00031 0.00133 0.00164 2.62686 R10 2.04057 0.00073 -0.00017 0.00187 0.00170 2.04226 R11 2.62796 0.00107 0.00019 0.00199 0.00217 2.63014 R12 2.04510 0.00056 0.00009 0.00129 0.00138 2.04649 R13 2.63378 0.00055 0.00016 0.00100 0.00115 2.63493 R14 2.04593 0.00055 0.00013 0.00127 0.00141 2.04734 R15 2.61856 0.00092 0.00029 0.00164 0.00193 2.62049 R16 2.04527 0.00059 0.00009 0.00138 0.00147 2.04673 R17 2.04357 0.00053 0.00017 0.00126 0.00143 2.04499 R18 2.63446 0.00068 0.00039 0.00127 0.00166 2.63611 R19 2.63745 0.00055 -0.00039 0.00078 0.00038 2.63784 R20 2.63073 0.00042 0.00013 0.00067 0.00080 2.63153 R21 2.04811 0.00065 0.00010 0.00155 0.00165 2.04976 R22 2.62685 0.00100 0.00027 0.00185 0.00212 2.62897 R23 2.04612 0.00053 0.00012 0.00124 0.00137 2.04749 R24 2.63273 0.00040 0.00015 0.00061 0.00076 2.63349 R25 2.04609 0.00053 0.00010 0.00124 0.00134 2.04743 R26 2.62582 0.00081 0.00037 0.00153 0.00190 2.62773 R27 2.04627 0.00054 0.00009 0.00128 0.00137 2.04764 R28 2.04554 0.00040 0.00023 0.00090 0.00114 2.04667 R29 1.82202 0.00175 -0.00004 0.00274 0.00271 1.82473 A1 1.97898 -0.00016 -0.00152 -0.00004 -0.00157 1.97741 A2 1.83263 0.00047 0.00046 0.00163 0.00208 1.83471 A3 1.86993 -0.00024 0.00061 -0.00174 -0.00113 1.86880 A4 1.97519 -0.00019 -0.00023 0.00104 0.00081 1.97599 A5 1.88658 0.00019 -0.00048 0.00008 -0.00041 1.88617 A6 1.91747 -0.00009 0.00132 -0.00115 0.00017 1.91764 A7 2.06702 -0.00055 0.00180 -0.00278 -0.00101 2.06601 A8 2.10034 0.00083 -0.00103 0.00346 0.00240 2.10274 A9 2.11571 -0.00027 -0.00055 -0.00078 -0.00136 2.11434 A10 2.14127 0.00029 0.00083 0.00036 0.00117 2.14244 A11 2.06650 -0.00076 -0.00030 -0.00207 -0.00239 2.06411 A12 2.07538 0.00047 -0.00054 0.00165 0.00110 2.07647 A13 2.10175 -0.00032 0.00036 -0.00125 -0.00089 2.10086 A14 2.10603 -0.00030 0.00084 -0.00154 -0.00071 2.10532 A15 2.07541 0.00063 -0.00119 0.00279 0.00160 2.07700 A16 2.09624 0.00010 0.00000 0.00041 0.00041 2.09664 A17 2.09084 -0.00013 -0.00001 -0.00067 -0.00068 2.09016 A18 2.09610 0.00003 0.00001 0.00026 0.00027 2.09637 A19 2.09372 -0.00003 -0.00028 0.00005 -0.00023 2.09348 A20 2.09444 0.00005 0.00019 0.00021 0.00040 2.09484 A21 2.09503 -0.00003 0.00008 -0.00025 -0.00017 2.09486 A22 2.09393 -0.00010 0.00010 -0.00027 -0.00017 2.09376 A23 2.09566 0.00009 -0.00001 0.00039 0.00038 2.09604 A24 2.09359 0.00001 -0.00009 -0.00012 -0.00021 2.09338 A25 2.10534 -0.00013 0.00036 -0.00060 -0.00024 2.10510 A26 2.07733 -0.00038 0.00037 -0.00183 -0.00147 2.07586 A27 2.10052 0.00050 -0.00072 0.00243 0.00171 2.10223 A28 2.08618 0.00084 -0.00051 0.00256 0.00205 2.08823 A29 2.12038 -0.00095 0.00052 -0.00286 -0.00234 2.11804 A30 2.07662 0.00011 -0.00000 0.00030 0.00030 2.07692 A31 2.10654 -0.00007 0.00004 -0.00025 -0.00021 2.10633 A32 2.08904 -0.00005 0.00016 -0.00028 -0.00012 2.08893 A33 2.08760 0.00012 -0.00020 0.00053 0.00032 2.08792 A34 2.09393 0.00000 -0.00001 0.00005 0.00004 2.09397 A35 2.09144 0.00000 -0.00005 -0.00002 -0.00007 2.09137 A36 2.09778 -0.00000 0.00006 -0.00004 0.00002 2.09780 A37 2.08859 0.00004 -0.00016 0.00009 -0.00007 2.08852 A38 2.09771 -0.00001 0.00010 -0.00001 0.00009 2.09780 A39 2.09688 -0.00002 0.00006 -0.00008 -0.00002 2.09686 A40 2.09866 -0.00006 0.00011 -0.00017 -0.00006 2.09860 A41 2.09424 0.00005 0.00005 0.00023 0.00028 2.09452 A42 2.09028 0.00001 -0.00015 -0.00007 -0.00022 2.09007 A43 2.10200 -0.00002 0.00002 -0.00003 -0.00001 2.10199 A44 2.09135 -0.00045 0.00027 -0.00236 -0.00209 2.08926 A45 2.08982 0.00047 -0.00028 0.00239 0.00210 2.09192 A46 1.88597 -0.00010 0.00028 -0.00029 -0.00000 1.88597 D1 3.00815 0.00019 -0.00574 0.03397 0.02822 3.03637 D2 -0.11692 -0.00001 -0.01407 0.04046 0.02639 -0.09053 D3 -1.11022 0.00020 -0.00665 0.03638 0.02973 -1.08049 D4 2.04790 -0.00001 -0.01498 0.04288 0.02790 2.07580 D5 0.92818 0.00021 -0.00465 0.03506 0.03041 0.95859 D6 -2.19689 0.00001 -0.01297 0.04155 0.02858 -2.16831 D7 -1.76724 0.00020 0.01198 0.01077 0.02275 -1.74449 D8 1.37291 0.00028 0.00979 0.01472 0.02451 1.39742 D9 2.43093 -0.00017 0.01268 0.00789 0.02057 2.45150 D10 -0.71210 -0.00009 0.01049 0.01185 0.02233 -0.68977 D11 0.30315 -0.00007 0.01149 0.00862 0.02012 0.32327 D12 -2.83988 0.00001 0.00930 0.01258 0.02188 -2.81800 D13 -3.11929 -0.00028 -0.01663 -0.02975 -0.04638 3.11752 D14 -0.95206 -0.00026 -0.01836 -0.02802 -0.04638 -0.99844 D15 1.15832 -0.00020 -0.01818 -0.02805 -0.04623 1.11209 D16 -0.13256 -0.00011 -0.03024 -0.00351 -0.03374 -0.16631 D17 3.01951 0.00003 -0.02824 0.00353 -0.02471 2.99480 D18 2.99235 0.00010 -0.02185 -0.01002 -0.03186 2.96049 D19 -0.13876 0.00024 -0.01985 -0.00298 -0.02283 -0.16159 D20 -3.12689 0.00021 0.00155 0.00901 0.01057 -3.11632 D21 0.01609 0.00026 -0.00014 0.01005 0.00991 0.02600 D22 0.00417 0.00006 -0.00046 0.00191 0.00145 0.00562 D23 -3.13603 0.00011 -0.00215 0.00295 0.00080 -3.13524 D24 3.13215 -0.00015 -0.00052 -0.00647 -0.00698 3.12517 D25 -0.01066 -0.00013 -0.00118 -0.00624 -0.00741 -0.01807 D26 0.00063 -0.00001 0.00140 0.00031 0.00171 0.00234 D27 3.14100 0.00000 0.00074 0.00054 0.00127 -3.14091 D28 -0.00635 -0.00005 -0.00092 -0.00221 -0.00312 -0.00947 D29 3.13896 -0.00004 -0.00027 -0.00205 -0.00233 3.13663 D30 3.13388 -0.00010 0.00075 -0.00323 -0.00248 3.13140 D31 -0.00400 -0.00009 0.00140 -0.00308 -0.00168 -0.00568 D32 0.00369 0.00000 0.00137 0.00027 0.00164 0.00533 D33 -3.13696 0.00001 0.00111 0.00046 0.00156 -3.13539 D34 3.14156 -0.00001 0.00072 0.00012 0.00084 -3.14079 D35 0.00091 -0.00000 0.00046 0.00030 0.00076 0.00167 D36 0.00109 0.00004 -0.00043 0.00194 0.00151 0.00260 D37 -3.14088 0.00002 -0.00036 0.00094 0.00059 -3.14029 D38 -3.14144 0.00004 -0.00017 0.00176 0.00159 -3.13986 D39 -0.00023 0.00002 -0.00009 0.00076 0.00067 0.00044 D40 -0.00325 -0.00004 -0.00096 -0.00223 -0.00319 -0.00644 D41 3.13958 -0.00005 -0.00029 -0.00246 -0.00275 3.13683 D42 3.13871 -0.00001 -0.00104 -0.00123 -0.00227 3.13645 D43 -0.00164 -0.00003 -0.00037 -0.00146 -0.00183 -0.00347 D44 3.13316 0.00005 -0.00226 0.00221 -0.00004 3.13312 D45 -0.01115 0.00004 -0.00240 0.00146 -0.00093 -0.01208 D46 -0.00703 -0.00002 -0.00012 -0.00164 -0.00176 -0.00879 D47 3.13184 -0.00003 -0.00026 -0.00239 -0.00265 3.12919 D48 -3.13959 -0.00004 0.00230 -0.00191 0.00039 -3.13920 D49 0.00736 -0.00006 0.00212 -0.00230 -0.00017 0.00719 D50 0.00057 0.00003 0.00012 0.00203 0.00214 0.00271 D51 -3.13567 0.00002 -0.00006 0.00164 0.00158 -3.13408 D52 0.00766 -0.00000 0.00006 0.00032 0.00038 0.00804 D53 3.13980 0.00000 0.00010 0.00016 0.00026 3.14006 D54 -3.13122 0.00001 0.00020 0.00108 0.00127 -3.12995 D55 0.00092 0.00002 0.00023 0.00092 0.00115 0.00207 D56 -0.00174 0.00001 0.00000 0.00063 0.00063 -0.00111 D57 3.13522 0.00000 0.00009 0.00001 0.00010 3.13533 D58 -3.13385 0.00001 -0.00003 0.00079 0.00075 -3.13309 D59 0.00312 0.00000 0.00005 0.00017 0.00022 0.00334 D60 -0.00468 0.00000 -0.00001 -0.00024 -0.00025 -0.00492 D61 3.13962 0.00000 -0.00006 -0.00040 -0.00046 3.13917 D62 3.14154 0.00001 -0.00009 0.00038 0.00028 -3.14136 D63 0.00266 0.00001 -0.00015 0.00022 0.00007 0.00273 D64 0.00527 -0.00002 -0.00005 -0.00110 -0.00116 0.00412 D65 3.14151 -0.00001 0.00012 -0.00073 -0.00061 3.14091 D66 -3.13902 -0.00002 0.00000 -0.00095 -0.00095 -3.13997 D67 -0.00278 -0.00001 0.00018 -0.00057 -0.00040 -0.00318 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.152861 0.001800 NO RMS Displacement 0.020690 0.001200 NO Predicted change in Energy=-5.481481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021410 0.081183 0.016269 2 6 0 -0.007129 -0.113531 1.552147 3 6 0 1.306502 -0.079010 2.259129 4 6 0 2.531613 -0.073495 1.581311 5 6 0 3.727177 -0.071075 2.290480 6 6 0 3.713909 -0.062723 3.682199 7 6 0 2.499164 -0.063214 4.366738 8 6 0 1.306019 -0.075146 3.660194 9 1 0 0.358810 -0.080060 4.183502 10 1 0 2.486064 -0.055503 5.449716 11 1 0 4.646702 -0.055035 4.233201 12 1 0 4.669105 -0.071470 1.756101 13 1 0 2.563126 -0.070377 0.501056 14 8 0 -1.043327 -0.305059 2.159317 15 6 0 -1.386457 -0.117528 -0.598307 16 6 0 -1.694474 -1.328705 -1.218083 17 6 0 -2.949849 -1.538869 -1.782919 18 6 0 -3.908475 -0.531562 -1.740770 19 6 0 -3.605204 0.684037 -1.130513 20 6 0 -2.353275 0.888631 -0.560953 21 1 0 -2.123989 1.836015 -0.088835 22 1 0 -4.346897 1.473246 -1.096505 23 1 0 -4.884374 -0.689160 -2.184235 24 1 0 -3.173716 -2.484475 -2.262135 25 1 0 -0.947638 -2.114005 -1.263703 26 8 0 0.509256 1.394974 -0.198976 27 1 0 0.539874 1.553142 -1.151047 28 1 0 0.655614 -0.668564 -0.409547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548238 0.000000 3 C 2.611405 1.492194 0.000000 4 C 2.998534 2.539225 1.400130 0.000000 5 C 4.387155 3.806833 2.420891 1.390072 0.000000 6 C 5.235682 4.287869 2.796605 2.410741 1.391808 7 C 5.029983 3.769079 2.421715 2.785636 2.412246 8 C 3.881327 2.483886 1.401070 2.413263 2.781751 9 H 4.187648 2.656889 2.145071 3.390061 3.863873 10 H 5.985688 4.627140 3.401730 3.868716 3.394316 11 H 6.292245 5.371184 3.880009 3.392118 2.149406 12 H 5.005123 4.680869 3.400029 2.144628 1.082954 13 H 2.633973 2.777205 2.161018 1.080719 2.134726 14 O 2.405442 1.216159 2.362786 3.628761 4.778040 15 C 1.510147 2.554803 3.926635 4.483743 5.873373 16 C 2.512081 3.463806 4.760105 5.222256 6.579205 17 C 3.799658 4.670531 6.048625 6.596346 7.957994 18 C 4.309515 5.122358 6.587867 7.260907 8.646746 19 C 3.810789 4.558390 6.016375 6.751915 8.126327 20 C 2.534315 3.312691 4.720505 5.420066 6.784070 21 H 2.740679 3.312801 4.576956 5.301909 6.598051 22 H 4.678241 5.326050 6.755050 7.541684 8.890853 23 H 5.392964 6.170852 7.644783 8.339978 9.724398 24 H 4.659480 5.495216 6.804443 7.289422 8.612382 25 H 2.704640 3.579870 4.651097 4.935886 6.217691 26 O 1.433172 2.368264 2.974981 3.068509 4.324547 27 H 1.960696 3.222463 3.857582 3.752166 4.963979 28 H 1.096267 2.143720 2.809460 2.799463 4.132994 6 7 8 9 10 6 C 0.000000 7 C 1.394346 0.000000 8 C 2.408023 1.386702 0.000000 9 H 3.392388 2.148249 1.082165 0.000000 10 H 2.152155 1.083085 2.143661 2.475704 0.000000 11 H 1.083405 2.151702 3.389529 4.288253 2.479570 12 H 2.149960 3.394722 3.864703 4.946816 4.290538 13 H 3.382903 3.866218 3.400073 4.291796 4.949283 14 O 5.000919 4.180962 2.797306 2.472638 4.831730 15 C 6.658789 6.304973 5.038458 5.090487 7.181842 16 C 7.407164 7.097766 5.862759 5.912039 7.972295 17 C 8.743694 8.347909 7.062745 6.976641 9.168453 18 C 9.366384 8.864471 7.521281 7.315092 9.634306 19 C 8.791431 8.248724 6.902705 6.673530 8.997215 20 C 7.464592 6.980996 5.668984 5.550101 7.774235 21 H 7.204648 6.695725 5.428877 5.299858 7.450233 22 H 9.495884 8.892485 7.548454 7.241195 9.585377 23 H 10.427748 9.890585 8.535533 8.271037 10.630244 24 H 9.414848 9.054614 7.806847 7.733446 9.869431 25 H 7.099277 6.912891 5.786249 5.959512 7.816505 26 O 5.240057 5.189585 4.205862 4.626497 6.157871 27 H 6.003814 6.074321 5.136763 5.581894 7.067211 28 H 5.144181 5.155388 4.163888 4.640100 6.169065 11 12 13 14 15 11 H 0.000000 12 H 2.477255 0.000000 13 H 4.274393 2.451590 0.000000 14 O 6.061348 5.731407 3.976356 0.000000 15 C 7.729579 6.497323 4.100004 2.785210 0.000000 16 C 8.458678 7.135934 4.760880 3.588686 1.394971 17 C 9.803216 8.527977 6.145397 4.549542 2.422335 18 C 10.445404 9.274410 6.864408 4.844693 2.799503 19 C 9.869630 8.795881 6.424908 4.285382 2.418385 20 C 8.536633 7.456833 5.120406 3.246648 1.395883 21 H 8.252171 7.293039 5.094246 3.287280 2.149383 22 H 10.565332 9.581848 7.258333 4.967526 3.397494 23 H 11.507693 10.352621 7.940965 5.810990 3.882956 24 H 10.452297 9.136666 6.809878 5.370069 3.400743 25 H 8.108758 6.696192 4.429024 3.872791 2.149705 26 O 6.234194 4.824638 2.618335 3.295780 2.457815 27 H 6.960057 5.304849 3.075517 4.113143 2.609102 28 H 6.153073 4.599420 2.196730 3.101225 2.123518 16 17 18 19 20 16 C 0.000000 17 C 1.392543 0.000000 18 C 2.410486 1.391189 0.000000 19 C 2.776632 2.407579 1.393582 0.000000 20 C 2.404666 2.782419 2.414035 1.390533 0.000000 21 H 3.387497 3.865463 3.393921 2.146192 1.083053 22 H 3.860189 3.390537 2.150941 1.083567 2.145488 23 H 3.393808 2.150685 1.083456 2.152273 3.395722 24 H 2.148024 1.083483 2.150712 3.392083 3.865875 25 H 1.084685 2.146908 3.390910 3.861274 3.389026 26 O 3.648757 4.804343 5.060140 4.278080 2.929419 27 H 3.647169 4.705099 4.947886 4.235261 3.026565 28 H 2.571465 3.955117 4.756242 4.528122 3.391341 21 22 23 24 25 21 H 0.000000 22 H 2.467452 0.000000 23 H 4.287999 2.479524 0.000000 24 H 4.948919 4.289360 2.481044 0.000000 25 H 4.285647 4.944824 4.286659 2.467698 0.000000 26 O 2.672195 4.939019 6.113600 5.733326 3.945772 27 H 2.881749 4.887729 5.959686 5.597108 3.958958 28 H 3.755259 5.484923 5.817337 4.625299 2.321487 26 27 28 26 O 0.000000 27 H 0.965605 0.000000 28 H 2.079410 2.345036 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.479527 -0.717616 -0.104147 2 6 0 0.476731 0.492859 0.027622 3 6 0 1.945778 0.234623 0.070703 4 6 0 2.485550 -1.051520 0.192557 5 6 0 3.862218 -1.232659 0.257937 6 6 0 4.715240 -0.134922 0.191188 7 6 0 4.187950 1.149685 0.064895 8 6 0 2.814442 1.332175 0.009077 9 1 0 2.396617 2.326034 -0.084457 10 1 0 4.849608 2.005508 0.011522 11 1 0 5.788128 -0.278530 0.236516 12 1 0 4.268837 -2.231498 0.356785 13 1 0 1.840421 -1.917447 0.236528 14 8 0 0.034062 1.622649 0.109250 15 6 0 -1.937823 -0.341753 0.008299 16 6 0 -2.609775 -0.537471 1.214997 17 6 0 -3.951728 -0.189256 1.345699 18 6 0 -4.638250 0.351078 0.263047 19 6 0 -3.975750 0.541897 -0.948048 20 6 0 -2.633781 0.199967 -1.073676 21 1 0 -2.125161 0.350305 -2.017980 22 1 0 -4.505673 0.960237 -1.795568 23 1 0 -5.683945 0.617868 0.359077 24 1 0 -4.460435 -0.348640 2.288964 25 1 0 -2.082876 -0.968398 2.059520 26 8 0 -0.147055 -1.321675 -1.360554 27 1 0 -0.707469 -2.099442 -1.476345 28 1 0 -0.241755 -1.406315 0.714974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6662966 0.2519391 0.2433746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.5668432327 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.14D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.20D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999913 0.013177 0.000424 -0.000260 Ang= 1.51 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 1.13D-14 for 153. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1701 169. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 153. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-14 for 2219 2212. Error on total polarization charges = 0.01816 SCF Done: E(RB3LYP) = -691.369023189 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000339416 0.001471157 0.000360535 2 6 -0.000060186 -0.000825719 -0.000079980 3 6 0.000463070 0.000303620 -0.000233726 4 6 0.000450559 -0.000186093 -0.000007512 5 6 -0.000238215 0.000038521 0.000140070 6 6 -0.000185925 -0.000008609 0.000034974 7 6 0.000211505 -0.000018442 -0.000134588 8 6 -0.000100133 -0.000023114 0.000418482 9 1 -0.000105335 0.000020422 -0.000213085 10 1 -0.000001079 0.000037098 0.000055812 11 1 0.000024793 -0.000032747 0.000000509 12 1 0.000050438 -0.000050319 -0.000028769 13 1 -0.000294724 0.000194651 -0.000093474 14 8 -0.000177980 0.000075756 0.000007504 15 6 -0.000247415 -0.000651489 -0.000274365 16 6 -0.000267329 0.000121288 -0.000090223 17 6 0.000214803 0.000032407 0.000077618 18 6 0.000070900 0.000262835 0.000107368 19 6 -0.000047451 -0.000242367 -0.000111319 20 6 -0.000190147 0.000311653 0.000134694 21 1 0.000210042 -0.000090544 0.000054170 22 1 -0.000041039 0.000032103 -0.000001109 23 1 -0.000027234 -0.000018561 -0.000020740 24 1 -0.000028571 -0.000018132 -0.000016843 25 1 0.000069717 -0.000035579 0.000070408 26 8 -0.000521698 -0.000296593 0.000013478 27 1 0.000228191 -0.000047138 -0.000307431 28 1 0.000201029 -0.000356064 0.000137541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471157 RMS 0.000269235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597134 RMS 0.000145418 Search for a local minimum. Step number 6 out of a maximum of 152 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 3 2 4 5 6 DE= -7.37D-05 DEPred=-5.48D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.0760D+00 4.0343D-01 Trust test= 1.35D+00 RLast= 1.34D-01 DXMaxT set to 6.40D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00470 0.00736 0.01061 0.01510 Eigenvalues --- 0.01758 0.02005 0.02080 0.02095 0.02112 Eigenvalues --- 0.02123 0.02126 0.02127 0.02134 0.02138 Eigenvalues --- 0.02139 0.02145 0.02148 0.02149 0.02153 Eigenvalues --- 0.02156 0.02168 0.03693 0.05911 0.06278 Eigenvalues --- 0.08546 0.15446 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16013 0.16333 0.19245 0.20761 0.21996 Eigenvalues --- 0.21999 0.22017 0.22049 0.23358 0.23515 Eigenvalues --- 0.24363 0.25012 0.25595 0.27703 0.30378 Eigenvalues --- 0.31275 0.33335 0.34036 0.35044 0.35172 Eigenvalues --- 0.35183 0.35187 0.35196 0.35205 0.35289 Eigenvalues --- 0.35362 0.35954 0.36323 0.40553 0.41663 Eigenvalues --- 0.41853 0.41920 0.42043 0.45318 0.45627 Eigenvalues --- 0.45684 0.46242 0.46251 0.46306 0.46776 Eigenvalues --- 0.51739 0.55039 0.96497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.53577637D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63182 -0.64407 0.01225 Iteration 1 RMS(Cart)= 0.01316775 RMS(Int)= 0.00008912 Iteration 2 RMS(Cart)= 0.00018118 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92575 -0.00007 0.00083 -0.00134 -0.00051 2.92524 R2 2.85376 0.00032 0.00161 0.00011 0.00173 2.85549 R3 2.70830 -0.00038 -0.00087 -0.00126 -0.00213 2.70617 R4 2.07164 0.00031 0.00188 -0.00034 0.00154 2.07319 R5 2.81984 0.00022 -0.00018 0.00101 0.00083 2.82067 R6 2.29821 0.00014 0.00072 -0.00037 0.00035 2.29856 R7 2.64586 -0.00007 0.00036 -0.00037 -0.00001 2.64585 R8 2.64764 0.00012 0.00046 -0.00009 0.00037 2.64801 R9 2.62686 -0.00010 0.00103 -0.00098 0.00005 2.62690 R10 2.04226 0.00008 0.00108 -0.00059 0.00049 2.04275 R11 2.63014 0.00005 0.00136 -0.00091 0.00045 2.63059 R12 2.04649 0.00006 0.00087 -0.00046 0.00041 2.04690 R13 2.63493 -0.00012 0.00072 -0.00084 -0.00012 2.63481 R14 2.04734 0.00002 0.00088 -0.00058 0.00030 2.04764 R15 2.62049 0.00001 0.00121 -0.00077 0.00044 2.62093 R16 2.04673 0.00006 0.00092 -0.00051 0.00041 2.04715 R17 2.04499 -0.00001 0.00089 -0.00069 0.00020 2.04520 R18 2.63611 -0.00017 0.00103 -0.00107 -0.00003 2.63608 R19 2.63784 0.00009 0.00026 -0.00025 0.00001 2.63785 R20 2.63153 -0.00015 0.00050 -0.00081 -0.00031 2.63121 R21 2.04976 0.00007 0.00104 -0.00053 0.00051 2.05026 R22 2.62897 0.00011 0.00133 -0.00060 0.00073 2.62969 R23 2.04749 0.00003 0.00086 -0.00053 0.00033 2.04782 R24 2.63349 -0.00019 0.00047 -0.00087 -0.00040 2.63309 R25 2.04743 0.00004 0.00084 -0.00051 0.00033 2.04777 R26 2.62773 0.00000 0.00119 -0.00068 0.00050 2.62823 R27 2.04764 0.00005 0.00086 -0.00047 0.00039 2.04803 R28 2.04667 -0.00001 0.00071 -0.00051 0.00020 2.04688 R29 1.82473 0.00030 0.00171 -0.00075 0.00096 1.82569 A1 1.97741 -0.00022 -0.00093 -0.00138 -0.00231 1.97510 A2 1.83471 0.00058 0.00130 0.00288 0.00418 1.83889 A3 1.86880 -0.00031 -0.00074 -0.00299 -0.00374 1.86507 A4 1.97599 -0.00030 0.00052 -0.00101 -0.00049 1.97551 A5 1.88617 0.00025 -0.00024 0.00101 0.00076 1.88693 A6 1.91764 -0.00000 0.00006 0.00142 0.00148 1.91912 A7 2.06601 0.00004 -0.00071 0.00122 0.00052 2.06652 A8 2.10274 -0.00012 0.00156 -0.00234 -0.00079 2.10196 A9 2.11434 0.00008 -0.00084 0.00111 0.00027 2.11461 A10 2.14244 0.00017 0.00071 0.00030 0.00100 2.14344 A11 2.06411 -0.00033 -0.00150 -0.00039 -0.00189 2.06221 A12 2.07647 0.00016 0.00071 0.00010 0.00080 2.07728 A13 2.10086 -0.00016 -0.00057 -0.00020 -0.00077 2.10009 A14 2.10532 -0.00022 -0.00048 -0.00099 -0.00147 2.10384 A15 2.07700 0.00038 0.00105 0.00119 0.00224 2.07924 A16 2.09664 0.00006 0.00026 0.00003 0.00028 2.09693 A17 2.09016 -0.00003 -0.00043 0.00023 -0.00020 2.08997 A18 2.09637 -0.00003 0.00017 -0.00025 -0.00008 2.09629 A19 2.09348 0.00008 -0.00014 0.00042 0.00028 2.09376 A20 2.09484 -0.00005 0.00025 -0.00045 -0.00020 2.09464 A21 2.09486 -0.00003 -0.00011 0.00003 -0.00008 2.09478 A22 2.09376 -0.00006 -0.00011 -0.00018 -0.00029 2.09347 A23 2.09604 0.00003 0.00024 -0.00001 0.00023 2.09627 A24 2.09338 0.00003 -0.00013 0.00019 0.00006 2.09344 A25 2.10510 -0.00009 -0.00016 -0.00016 -0.00033 2.10477 A26 2.07586 -0.00020 -0.00094 -0.00070 -0.00164 2.07422 A27 2.10223 0.00029 0.00110 0.00086 0.00196 2.10419 A28 2.08823 0.00049 0.00131 0.00108 0.00239 2.09062 A29 2.11804 -0.00060 -0.00150 -0.00150 -0.00300 2.11504 A30 2.07692 0.00010 0.00019 0.00042 0.00061 2.07753 A31 2.10633 -0.00008 -0.00013 -0.00037 -0.00051 2.10583 A32 2.08893 -0.00002 -0.00008 -0.00005 -0.00013 2.08879 A33 2.08792 0.00010 0.00021 0.00043 0.00064 2.08856 A34 2.09397 0.00003 0.00003 0.00013 0.00015 2.09412 A35 2.09137 0.00001 -0.00004 0.00012 0.00008 2.09146 A36 2.09780 -0.00004 0.00001 -0.00025 -0.00023 2.09757 A37 2.08852 0.00006 -0.00004 0.00027 0.00023 2.08875 A38 2.09780 -0.00005 0.00005 -0.00030 -0.00025 2.09755 A39 2.09686 -0.00001 -0.00001 0.00003 0.00002 2.09688 A40 2.09860 -0.00007 -0.00004 -0.00027 -0.00031 2.09829 A41 2.09452 0.00003 0.00017 0.00001 0.00018 2.09470 A42 2.09007 0.00005 -0.00013 0.00026 0.00013 2.09019 A43 2.10199 -0.00004 -0.00001 -0.00016 -0.00016 2.10183 A44 2.08926 -0.00022 -0.00133 -0.00063 -0.00196 2.08730 A45 2.09192 0.00026 0.00134 0.00078 0.00212 2.09404 A46 1.88597 -0.00001 -0.00001 -0.00015 -0.00017 1.88580 D1 3.03637 0.00009 0.01804 -0.00159 0.01646 3.05283 D2 -0.09053 0.00001 0.01720 -0.00079 0.01641 -0.07412 D3 -1.08049 -0.00002 0.01903 -0.00167 0.01736 -1.06313 D4 2.07580 -0.00009 0.01818 -0.00087 0.01731 2.09311 D5 0.95859 0.00012 0.01939 -0.00004 0.01934 0.97794 D6 -2.16831 0.00004 0.01854 0.00076 0.01929 -2.14901 D7 -1.74449 0.00022 0.01393 -0.00248 0.01145 -1.73304 D8 1.39742 0.00022 0.01513 -0.00497 0.01016 1.40758 D9 2.45150 -0.00016 0.01253 -0.00451 0.00802 2.45952 D10 -0.68977 -0.00015 0.01372 -0.00700 0.00672 -0.68304 D11 0.32327 -0.00013 0.01228 -0.00637 0.00591 0.32918 D12 -2.81800 -0.00013 0.01348 -0.00886 0.00462 -2.81338 D13 3.11752 -0.00014 -0.02869 -0.00770 -0.03639 3.08113 D14 -0.99844 -0.00019 -0.02862 -0.00803 -0.03665 -1.03509 D15 1.11209 -0.00008 -0.02854 -0.00640 -0.03494 1.07715 D16 -0.16631 -0.00002 -0.02020 0.00226 -0.01794 -0.18425 D17 2.99480 0.00002 -0.01457 0.00162 -0.01295 2.98184 D18 2.96049 0.00005 -0.01933 0.00142 -0.01791 2.94258 D19 -0.16159 0.00010 -0.01369 0.00078 -0.01291 -0.17451 D20 -3.11632 0.00009 0.00662 0.00074 0.00737 -3.10895 D21 0.02600 0.00014 0.00627 0.00269 0.00896 0.03496 D22 0.00562 0.00004 0.00093 0.00138 0.00231 0.00793 D23 -3.13524 0.00008 0.00058 0.00332 0.00390 -3.13134 D24 3.12517 -0.00007 -0.00439 -0.00096 -0.00535 3.11983 D25 -0.01807 -0.00006 -0.00464 -0.00069 -0.00532 -0.02339 D26 0.00234 -0.00002 0.00103 -0.00158 -0.00055 0.00178 D27 -3.14091 -0.00001 0.00078 -0.00130 -0.00053 -3.14143 D28 -0.00947 -0.00001 -0.00194 0.00020 -0.00174 -0.01121 D29 3.13663 -0.00003 -0.00146 -0.00067 -0.00213 3.13451 D30 3.13140 -0.00006 -0.00159 -0.00172 -0.00331 3.12809 D31 -0.00568 -0.00007 -0.00111 -0.00259 -0.00370 -0.00938 D32 0.00533 -0.00002 0.00099 -0.00159 -0.00061 0.00473 D33 -3.13539 -0.00001 0.00095 -0.00087 0.00008 -3.13532 D34 -3.14079 -0.00001 0.00050 -0.00072 -0.00022 -3.14101 D35 0.00167 -0.00000 0.00046 0.00000 0.00047 0.00213 D36 0.00260 0.00003 0.00097 0.00140 0.00236 0.00496 D37 -3.14029 0.00003 0.00038 0.00151 0.00190 -3.13839 D38 -3.13986 0.00003 0.00101 0.00067 0.00168 -3.13818 D39 0.00044 0.00002 0.00042 0.00079 0.00121 0.00165 D40 -0.00644 -0.00001 -0.00198 0.00020 -0.00178 -0.00822 D41 3.13683 -0.00002 -0.00173 -0.00008 -0.00180 3.13503 D42 3.13645 -0.00000 -0.00140 0.00009 -0.00131 3.13514 D43 -0.00347 -0.00001 -0.00114 -0.00019 -0.00133 -0.00480 D44 3.13312 0.00003 0.00006 0.00028 0.00034 3.13345 D45 -0.01208 0.00003 -0.00050 0.00076 0.00025 -0.01183 D46 -0.00879 0.00003 -0.00111 0.00271 0.00160 -0.00719 D47 3.12919 0.00003 -0.00166 0.00318 0.00152 3.13071 D48 -3.13920 -0.00003 0.00016 -0.00023 -0.00007 -3.13927 D49 0.00719 -0.00002 -0.00019 0.00084 0.00066 0.00785 D50 0.00271 -0.00003 0.00135 -0.00270 -0.00135 0.00136 D51 -3.13408 -0.00001 0.00100 -0.00163 -0.00063 -3.13471 D52 0.00804 -0.00001 0.00024 -0.00083 -0.00059 0.00745 D53 3.14006 -0.00001 0.00016 -0.00060 -0.00044 3.13962 D54 -3.12995 -0.00001 0.00080 -0.00130 -0.00050 -3.13046 D55 0.00207 -0.00001 0.00072 -0.00108 -0.00036 0.00171 D56 -0.00111 -0.00001 0.00040 -0.00109 -0.00069 -0.00180 D57 3.13533 -0.00000 0.00006 -0.00004 0.00003 3.13535 D58 -3.13309 -0.00002 0.00048 -0.00132 -0.00084 -3.13394 D59 0.00334 -0.00000 0.00014 -0.00026 -0.00012 0.00322 D60 -0.00492 0.00002 -0.00016 0.00109 0.00094 -0.00399 D61 3.13917 0.00001 -0.00029 0.00077 0.00049 3.13965 D62 -3.14136 0.00000 0.00018 0.00004 0.00022 -3.14114 D63 0.00273 -0.00000 0.00005 -0.00028 -0.00023 0.00250 D64 0.00412 0.00000 -0.00073 0.00082 0.00009 0.00421 D65 3.14091 -0.00001 -0.00039 -0.00026 -0.00065 3.14026 D66 -3.13997 0.00001 -0.00060 0.00114 0.00054 -3.13943 D67 -0.00318 -0.00000 -0.00026 0.00006 -0.00019 -0.00337 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.087384 0.001800 NO RMS Displacement 0.013203 0.001200 NO Predicted change in Energy=-1.780616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019227 0.074866 0.011459 2 6 0 -0.002871 -0.134794 1.545075 3 6 0 1.309242 -0.083293 2.254765 4 6 0 2.536344 -0.069633 1.580685 5 6 0 3.729182 -0.060226 2.294422 6 6 0 3.710941 -0.050838 3.686318 7 6 0 2.494040 -0.056573 4.366865 8 6 0 1.303315 -0.077591 3.656009 9 1 0 0.353203 -0.088333 4.174161 10 1 0 2.477101 -0.046292 5.449988 11 1 0 4.641968 -0.037626 4.240504 12 1 0 4.673221 -0.056346 1.763349 13 1 0 2.569524 -0.064097 0.500229 14 8 0 -1.036620 -0.351301 2.148389 15 6 0 -1.386675 -0.121480 -0.600780 16 6 0 -1.701637 -1.331419 -1.219440 17 6 0 -2.959343 -1.535402 -1.780940 18 6 0 -3.913490 -0.523448 -1.735928 19 6 0 -3.603678 0.690163 -1.125476 20 6 0 -2.348971 0.888850 -0.559298 21 1 0 -2.111923 1.834277 -0.086844 22 1 0 -4.341983 1.482709 -1.088874 23 1 0 -4.891350 -0.676694 -2.177019 24 1 0 -3.189111 -2.479920 -2.259906 25 1 0 -0.958163 -2.120180 -1.266622 26 8 0 0.508560 1.389630 -0.197326 27 1 0 0.567220 1.540865 -1.149722 28 1 0 0.657899 -0.673211 -0.419209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547968 0.000000 3 C 2.611947 1.492632 0.000000 4 C 3.002381 2.540301 1.400126 0.000000 5 C 4.390983 3.807269 2.420375 1.390097 0.000000 6 C 5.237800 4.287700 2.796168 2.411167 1.392048 7 C 5.030243 3.768710 2.421864 2.786531 2.412593 8 C 3.880090 2.483029 1.401267 2.414000 2.781915 9 H 4.182515 2.653496 2.144322 3.390071 3.864123 10 H 5.985309 4.626709 3.402163 3.869827 3.394922 11 H 6.294777 5.371155 3.879731 3.392538 2.149634 12 H 5.010529 4.681840 3.399790 2.144710 1.083173 13 H 2.638150 2.777393 2.160342 1.080979 2.136340 14 O 2.404824 1.216347 2.363517 3.628732 4.776914 15 C 1.511060 2.553387 3.927285 4.489049 5.878599 16 C 2.514608 3.458361 4.763750 5.233860 6.592188 17 C 3.801308 4.665277 6.051145 6.606934 7.970011 18 C 4.310061 5.119470 6.587586 7.266790 8.652671 19 C 3.810446 4.558312 6.013405 6.752812 8.125861 20 C 2.532991 3.313672 4.716623 5.418904 6.781475 21 H 2.735794 3.314891 4.567776 5.292628 6.586203 22 H 4.677497 5.327467 6.750454 7.539741 8.886565 23 H 5.393687 6.168052 7.644617 8.346227 9.730744 24 H 4.661995 5.489047 6.808911 7.303456 8.628998 25 H 2.708010 3.572112 4.657274 4.952119 6.236637 26 O 1.432045 2.370947 2.970411 3.066379 4.322417 27 H 1.959953 3.224092 3.844349 3.731793 4.942026 28 H 1.097084 2.141243 2.814673 2.809348 4.143949 6 7 8 9 10 6 C 0.000000 7 C 1.394283 0.000000 8 C 2.407966 1.386934 0.000000 9 H 3.393200 2.149728 1.082271 0.000000 10 H 2.152420 1.083304 2.144088 2.477992 0.000000 11 H 1.083563 2.151725 3.389667 4.289579 2.479834 12 H 2.150308 3.395161 3.865085 4.947282 4.291194 13 H 3.384402 3.867380 3.400355 4.290739 4.950653 14 O 4.999484 4.180198 2.796985 2.470731 4.831130 15 C 6.661073 6.304098 5.035695 5.082159 7.179569 16 C 7.416357 7.101812 5.862748 5.904114 7.974626 17 C 8.751431 8.349960 7.060869 6.966362 9.168353 18 C 9.367821 8.861066 7.515771 7.302270 9.628328 19 C 8.786700 8.240484 6.894245 6.659513 8.986376 20 C 7.458606 6.972493 5.660566 5.537352 7.763825 21 H 7.190004 6.680249 5.415536 5.284831 7.433181 22 H 9.487034 8.880636 7.537760 7.225821 9.570500 23 H 10.429278 9.886908 8.529772 8.257662 10.623686 24 H 9.427023 9.060073 7.807120 7.724306 9.872739 25 H 7.114375 6.921875 5.789537 5.954007 7.823995 26 O 5.235731 5.183191 4.199114 4.617186 6.150542 27 H 5.983627 6.057819 5.124088 5.571699 7.051445 28 H 5.154005 5.163153 4.168779 4.640471 6.176567 11 12 13 14 15 11 H 0.000000 12 H 2.477423 0.000000 13 H 4.276141 2.453787 0.000000 14 O 6.059843 5.730404 3.975322 0.000000 15 C 7.732374 6.505050 4.106948 2.780879 0.000000 16 C 8.469133 7.152737 4.775581 3.570036 1.394953 17 C 9.812291 8.544332 6.159289 4.531953 2.421826 18 C 10.447470 9.284111 6.873199 4.836728 2.799095 19 C 9.864791 8.798274 6.428082 4.288663 2.418506 20 C 8.530515 7.456491 5.120771 3.254506 1.395888 21 H 8.236808 7.282571 5.085708 3.305948 2.148278 22 H 10.555808 9.580071 7.258566 4.976836 3.397868 23 H 11.509873 10.363028 7.950319 5.802929 3.882723 24 H 10.466420 9.158414 6.827622 5.347646 3.400547 25 H 8.125697 6.719570 4.449024 3.846738 2.149830 26 O 6.230285 4.824882 2.616768 3.304663 2.457263 27 H 6.939002 5.281695 3.050813 4.126759 2.623439 28 H 6.163578 4.611603 2.206964 3.093151 2.125478 16 17 18 19 20 16 C 0.000000 17 C 1.392378 0.000000 18 C 2.410782 1.391573 0.000000 19 C 2.777298 2.407891 1.393372 0.000000 20 C 2.405083 2.782439 2.413869 1.390800 0.000000 21 H 3.387143 3.865595 3.394700 2.147810 1.083160 22 H 3.861061 3.391113 2.151035 1.083773 2.145976 23 H 3.394097 2.151025 1.083631 2.152241 3.395827 24 H 2.148070 1.083659 2.151061 3.392377 3.866073 25 H 1.084953 2.147372 3.391719 3.862214 3.389530 26 O 3.651547 4.805205 5.057835 4.273315 2.923575 27 H 3.660955 4.722129 4.968077 4.256839 3.045964 28 H 2.577017 3.960067 4.759599 4.529751 3.391302 21 22 23 24 25 21 H 0.000000 22 H 2.469986 0.000000 23 H 4.289408 2.479695 0.000000 24 H 4.949226 4.289856 2.481152 0.000000 25 H 4.284947 4.945972 4.287474 2.468432 0.000000 26 O 2.660235 4.932676 6.111294 5.735890 3.951384 27 H 2.897173 4.909925 5.980711 5.613310 3.967835 28 H 3.750983 5.485915 5.821003 4.631615 2.328838 26 27 28 26 O 0.000000 27 H 0.966112 0.000000 28 H 2.080107 2.333239 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.479871 -0.724038 -0.086744 2 6 0 0.475169 0.487833 0.037644 3 6 0 1.945501 0.232753 0.069423 4 6 0 2.490211 -1.049596 0.208074 5 6 0 3.867916 -1.224014 0.270329 6 6 0 4.716532 -0.124112 0.181645 7 6 0 4.184134 1.156231 0.035709 8 6 0 2.809417 1.332788 -0.014969 9 1 0 2.385321 2.322742 -0.121947 10 1 0 4.842459 2.013517 -0.036517 11 1 0 5.790285 -0.263112 0.224563 12 1 0 4.278979 -2.219657 0.384283 13 1 0 1.846884 -1.916370 0.265945 14 8 0 0.030285 1.616705 0.122646 15 6 0 -1.938822 -0.343982 0.014856 16 6 0 -2.616140 -0.512018 1.222704 17 6 0 -3.957921 -0.158829 1.339318 18 6 0 -4.638616 0.359278 0.241732 19 6 0 -3.970278 0.523676 -0.969789 20 6 0 -2.628156 0.176529 -1.081679 21 1 0 -2.112800 0.304813 -2.025707 22 1 0 -4.495523 0.925000 -1.828638 23 1 0 -5.684441 0.629792 0.327332 24 1 0 -4.471570 -0.296772 2.283485 25 1 0 -2.093254 -0.925182 2.078863 26 8 0 -0.144409 -1.345067 -1.332754 27 1 0 -0.682740 -2.142035 -1.424482 28 1 0 -0.245055 -1.400824 0.744168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6694463 0.2519427 0.2433518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.5892976347 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.16D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008127 0.000277 -0.000234 Ang= 0.93 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= 15025932. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1890 493. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-14 for 2228 2217. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369045138 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 0.000149807 0.000480330 0.000196501 2 6 -0.000106486 -0.000208490 -0.000053513 3 6 0.000101182 0.000004859 0.000089742 4 6 0.000170407 -0.000013104 -0.000011357 5 6 -0.000102245 0.000013946 0.000033978 6 6 -0.000089227 0.000031244 -0.000054312 7 6 -0.000020805 -0.000012290 -0.000053766 8 6 0.000051084 -0.000033039 0.000139198 9 1 0.000059742 0.000003023 -0.000067992 10 1 0.000018920 0.000007807 -0.000089644 11 1 -0.000064893 -0.000024227 -0.000061775 12 1 -0.000059506 -0.000005234 0.000061597 13 1 -0.000092397 0.000014545 0.000082149 14 8 0.000177074 0.000019124 -0.000010182 15 6 -0.000107177 -0.000366909 -0.000160206 16 6 0.000053470 0.000171349 -0.000027932 17 6 -0.000051768 0.000059516 -0.000012578 18 6 0.000064462 -0.000047638 0.000046938 19 6 0.000090659 0.000023180 0.000034025 20 6 -0.000124927 0.000130064 -0.000004114 21 1 -0.000004194 -0.000093047 -0.000038921 22 1 0.000039781 -0.000071102 -0.000001605 23 1 0.000081548 -0.000000648 0.000018177 24 1 -0.000006617 0.000083523 0.000030963 25 1 -0.000077370 0.000071802 0.000044104 26 8 -0.000222488 -0.000212998 -0.000514070 27 1 0.000085902 -0.000005055 0.000256527 28 1 -0.000013939 -0.000020528 0.000128071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514070 RMS 0.000123625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286530 RMS 0.000078052 Search for a local minimum. Step number 7 out of a maximum of 152 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 3 4 5 6 7 DE= -2.19D-05 DEPred=-1.78D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 1.0760D+00 2.6040D-01 Trust test= 1.23D+00 RLast= 8.68D-02 DXMaxT set to 6.40D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00467 0.00722 0.00939 0.01508 Eigenvalues --- 0.01770 0.02016 0.02074 0.02095 0.02111 Eigenvalues --- 0.02123 0.02125 0.02129 0.02134 0.02138 Eigenvalues --- 0.02141 0.02146 0.02148 0.02149 0.02154 Eigenvalues --- 0.02158 0.02168 0.03783 0.05772 0.06348 Eigenvalues --- 0.08436 0.14998 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16055 0.16300 0.18787 0.20261 0.21989 Eigenvalues --- 0.22001 0.22007 0.22050 0.23247 0.23510 Eigenvalues --- 0.24276 0.25227 0.25601 0.27770 0.30231 Eigenvalues --- 0.31289 0.33380 0.34217 0.35053 0.35172 Eigenvalues --- 0.35183 0.35187 0.35196 0.35205 0.35296 Eigenvalues --- 0.35373 0.36039 0.36742 0.40473 0.41680 Eigenvalues --- 0.41852 0.41917 0.42042 0.45330 0.45607 Eigenvalues --- 0.45693 0.46250 0.46297 0.46426 0.46774 Eigenvalues --- 0.51436 0.58577 0.97182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.48631645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49754 -0.57629 0.01844 0.06031 Iteration 1 RMS(Cart)= 0.00674689 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92524 0.00004 -0.00034 0.00059 0.00026 2.92549 R2 2.85549 0.00007 0.00066 -0.00006 0.00060 2.85609 R3 2.70617 -0.00021 -0.00086 -0.00022 -0.00108 2.70509 R4 2.07319 -0.00004 0.00052 -0.00026 0.00026 2.07345 R5 2.82067 0.00001 0.00038 -0.00013 0.00025 2.82092 R6 2.29856 -0.00016 0.00007 -0.00015 -0.00007 2.29849 R7 2.64585 -0.00011 -0.00011 -0.00002 -0.00013 2.64573 R8 2.64801 -0.00003 0.00014 -0.00008 0.00006 2.64807 R9 2.62690 -0.00019 -0.00016 -0.00015 -0.00031 2.62659 R10 2.04275 -0.00009 0.00014 -0.00032 -0.00017 2.04258 R11 2.63059 -0.00015 0.00002 -0.00020 -0.00018 2.63041 R12 2.04690 -0.00008 0.00008 -0.00020 -0.00012 2.04678 R13 2.63481 -0.00013 -0.00018 -0.00005 -0.00023 2.63458 R14 2.04764 -0.00009 0.00001 -0.00015 -0.00014 2.04750 R15 2.62093 -0.00017 0.00001 -0.00021 -0.00019 2.62073 R16 2.04715 -0.00009 0.00007 -0.00022 -0.00014 2.04701 R17 2.04520 -0.00008 -0.00004 -0.00010 -0.00014 2.04506 R18 2.63608 -0.00025 -0.00022 -0.00030 -0.00052 2.63556 R19 2.63785 0.00002 0.00005 0.00009 0.00013 2.63798 R20 2.63121 -0.00007 -0.00024 0.00015 -0.00009 2.63112 R21 2.05026 -0.00011 0.00010 -0.00030 -0.00019 2.05007 R22 2.62969 -0.00017 0.00014 -0.00035 -0.00020 2.62949 R23 2.04782 -0.00008 0.00003 -0.00017 -0.00013 2.04768 R24 2.63309 -0.00009 -0.00028 0.00013 -0.00015 2.63294 R25 2.04777 -0.00008 0.00004 -0.00017 -0.00013 2.04764 R26 2.62823 -0.00018 0.00003 -0.00028 -0.00024 2.62799 R27 2.04803 -0.00008 0.00007 -0.00019 -0.00012 2.04791 R28 2.04688 -0.00010 -0.00003 -0.00018 -0.00021 2.04667 R29 1.82569 -0.00025 0.00027 -0.00059 -0.00032 1.82536 A1 1.97510 0.00003 -0.00075 0.00080 0.00005 1.97515 A2 1.83889 0.00029 0.00183 0.00152 0.00336 1.84225 A3 1.86507 -0.00018 -0.00188 -0.00068 -0.00256 1.86250 A4 1.97551 -0.00022 -0.00026 -0.00087 -0.00114 1.97437 A5 1.88693 0.00009 0.00050 -0.00040 0.00009 1.88702 A6 1.91912 -0.00001 0.00048 -0.00037 0.00012 1.91924 A7 2.06652 0.00003 0.00001 0.00052 0.00053 2.06706 A8 2.10196 0.00008 -0.00039 0.00058 0.00019 2.10215 A9 2.11461 -0.00011 0.00034 -0.00110 -0.00075 2.11386 A10 2.14344 -0.00007 0.00025 -0.00026 -0.00000 2.14344 A11 2.06221 0.00002 -0.00070 0.00030 -0.00039 2.06182 A12 2.07728 0.00005 0.00041 -0.00004 0.00037 2.07765 A13 2.10009 -0.00004 -0.00038 0.00006 -0.00031 2.09978 A14 2.10384 -0.00007 -0.00083 0.00006 -0.00077 2.10308 A15 2.07924 0.00011 0.00120 -0.00012 0.00108 2.08033 A16 2.09693 0.00000 0.00011 -0.00007 0.00003 2.09696 A17 2.08997 0.00002 -0.00004 0.00022 0.00018 2.09015 A18 2.09629 -0.00003 -0.00006 -0.00015 -0.00021 2.09607 A19 2.09376 0.00006 0.00021 0.00006 0.00027 2.09403 A20 2.09464 -0.00005 -0.00016 -0.00012 -0.00028 2.09436 A21 2.09478 -0.00001 -0.00004 0.00005 0.00001 2.09479 A22 2.09347 -0.00002 -0.00015 0.00001 -0.00014 2.09334 A23 2.09627 -0.00001 0.00009 -0.00013 -0.00005 2.09623 A24 2.09344 0.00003 0.00006 0.00012 0.00018 2.09362 A25 2.10477 -0.00005 -0.00021 -0.00002 -0.00023 2.10455 A26 2.07422 -0.00001 -0.00077 0.00035 -0.00042 2.07380 A27 2.10419 0.00006 0.00097 -0.00033 0.00064 2.10484 A28 2.09062 0.00015 0.00112 0.00003 0.00116 2.09177 A29 2.11504 -0.00017 -0.00140 0.00002 -0.00139 2.11365 A30 2.07753 0.00002 0.00028 -0.00005 0.00023 2.07776 A31 2.10583 -0.00001 -0.00024 0.00009 -0.00016 2.10567 A32 2.08879 -0.00001 -0.00008 0.00002 -0.00007 2.08873 A33 2.08856 0.00002 0.00033 -0.00010 0.00023 2.08879 A34 2.09412 0.00001 0.00008 -0.00007 0.00001 2.09413 A35 2.09146 0.00002 0.00005 0.00017 0.00023 2.09168 A36 2.09757 -0.00003 -0.00013 -0.00010 -0.00023 2.09734 A37 2.08875 0.00003 0.00015 0.00000 0.00015 2.08890 A38 2.09755 -0.00003 -0.00015 -0.00011 -0.00026 2.09729 A39 2.09688 0.00001 -0.00000 0.00010 0.00010 2.09698 A40 2.09829 -0.00002 -0.00017 0.00004 -0.00013 2.09816 A41 2.09470 -0.00001 0.00006 -0.00011 -0.00005 2.09465 A42 2.09019 0.00003 0.00011 0.00007 0.00018 2.09038 A43 2.10183 -0.00002 -0.00008 -0.00002 -0.00011 2.10173 A44 2.08730 -0.00001 -0.00086 0.00042 -0.00044 2.08686 A45 2.09404 0.00003 0.00094 -0.00039 0.00055 2.09459 A46 1.88580 0.00013 -0.00013 0.00099 0.00086 1.88666 D1 3.05283 0.00003 0.00701 -0.00060 0.00642 3.05925 D2 -0.07412 0.00004 0.00865 -0.00034 0.00830 -0.06581 D3 -1.06313 -0.00003 0.00750 -0.00012 0.00739 -1.05574 D4 2.09311 -0.00002 0.00914 0.00014 0.00928 2.10239 D5 0.97794 0.00002 0.00807 -0.00012 0.00795 0.98588 D6 -2.14901 0.00003 0.00971 0.00013 0.00983 -2.13918 D7 -1.73304 0.00010 0.00173 -0.00192 -0.00020 -1.73324 D8 1.40758 0.00012 0.00134 -0.00019 0.00115 1.40873 D9 2.45952 -0.00014 0.00006 -0.00388 -0.00381 2.45570 D10 -0.68304 -0.00012 -0.00032 -0.00214 -0.00246 -0.68551 D11 0.32918 -0.00005 -0.00073 -0.00255 -0.00329 0.32589 D12 -2.81338 -0.00003 -0.00111 -0.00082 -0.00194 -2.81532 D13 3.08113 -0.00010 -0.01143 -0.00202 -0.01345 3.06768 D14 -1.03509 0.00000 -0.01124 -0.00048 -0.01173 -1.04681 D15 1.07715 -0.00004 -0.01044 -0.00185 -0.01229 1.06486 D16 -0.18425 0.00003 -0.00077 -0.00004 -0.00082 -0.18507 D17 2.98184 0.00003 0.00064 -0.00014 0.00049 2.98233 D18 2.94258 0.00002 -0.00243 -0.00028 -0.00271 2.93988 D19 -0.17451 0.00002 -0.00102 -0.00038 -0.00140 -0.17591 D20 -3.10895 -0.00000 0.00255 -0.00131 0.00124 -3.10771 D21 0.03496 0.00001 0.00370 -0.00162 0.00208 0.03704 D22 0.00793 -0.00000 0.00112 -0.00120 -0.00008 0.00785 D23 -3.13134 0.00001 0.00227 -0.00152 0.00075 -3.13058 D24 3.11983 0.00000 -0.00202 0.00116 -0.00086 3.11897 D25 -0.02339 -0.00000 -0.00185 0.00068 -0.00117 -0.02456 D26 0.00178 0.00000 -0.00066 0.00106 0.00040 0.00219 D27 -3.14143 -0.00000 -0.00050 0.00059 0.00009 -3.14134 D28 -0.01121 0.00000 -0.00045 0.00027 -0.00018 -0.01140 D29 3.13451 -0.00000 -0.00083 0.00055 -0.00027 3.13423 D30 3.12809 -0.00001 -0.00159 0.00058 -0.00101 3.12708 D31 -0.00938 -0.00001 -0.00196 0.00086 -0.00110 -0.01048 D32 0.00473 -0.00000 -0.00068 0.00082 0.00014 0.00487 D33 -3.13532 -0.00001 -0.00029 -0.00016 -0.00045 -3.13577 D34 -3.14101 0.00000 -0.00031 0.00054 0.00023 -3.14078 D35 0.00213 -0.00001 0.00009 -0.00045 -0.00036 0.00177 D36 0.00496 -0.00000 0.00114 -0.00096 0.00018 0.00514 D37 -3.13839 0.00000 0.00096 -0.00068 0.00029 -3.13811 D38 -3.13818 0.00001 0.00074 0.00003 0.00077 -3.13741 D39 0.00165 0.00001 0.00057 0.00031 0.00088 0.00253 D40 -0.00822 -0.00000 -0.00046 0.00001 -0.00045 -0.00866 D41 3.13503 0.00000 -0.00063 0.00050 -0.00013 3.13490 D42 3.13514 -0.00000 -0.00028 -0.00027 -0.00056 3.13458 D43 -0.00480 0.00000 -0.00045 0.00021 -0.00024 -0.00504 D44 3.13345 0.00001 0.00058 0.00006 0.00064 3.13409 D45 -0.01183 0.00003 0.00064 0.00109 0.00173 -0.01010 D46 -0.00719 -0.00001 0.00096 -0.00164 -0.00069 -0.00788 D47 3.13071 0.00001 0.00101 -0.00060 0.00041 3.13112 D48 -3.13927 -0.00001 -0.00048 0.00014 -0.00034 -3.13961 D49 0.00785 -0.00001 -0.00005 -0.00071 -0.00076 0.00709 D50 0.00136 0.00001 -0.00086 0.00186 0.00100 0.00236 D51 -3.13471 0.00001 -0.00043 0.00101 0.00058 -3.13413 D52 0.00745 -0.00000 -0.00033 0.00028 -0.00006 0.00739 D53 3.13962 0.00000 -0.00026 0.00060 0.00034 3.13995 D54 -3.13046 -0.00002 -0.00039 -0.00076 -0.00115 -3.13161 D55 0.00171 -0.00001 -0.00031 -0.00044 -0.00075 0.00096 D56 -0.00180 0.00001 -0.00039 0.00089 0.00049 -0.00131 D57 3.13535 -0.00000 -0.00001 -0.00004 -0.00006 3.13529 D58 -3.13394 0.00000 -0.00047 0.00057 0.00009 -3.13384 D59 0.00322 -0.00001 -0.00009 -0.00037 -0.00046 0.00276 D60 -0.00399 -0.00000 0.00049 -0.00067 -0.00018 -0.00417 D61 3.13965 -0.00000 0.00029 -0.00040 -0.00012 3.13954 D62 -3.14114 0.00001 0.00011 0.00026 0.00037 -3.14077 D63 0.00250 0.00001 -0.00009 0.00053 0.00043 0.00293 D64 0.00421 -0.00001 0.00015 -0.00072 -0.00057 0.00363 D65 3.14026 -0.00000 -0.00030 0.00014 -0.00016 3.14010 D66 -3.13943 -0.00001 0.00034 -0.00098 -0.00064 -3.14006 D67 -0.00337 -0.00000 -0.00010 -0.00013 -0.00022 -0.00360 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.028174 0.001800 NO RMS Displacement 0.006747 0.001200 NO Predicted change in Energy=-3.179326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018800 0.069418 0.010471 2 6 0 -0.001456 -0.141789 1.544001 3 6 0 1.310079 -0.084402 2.254591 4 6 0 2.537460 -0.064709 1.581304 5 6 0 3.729455 -0.051481 2.296064 6 6 0 3.709953 -0.044024 3.687858 7 6 0 2.492780 -0.055706 4.367589 8 6 0 1.302774 -0.080922 3.655865 9 1 0 0.352062 -0.096424 4.172641 10 1 0 2.475186 -0.046666 5.450637 11 1 0 4.640530 -0.028247 4.242588 12 1 0 4.673998 -0.043195 1.766066 13 1 0 2.570419 -0.056662 0.500950 14 8 0 -1.033699 -0.366210 2.146925 15 6 0 -1.387236 -0.124716 -0.601055 16 6 0 -1.705450 -1.332775 -1.221107 17 6 0 -2.964021 -1.532717 -1.782003 18 6 0 -3.915512 -0.518512 -1.734781 19 6 0 -3.602229 0.693600 -1.123307 20 6 0 -2.346625 0.888412 -0.558087 21 1 0 -2.106163 1.832445 -0.084823 22 1 0 -4.338574 1.487810 -1.085186 23 1 0 -4.893913 -0.668853 -2.175508 24 1 0 -3.196848 -2.475912 -2.261940 25 1 0 -0.964274 -2.123513 -1.268948 26 8 0 0.510872 1.382175 -0.202195 27 1 0 0.579458 1.527390 -1.154692 28 1 0 0.656497 -0.681152 -0.419085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548104 0.000000 3 C 2.612596 1.492767 0.000000 4 C 3.003327 2.540359 1.400060 0.000000 5 C 4.391807 3.807026 2.419955 1.389931 0.000000 6 C 5.238287 4.287218 2.795583 2.410962 1.391951 7 C 5.030722 3.768457 2.421645 2.786657 2.412592 8 C 3.880471 2.482878 1.401297 2.414231 2.781853 9 H 4.181950 2.652693 2.144028 3.389985 3.863981 10 H 5.985721 4.626511 3.402001 3.869876 3.394782 11 H 6.295213 5.370595 3.879071 3.392147 2.149314 12 H 5.011702 4.681763 3.399457 2.144620 1.083110 13 H 2.638280 2.776643 2.159741 1.080887 2.136779 14 O 2.405042 1.216309 2.363113 3.628223 4.775870 15 C 1.511380 2.553810 3.928339 4.491051 5.880407 16 C 2.515495 3.459460 4.767842 5.240590 6.599272 17 C 3.801858 4.666238 6.054720 6.613106 7.976673 18 C 4.309980 5.119782 6.588652 7.269333 8.655134 19 C 3.809989 4.558287 6.012175 6.751721 8.124090 20 C 2.532347 3.313594 4.714765 5.416615 6.778519 21 H 2.733940 3.313678 4.562660 5.285679 6.578163 22 H 4.676831 5.327177 6.747832 7.536600 8.882306 23 H 5.393540 6.168361 7.645709 8.348888 9.733374 24 H 4.662889 5.490341 6.814012 7.312093 8.638688 25 H 2.709202 3.573084 4.663258 4.962333 6.247697 26 O 1.431472 2.373636 2.970753 3.062907 4.319252 27 H 1.959898 3.225921 3.841209 3.722126 4.931838 28 H 1.097223 2.139515 2.816350 2.814176 4.148686 6 7 8 9 10 6 C 0.000000 7 C 1.394160 0.000000 8 C 2.407675 1.386831 0.000000 9 H 3.393110 2.149962 1.082198 0.000000 10 H 2.152219 1.083229 2.144046 2.478590 0.000000 11 H 1.083488 2.151560 3.389341 4.289580 2.479604 12 H 2.150039 3.394965 3.864960 4.947077 4.290787 13 H 3.384535 3.867418 3.400147 4.289989 4.950613 14 O 4.998051 4.178973 2.795960 2.469138 4.830000 15 C 6.662029 6.304499 5.035816 5.080761 7.179651 16 C 7.421954 7.105600 5.865270 5.903764 7.977717 17 C 8.756570 8.353186 7.062836 6.965424 9.170846 18 C 9.368985 8.861112 7.515388 7.299862 9.627767 19 C 8.784043 8.237750 6.891982 6.656397 8.983302 20 C 7.455175 6.969468 5.658189 5.534672 7.760735 21 H 7.182023 6.673781 5.410597 5.281042 7.427054 22 H 9.481944 8.875956 7.534142 7.221953 9.565508 23 H 10.430531 9.886925 8.529331 8.255115 10.623033 24 H 9.434939 9.065313 7.810440 7.724024 9.877097 25 H 7.123384 6.928029 5.793570 5.954218 7.829176 26 O 5.234565 5.184436 4.201474 4.620678 6.152611 27 H 5.976590 6.054963 5.123603 5.573953 7.049951 28 H 5.157181 5.164820 4.169313 4.638808 6.177690 11 12 13 14 15 11 H 0.000000 12 H 2.476793 0.000000 13 H 4.276215 2.454739 0.000000 14 O 6.058291 5.729502 3.974257 0.000000 15 C 7.733314 6.507570 4.108781 2.781134 0.000000 16 C 8.474976 7.161256 4.782991 3.567791 1.394679 17 C 9.817755 8.552591 6.166088 4.530272 2.421437 18 C 10.448691 9.287709 6.875980 4.836909 2.798676 19 C 9.861895 8.797004 6.426717 4.291266 2.418384 20 C 8.526844 7.453773 5.117817 3.258058 1.395959 21 H 8.228397 7.274228 5.077625 3.311338 2.147983 22 H 10.550257 9.576016 7.255027 4.980576 3.397796 23 H 11.511209 10.366889 7.953267 5.803126 3.882237 24 H 10.474943 9.170232 6.837229 5.344918 3.400199 25 H 8.135170 6.732692 4.460770 3.842021 2.149458 26 O 6.228921 4.820513 2.608907 3.310727 2.456140 27 H 6.931301 5.269043 3.035506 4.133844 2.627519 28 H 6.166847 4.617596 2.213493 3.088747 2.125930 16 17 18 19 20 16 C 0.000000 17 C 1.392330 0.000000 18 C 2.410655 1.391466 0.000000 19 C 2.777324 2.407837 1.393292 0.000000 20 C 2.405072 2.782268 2.413597 1.390671 0.000000 21 H 3.386787 3.865315 3.394570 2.147937 1.083051 22 H 3.861025 3.390949 2.150879 1.083709 2.145920 23 H 3.393813 2.150719 1.083564 2.152174 3.395556 24 H 2.148107 1.083588 2.150765 3.392142 3.865833 25 H 1.084850 2.147383 3.391583 3.862143 3.389382 26 O 3.649825 4.802840 5.055127 4.270853 2.921601 27 H 3.661388 4.723772 4.972623 4.264118 3.053882 28 H 2.578109 3.961168 4.760333 4.530190 3.391400 21 22 23 24 25 21 H 0.000000 22 H 2.470458 0.000000 23 H 4.289407 2.479597 0.000000 24 H 4.948876 4.289450 2.480516 0.000000 25 H 4.284351 4.945839 4.287184 2.468725 0.000000 26 O 2.658080 4.930311 6.108387 5.733635 3.950173 27 H 2.906930 4.918683 5.985261 5.613636 3.965508 28 H 3.749958 5.486239 5.821702 4.633092 2.330143 26 27 28 26 O 0.000000 27 H 0.965941 0.000000 28 H 2.079799 2.329100 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480166 -0.725056 -0.076515 2 6 0 0.475438 0.487317 0.040101 3 6 0 1.946103 0.232979 0.068542 4 6 0 2.491760 -1.048397 0.211725 5 6 0 3.869572 -1.221349 0.271972 6 6 0 4.717048 -0.121256 0.176545 7 6 0 4.183701 1.158026 0.026014 8 6 0 2.808858 1.333448 -0.022318 9 1 0 2.383252 2.322301 -0.132686 10 1 0 4.841411 2.015210 -0.051698 11 1 0 5.790875 -0.259438 0.218369 12 1 0 4.281866 -2.215974 0.389715 13 1 0 1.848435 -1.914766 0.273815 14 8 0 0.031102 1.616457 0.123858 15 6 0 -1.939417 -0.343336 0.019119 16 6 0 -2.620530 -0.500957 1.225921 17 6 0 -3.962514 -0.146339 1.335032 18 6 0 -4.639270 0.362723 0.230932 19 6 0 -3.967179 0.516212 -0.979852 20 6 0 -2.625042 0.167357 -1.084426 21 1 0 -2.106206 0.286740 -2.027590 22 1 0 -4.489567 0.910377 -1.843663 23 1 0 -5.685223 0.634171 0.310987 24 1 0 -4.479467 -0.275715 2.278528 25 1 0 -2.100241 -0.906071 2.087363 26 8 0 -0.145206 -1.360072 -1.314929 27 1 0 -0.675987 -2.163281 -1.393467 28 1 0 -0.246484 -1.392845 0.762145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6708799 0.2519333 0.2432456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.5909771588 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.09D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003719 0.000145 0.000008 Ang= 0.43 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= 14985675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 358. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1520 732. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 9.89D-14 for 2225 2214. Error on total polarization charges = 0.01819 SCF Done: E(RB3LYP) = -691.369049743 A.U. after 10 cycles NFock= 10 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 0.000028921 0.000098101 0.000044367 2 6 0.000013668 0.000027201 -0.000046814 3 6 0.000006022 -0.000055653 0.000054020 4 6 0.000006415 0.000042482 0.000011489 5 6 -0.000002164 0.000003320 -0.000007090 6 6 0.000000519 -0.000017693 -0.000026184 7 6 -0.000043900 0.000004072 -0.000011181 8 6 0.000035370 0.000015462 -0.000014504 9 1 0.000046875 -0.000004296 0.000003301 10 1 0.000009740 -0.000008015 -0.000036132 11 1 -0.000024909 0.000005255 -0.000020673 12 1 -0.000023219 0.000003205 0.000026335 13 1 0.000002830 -0.000027336 0.000034947 14 8 0.000018130 0.000002397 -0.000090546 15 6 0.000005027 -0.000100787 -0.000072329 16 6 0.000059631 0.000075268 0.000056991 17 6 -0.000094870 0.000034780 -0.000018217 18 6 0.000039942 -0.000083905 -0.000039453 19 6 0.000075503 0.000072490 0.000057543 20 6 -0.000081707 -0.000010394 0.000026914 21 1 -0.000033989 -0.000013959 -0.000022506 22 1 0.000015764 -0.000028121 -0.000004203 23 1 0.000026095 0.000004669 0.000017901 24 1 0.000007052 0.000034337 0.000008800 25 1 -0.000032893 0.000022594 0.000002681 26 8 -0.000044029 -0.000050516 -0.000137066 27 1 0.000016518 -0.000035809 0.000121223 28 1 -0.000032341 -0.000009149 0.000080387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137066 RMS 0.000044892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124101 RMS 0.000031505 Search for a local minimum. Step number 8 out of a maximum of 152 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 3 4 5 6 7 8 DE= -4.61D-06 DEPred=-3.18D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.0760D+00 9.3954D-02 Trust test= 1.45D+00 RLast= 3.13D-02 DXMaxT set to 6.40D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00406 0.00639 0.00901 0.01520 Eigenvalues --- 0.01762 0.02036 0.02078 0.02101 0.02117 Eigenvalues --- 0.02120 0.02128 0.02132 0.02134 0.02138 Eigenvalues --- 0.02140 0.02148 0.02148 0.02154 0.02160 Eigenvalues --- 0.02166 0.02174 0.03836 0.05582 0.06371 Eigenvalues --- 0.08369 0.15390 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16014 Eigenvalues --- 0.16085 0.16390 0.18297 0.20244 0.21994 Eigenvalues --- 0.22002 0.22012 0.22071 0.23468 0.23519 Eigenvalues --- 0.24331 0.25170 0.26057 0.28625 0.30508 Eigenvalues --- 0.31343 0.33414 0.34249 0.35052 0.35172 Eigenvalues --- 0.35183 0.35187 0.35197 0.35205 0.35297 Eigenvalues --- 0.35372 0.35937 0.36601 0.40236 0.41684 Eigenvalues --- 0.41853 0.41915 0.42070 0.45348 0.45523 Eigenvalues --- 0.45691 0.46250 0.46289 0.46655 0.46766 Eigenvalues --- 0.50354 0.54806 0.96570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.45808305D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45302 -0.25616 -0.40038 0.19816 0.00535 Iteration 1 RMS(Cart)= 0.00294781 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92549 -0.00012 -0.00025 -0.00009 -0.00034 2.92515 R2 2.85609 0.00001 0.00009 0.00004 0.00013 2.85623 R3 2.70509 -0.00009 -0.00062 0.00021 -0.00040 2.70469 R4 2.07345 -0.00005 -0.00019 0.00014 -0.00005 2.07340 R5 2.82092 0.00002 0.00033 -0.00019 0.00014 2.82107 R6 2.29849 -0.00006 -0.00020 0.00013 -0.00007 2.29842 R7 2.64573 -0.00002 -0.00018 0.00016 -0.00002 2.64571 R8 2.64807 -0.00004 -0.00005 -0.00000 -0.00005 2.64801 R9 2.62659 -0.00005 -0.00047 0.00035 -0.00013 2.62646 R10 2.04258 -0.00004 -0.00033 0.00018 -0.00014 2.04244 R11 2.63041 -0.00007 -0.00044 0.00028 -0.00016 2.63025 R12 2.04678 -0.00003 -0.00025 0.00015 -0.00010 2.04668 R13 2.63458 -0.00003 -0.00037 0.00029 -0.00007 2.63451 R14 2.04750 -0.00003 -0.00029 0.00020 -0.00010 2.04740 R15 2.62073 -0.00006 -0.00040 0.00025 -0.00015 2.62058 R16 2.04701 -0.00004 -0.00028 0.00017 -0.00012 2.04689 R17 2.04506 -0.00004 -0.00032 0.00020 -0.00012 2.04494 R18 2.63556 -0.00010 -0.00058 0.00026 -0.00032 2.63524 R19 2.63798 0.00003 -0.00001 0.00016 0.00016 2.63814 R20 2.63112 0.00002 -0.00027 0.00036 0.00009 2.63122 R21 2.05007 -0.00004 -0.00033 0.00018 -0.00014 2.04993 R22 2.62949 -0.00010 -0.00038 0.00011 -0.00028 2.62921 R23 2.04768 -0.00003 -0.00028 0.00017 -0.00011 2.04758 R24 2.63294 0.00002 -0.00030 0.00038 0.00007 2.63301 R25 2.04764 -0.00003 -0.00027 0.00017 -0.00010 2.04754 R26 2.62799 -0.00010 -0.00040 0.00013 -0.00027 2.62772 R27 2.04791 -0.00003 -0.00026 0.00015 -0.00010 2.04781 R28 2.04667 -0.00003 -0.00029 0.00017 -0.00011 2.04656 R29 1.82536 -0.00012 -0.00051 0.00020 -0.00030 1.82506 A1 1.97515 0.00000 -0.00009 0.00017 0.00009 1.97524 A2 1.84225 0.00004 0.00191 -0.00075 0.00116 1.84341 A3 1.86250 -0.00005 -0.00168 0.00036 -0.00132 1.86118 A4 1.97437 -0.00001 -0.00077 0.00052 -0.00025 1.97412 A5 1.88702 0.00002 0.00028 -0.00022 0.00007 1.88709 A6 1.91924 0.00001 0.00029 -0.00009 0.00020 1.91944 A7 2.06706 -0.00001 0.00052 -0.00036 0.00016 2.06722 A8 2.10215 -0.00008 -0.00054 0.00024 -0.00030 2.10184 A9 2.11386 0.00008 0.00000 0.00012 0.00012 2.11398 A10 2.14344 -0.00006 -0.00006 -0.00014 -0.00019 2.14325 A11 2.06182 0.00008 -0.00006 0.00026 0.00021 2.06203 A12 2.07765 -0.00002 0.00011 -0.00012 -0.00001 2.07764 A13 2.09978 0.00002 -0.00012 0.00015 0.00003 2.09981 A14 2.10308 -0.00000 -0.00051 0.00031 -0.00020 2.10288 A15 2.08033 -0.00001 0.00062 -0.00046 0.00017 2.08049 A16 2.09696 -0.00001 -0.00001 -0.00004 -0.00005 2.09691 A17 2.09015 0.00002 0.00018 -0.00002 0.00016 2.09031 A18 2.09607 -0.00001 -0.00017 0.00006 -0.00011 2.09596 A19 2.09403 0.00000 0.00023 -0.00018 0.00005 2.09409 A20 2.09436 -0.00001 -0.00025 0.00017 -0.00008 2.09428 A21 2.09479 0.00000 0.00002 0.00001 0.00003 2.09481 A22 2.09334 0.00001 -0.00009 0.00010 0.00002 2.09335 A23 2.09623 -0.00001 -0.00005 -0.00005 -0.00010 2.09613 A24 2.09362 0.00000 0.00014 -0.00006 0.00008 2.09370 A25 2.10455 -0.00000 -0.00012 0.00008 -0.00004 2.10451 A26 2.07380 0.00003 -0.00022 0.00031 0.00009 2.07389 A27 2.10484 -0.00002 0.00034 -0.00040 -0.00005 2.10478 A28 2.09177 0.00000 0.00059 -0.00029 0.00029 2.09207 A29 2.11365 0.00001 -0.00075 0.00046 -0.00029 2.11337 A30 2.07776 -0.00001 0.00016 -0.00017 -0.00001 2.07775 A31 2.10567 0.00001 -0.00013 0.00015 0.00002 2.10569 A32 2.08873 0.00000 -0.00003 0.00004 0.00001 2.08874 A33 2.08879 -0.00001 0.00017 -0.00020 -0.00003 2.08876 A34 2.09413 -0.00000 0.00003 -0.00004 -0.00002 2.09411 A35 2.09168 0.00000 0.00013 -0.00007 0.00007 2.09175 A36 2.09734 -0.00000 -0.00016 0.00011 -0.00005 2.09729 A37 2.08890 -0.00000 0.00013 -0.00010 0.00003 2.08893 A38 2.09729 0.00000 -0.00018 0.00013 -0.00005 2.09724 A39 2.09698 0.00000 0.00005 -0.00003 0.00002 2.09700 A40 2.09816 0.00000 -0.00011 0.00010 -0.00002 2.09814 A41 2.09465 -0.00001 -0.00004 -0.00005 -0.00009 2.09456 A42 2.09038 0.00001 0.00015 -0.00005 0.00011 2.09048 A43 2.10173 0.00000 -0.00008 0.00007 -0.00001 2.10172 A44 2.08686 0.00003 -0.00016 0.00031 0.00015 2.08701 A45 2.09459 -0.00003 0.00024 -0.00039 -0.00014 2.09444 A46 1.88666 -0.00001 0.00035 -0.00028 0.00007 1.88673 D1 3.05925 -0.00001 0.00050 0.00019 0.00068 3.05993 D2 -0.06581 0.00000 0.00185 0.00014 0.00199 -0.06382 D3 -1.05574 -0.00000 0.00082 0.00042 0.00124 -1.05450 D4 2.10239 0.00001 0.00217 0.00038 0.00255 2.10494 D5 0.98588 -0.00000 0.00129 0.00012 0.00141 0.98729 D6 -2.13918 0.00001 0.00265 0.00008 0.00272 -2.13646 D7 -1.73324 0.00001 -0.00266 -0.00139 -0.00405 -1.73729 D8 1.40873 0.00001 -0.00262 -0.00131 -0.00393 1.40481 D9 2.45570 -0.00003 -0.00454 -0.00091 -0.00545 2.45025 D10 -0.68551 -0.00003 -0.00451 -0.00083 -0.00533 -0.69084 D11 0.32589 -0.00004 -0.00460 -0.00098 -0.00559 0.32030 D12 -2.81532 -0.00004 -0.00457 -0.00090 -0.00547 -2.82079 D13 3.06768 -0.00004 -0.00355 0.00008 -0.00347 3.06422 D14 -1.04681 -0.00002 -0.00279 0.00010 -0.00269 -1.04951 D15 1.06486 0.00000 -0.00275 0.00011 -0.00264 1.06222 D16 -0.18507 0.00002 0.00345 -0.00081 0.00264 -0.18243 D17 2.98233 0.00001 0.00316 -0.00085 0.00230 2.98464 D18 2.93988 0.00001 0.00209 -0.00077 0.00132 2.94119 D19 -0.17591 -0.00000 0.00179 -0.00081 0.00098 -0.17493 D20 -3.10771 -0.00001 -0.00016 -0.00025 -0.00042 -3.10813 D21 0.03704 -0.00002 0.00069 -0.00129 -0.00060 0.03644 D22 0.00785 0.00000 0.00013 -0.00020 -0.00008 0.00777 D23 -3.13058 -0.00001 0.00098 -0.00124 -0.00026 -3.13084 D24 3.11897 0.00001 -0.00001 0.00022 0.00021 3.11917 D25 -0.02456 0.00001 -0.00005 0.00047 0.00041 -0.02415 D26 0.00219 -0.00000 -0.00030 0.00018 -0.00012 0.00207 D27 -3.14134 0.00000 -0.00033 0.00043 0.00009 -3.14125 D28 -0.01140 0.00000 0.00022 -0.00006 0.00016 -0.01124 D29 3.13423 0.00000 -0.00006 0.00019 0.00012 3.13436 D30 3.12708 0.00001 -0.00062 0.00096 0.00034 3.12742 D31 -0.01048 0.00001 -0.00091 0.00121 0.00030 -0.01017 D32 0.00487 -0.00000 -0.00041 0.00035 -0.00006 0.00481 D33 -3.13577 0.00000 -0.00052 0.00048 -0.00005 -3.13581 D34 -3.14078 -0.00000 -0.00012 0.00011 -0.00002 -3.14079 D35 0.00177 0.00000 -0.00023 0.00023 -0.00001 0.00177 D36 0.00514 -0.00000 0.00024 -0.00038 -0.00013 0.00500 D37 -3.13811 -0.00000 0.00039 -0.00052 -0.00013 -3.13824 D38 -3.13741 -0.00000 0.00036 -0.00050 -0.00014 -3.13755 D39 0.00253 -0.00001 0.00050 -0.00065 -0.00014 0.00239 D40 -0.00866 0.00000 0.00011 0.00011 0.00022 -0.00844 D41 3.13490 -0.00000 0.00015 -0.00014 0.00001 3.13491 D42 3.13458 0.00001 -0.00003 0.00025 0.00022 3.13480 D43 -0.00504 0.00000 0.00001 0.00000 0.00001 -0.00503 D44 3.13409 0.00001 0.00040 0.00028 0.00068 3.13477 D45 -0.01010 0.00000 0.00106 -0.00057 0.00049 -0.00960 D46 -0.00788 0.00001 0.00036 0.00020 0.00056 -0.00732 D47 3.13112 0.00001 0.00103 -0.00065 0.00038 3.13150 D48 -3.13961 -0.00001 -0.00028 -0.00017 -0.00045 -3.14006 D49 0.00709 0.00000 -0.00021 -0.00003 -0.00024 0.00684 D50 0.00236 -0.00001 -0.00025 -0.00009 -0.00034 0.00203 D51 -3.13413 -0.00000 -0.00018 0.00005 -0.00013 -3.13425 D52 0.00739 -0.00001 -0.00022 -0.00014 -0.00036 0.00703 D53 3.13995 -0.00001 0.00001 -0.00043 -0.00042 3.13954 D54 -3.13161 0.00000 -0.00088 0.00070 -0.00018 -3.13179 D55 0.00096 -0.00000 -0.00065 0.00042 -0.00023 0.00072 D56 -0.00131 -0.00000 -0.00004 -0.00002 -0.00006 -0.00137 D57 3.13529 0.00000 -0.00004 0.00016 0.00012 3.13541 D58 -3.13384 -0.00000 -0.00028 0.00026 -0.00001 -3.13385 D59 0.00276 0.00000 -0.00028 0.00045 0.00017 0.00293 D60 -0.00417 0.00001 0.00015 0.00013 0.00029 -0.00388 D61 3.13954 0.00000 0.00014 0.00008 0.00022 3.13976 D62 -3.14077 0.00000 0.00016 -0.00005 0.00010 -3.14067 D63 0.00293 -0.00000 0.00014 -0.00010 0.00004 0.00297 D64 0.00363 0.00000 -0.00001 -0.00008 -0.00008 0.00355 D65 3.14010 -0.00001 -0.00008 -0.00022 -0.00029 3.13981 D66 -3.14006 0.00000 0.00001 -0.00003 -0.00002 -3.14008 D67 -0.00360 -0.00000 -0.00006 -0.00017 -0.00023 -0.00383 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015057 0.001800 NO RMS Displacement 0.002948 0.001200 NO Predicted change in Energy=-6.965239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018660 0.067200 0.010494 2 6 0 -0.001602 -0.141361 1.544210 3 6 0 1.309870 -0.083758 2.255058 4 6 0 2.537198 -0.063044 1.581731 5 6 0 3.729177 -0.049164 2.296374 6 6 0 3.709702 -0.042262 3.688088 7 6 0 2.492622 -0.055087 4.367888 8 6 0 1.302634 -0.080724 3.656305 9 1 0 0.352063 -0.097102 4.173183 10 1 0 2.475215 -0.046605 5.450883 11 1 0 4.640280 -0.026020 4.242702 12 1 0 4.673714 -0.039974 1.766493 13 1 0 2.569895 -0.054879 0.501446 14 8 0 -1.034036 -0.365310 2.146911 15 6 0 -1.387390 -0.126040 -0.600834 16 6 0 -1.705953 -1.332662 -1.223117 17 6 0 -2.964607 -1.531143 -1.784468 18 6 0 -3.915804 -0.516971 -1.734977 19 6 0 -3.602335 0.693737 -1.120731 20 6 0 -2.346729 0.887139 -0.555381 21 1 0 -2.106175 1.830151 -0.080268 22 1 0 -4.338644 1.487811 -1.080716 23 1 0 -4.894215 -0.666225 -2.175921 24 1 0 -3.197641 -2.473135 -2.266530 25 1 0 -0.965043 -2.123449 -1.272584 26 8 0 0.513305 1.378155 -0.206093 27 1 0 0.584625 1.519422 -1.158820 28 1 0 0.655254 -0.686036 -0.416492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547925 0.000000 3 C 2.612632 1.492844 0.000000 4 C 3.003025 2.540285 1.400047 0.000000 5 C 4.391477 3.806963 2.419908 1.389864 0.000000 6 C 5.238069 4.287169 2.795441 2.410796 1.391867 7 C 5.030743 3.768522 2.421524 2.786525 2.412524 8 C 3.880675 2.483074 1.401269 2.414191 2.781819 9 H 4.182392 2.653024 2.144009 3.389926 3.863885 10 H 5.985833 4.626629 3.401868 3.869683 3.394606 11 H 6.294918 5.370496 3.878878 3.391915 2.149147 12 H 5.011326 4.681695 3.399421 2.144614 1.083055 13 H 2.637528 2.776227 2.159549 1.080810 2.136758 14 O 2.404648 1.216274 2.363231 3.628293 4.776033 15 C 1.511451 2.553792 3.928500 4.491096 5.880390 16 C 2.515624 3.461518 4.769973 5.242464 6.601123 17 C 3.801999 4.668082 6.056719 6.614868 7.978489 18 C 4.309948 5.120071 6.589060 7.269652 8.655424 19 C 3.809848 4.556816 6.010841 6.750547 8.122781 20 C 2.532276 3.311452 4.712953 5.415057 6.776859 21 H 2.733853 3.309836 4.559184 5.282740 6.575074 22 H 4.676659 5.324882 6.745586 7.534652 8.880134 23 H 5.393456 6.168672 7.646144 8.349232 9.733709 24 H 4.663053 5.493048 6.817004 7.314782 8.641560 25 H 2.709405 3.576482 4.666886 4.965691 6.251067 26 O 1.431259 2.374367 2.971358 3.060966 4.317571 27 H 1.959642 3.226179 3.840668 3.718516 4.928189 28 H 1.097198 2.138337 2.815749 2.814734 4.149007 6 7 8 9 10 6 C 0.000000 7 C 1.394122 0.000000 8 C 2.407585 1.386752 0.000000 9 H 3.392943 2.149807 1.082135 0.000000 10 H 2.152074 1.083168 2.143973 2.478476 0.000000 11 H 1.083436 2.151499 3.389208 4.289369 2.479441 12 H 2.149850 3.394797 3.864871 4.946927 4.290474 13 H 3.384377 3.867214 3.399963 4.289780 4.950349 14 O 4.998264 4.179270 2.796299 2.469612 4.830388 15 C 6.661998 6.304580 5.036021 5.081119 7.179784 16 C 7.423906 7.107712 5.867512 5.906106 7.979873 17 C 8.758541 8.355333 7.065060 6.967810 9.173103 18 C 9.369276 8.861503 7.515872 7.300502 9.628237 19 C 8.782501 8.236151 6.890470 6.654939 8.981694 20 C 7.453267 6.967475 5.656228 5.532769 7.758752 21 H 7.178501 6.670019 5.406792 5.277223 7.423273 22 H 9.479372 8.873220 7.531513 7.219289 9.562682 23 H 10.430884 9.887381 8.529866 8.255814 10.623586 24 H 9.438115 9.068714 7.813839 7.727603 9.880679 25 H 7.126911 6.931703 5.797330 5.957956 7.832858 26 O 5.234423 5.185864 4.203509 4.623899 6.154706 27 H 5.974738 6.055084 5.124591 5.576512 7.050883 28 H 5.156712 5.163750 4.168115 4.637228 6.176344 11 12 13 14 15 11 H 0.000000 12 H 2.476474 0.000000 13 H 4.276017 2.454917 0.000000 14 O 6.058491 5.729658 3.973945 0.000000 15 C 7.733217 6.507582 4.108551 2.780685 0.000000 16 C 8.476860 7.163027 4.784320 3.569920 1.394509 17 C 9.819698 8.554348 6.167291 4.532330 2.421347 18 C 10.448935 9.288037 6.876002 4.837007 2.798568 19 C 9.860282 8.795873 6.425598 4.288965 2.418328 20 C 8.524891 7.452333 5.116393 3.254870 1.396041 21 H 8.224846 7.271505 5.075171 3.306033 2.148098 22 H 10.547584 9.574096 7.253347 4.977154 3.397750 23 H 11.511524 10.367260 7.953300 5.803310 3.882078 24 H 10.478143 9.172992 6.839162 5.348138 3.400061 25 H 8.138626 6.735907 4.463402 3.845616 2.149248 26 O 6.228596 4.817799 2.604565 3.312184 2.455823 27 H 6.929154 5.264012 3.029226 4.135231 2.628257 28 H 6.166372 4.618532 2.215134 3.086682 2.126022 16 17 18 19 20 16 C 0.000000 17 C 1.392380 0.000000 18 C 2.410559 1.391320 0.000000 19 C 2.777236 2.407765 1.393331 0.000000 20 C 2.404991 2.782178 2.413496 1.390529 0.000000 21 H 3.386690 3.865165 3.394377 2.147672 1.082991 22 H 3.860882 3.390771 2.150814 1.083655 2.145812 23 H 3.393669 2.150513 1.083512 2.152180 3.395405 24 H 2.148145 1.083530 2.150555 3.392006 3.865686 25 H 1.084775 2.147349 3.391396 3.861981 3.389259 26 O 3.648010 4.801163 5.054305 4.271239 2.922824 27 H 3.658587 4.721698 4.973199 4.267767 3.058881 28 H 2.577609 3.960929 4.760416 4.530650 3.392061 21 22 23 24 25 21 H 0.000000 22 H 2.470225 0.000000 23 H 4.289152 2.479518 0.000000 24 H 4.948668 4.289188 2.480221 0.000000 25 H 4.284245 4.945624 4.286946 2.468745 0.000000 26 O 2.661167 4.931369 6.107454 5.731402 3.947677 27 H 2.915515 4.923990 5.985753 5.610086 3.960420 28 H 3.750965 5.486877 5.821734 4.632620 2.329037 26 27 28 26 O 0.000000 27 H 0.965780 0.000000 28 H 2.079737 2.328107 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480080 -0.724603 -0.075996 2 6 0 0.475543 0.487494 0.040946 3 6 0 1.946312 0.233248 0.068865 4 6 0 2.491861 -1.048586 0.208183 5 6 0 3.869595 -1.221885 0.267671 6 6 0 4.717085 -0.121629 0.175516 7 6 0 4.183892 1.158139 0.028970 8 6 0 2.809151 1.333873 -0.018828 9 1 0 2.383747 2.323082 -0.126122 10 1 0 4.841743 2.015376 -0.046053 11 1 0 5.790844 -0.260091 0.216786 12 1 0 4.281927 -2.216798 0.382298 13 1 0 1.848331 -1.914867 0.267996 14 8 0 0.030967 1.616349 0.126744 15 6 0 -1.939407 -0.342806 0.019292 16 6 0 -2.622373 -0.504871 1.224260 17 6 0 -3.964655 -0.150911 1.332482 18 6 0 -4.639529 0.362323 0.229347 19 6 0 -3.965375 0.520784 -0.979694 20 6 0 -2.623205 0.172369 -1.083407 21 1 0 -2.102994 0.295407 -2.025273 22 1 0 -4.486374 0.918440 -1.842676 23 1 0 -5.685587 0.633349 0.308746 24 1 0 -4.483239 -0.284109 2.274483 25 1 0 -2.103497 -0.913097 2.084991 26 8 0 -0.145597 -1.361054 -1.313555 27 1 0 -0.674551 -2.165491 -1.389854 28 1 0 -0.246194 -1.391191 0.763528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6712857 0.2519572 0.2431999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6125704566 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.06D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001028 0.000072 0.000023 Ang= -0.12 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= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 5.74D-15 for 1462 246. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 9.73D-14 for 2222 2211. Error on total polarization charges = 0.01819 SCF Done: E(RB3LYP) = -691.369050658 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000021903 -0.000038953 0.000006921 2 6 0.000042666 0.000031964 -0.000031935 3 6 -0.000025663 -0.000007131 0.000006920 4 6 -0.000026803 0.000007441 0.000008992 5 6 0.000010587 -0.000002977 -0.000011947 6 6 0.000014108 -0.000009149 0.000005863 7 6 -0.000004174 0.000004210 0.000006279 8 6 0.000000841 0.000002873 -0.000045418 9 1 0.000001326 0.000000699 0.000017072 10 1 -0.000001119 -0.000005134 0.000006591 11 1 0.000002615 0.000004219 0.000005724 12 1 0.000002334 -0.000000044 -0.000006748 13 1 0.000021895 -0.000010234 -0.000004698 14 8 -0.000019923 -0.000001261 0.000009988 15 6 0.000033948 -0.000002087 0.000013767 16 6 0.000036867 0.000034037 0.000008882 17 6 -0.000054878 0.000013308 -0.000010022 18 6 0.000010889 -0.000052661 -0.000024915 19 6 0.000035563 0.000046908 0.000028096 20 6 -0.000035052 -0.000025286 0.000007584 21 1 -0.000007882 0.000018627 0.000001158 22 1 -0.000004742 0.000004943 -0.000000148 23 1 -0.000008639 0.000007734 0.000002357 24 1 0.000005350 -0.000007097 0.000000634 25 1 0.000003775 -0.000010935 -0.000007715 26 8 -0.000009489 0.000019490 0.000036927 27 1 0.000011360 -0.000009426 -0.000026346 28 1 -0.000013857 -0.000014077 -0.000003861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054878 RMS 0.000019751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042739 RMS 0.000010933 Search for a local minimum. Step number 9 out of a maximum of 152 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 3 4 5 6 7 8 9 DE= -9.15D-07 DEPred=-6.97D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.49D-02 DXMaxT set to 6.40D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00267 0.00585 0.01008 0.01522 Eigenvalues --- 0.01754 0.02019 0.02084 0.02101 0.02117 Eigenvalues --- 0.02121 0.02126 0.02133 0.02136 0.02138 Eigenvalues --- 0.02143 0.02148 0.02148 0.02152 0.02158 Eigenvalues --- 0.02168 0.02176 0.03781 0.05796 0.06422 Eigenvalues --- 0.08577 0.15508 0.15947 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16067 0.16416 0.18462 0.20587 0.21994 Eigenvalues --- 0.22002 0.22018 0.22050 0.23373 0.23513 Eigenvalues --- 0.24295 0.25056 0.26236 0.28667 0.30491 Eigenvalues --- 0.31614 0.33359 0.34383 0.35056 0.35173 Eigenvalues --- 0.35183 0.35187 0.35197 0.35205 0.35288 Eigenvalues --- 0.35378 0.36199 0.36380 0.40430 0.41719 Eigenvalues --- 0.41853 0.41916 0.42116 0.44877 0.45346 Eigenvalues --- 0.45687 0.45969 0.46279 0.46308 0.46757 Eigenvalues --- 0.51502 0.55609 0.96797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.76758805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22844 0.01563 -0.20632 -0.11757 0.08985 RFO-DIIS coefs: -0.01003 Iteration 1 RMS(Cart)= 0.00190782 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92515 -0.00003 -0.00014 0.00001 -0.00013 2.92502 R2 2.85623 -0.00003 0.00004 -0.00004 -0.00000 2.85622 R3 2.70469 0.00001 -0.00034 0.00022 -0.00012 2.70457 R4 2.07340 0.00000 -0.00012 0.00013 0.00000 2.07341 R5 2.82107 -0.00001 0.00016 -0.00014 0.00002 2.82108 R6 2.29842 0.00002 -0.00011 0.00010 -0.00001 2.29842 R7 2.64571 0.00001 -0.00007 0.00007 -0.00000 2.64571 R8 2.64801 -0.00001 -0.00004 0.00001 -0.00003 2.64798 R9 2.62646 0.00001 -0.00023 0.00020 -0.00003 2.62643 R10 2.04244 0.00000 -0.00020 0.00016 -0.00003 2.04240 R11 2.63025 0.00001 -0.00023 0.00020 -0.00003 2.63022 R12 2.04668 0.00000 -0.00014 0.00012 -0.00002 2.04665 R13 2.63451 0.00001 -0.00016 0.00015 -0.00002 2.63449 R14 2.04740 0.00001 -0.00015 0.00013 -0.00002 2.04737 R15 2.62058 0.00001 -0.00021 0.00017 -0.00004 2.62054 R16 2.04689 0.00001 -0.00016 0.00014 -0.00002 2.04687 R17 2.04494 0.00001 -0.00016 0.00014 -0.00002 2.04492 R18 2.63524 -0.00001 -0.00032 0.00020 -0.00012 2.63512 R19 2.63814 0.00002 0.00003 0.00005 0.00008 2.63821 R20 2.63122 0.00004 -0.00007 0.00014 0.00007 2.63129 R21 2.04993 0.00001 -0.00019 0.00017 -0.00002 2.04991 R22 2.62921 -0.00002 -0.00025 0.00014 -0.00011 2.62910 R23 2.04758 0.00001 -0.00015 0.00013 -0.00002 2.04755 R24 2.63301 0.00004 -0.00009 0.00017 0.00007 2.63309 R25 2.04754 0.00001 -0.00015 0.00012 -0.00002 2.04752 R26 2.62772 -0.00002 -0.00024 0.00012 -0.00012 2.62760 R27 2.04781 0.00001 -0.00014 0.00012 -0.00002 2.04779 R28 2.04656 0.00001 -0.00015 0.00014 -0.00001 2.04654 R29 1.82506 0.00003 -0.00033 0.00027 -0.00006 1.82500 A1 1.97524 0.00002 0.00002 0.00006 0.00008 1.97532 A2 1.84341 -0.00003 0.00109 -0.00078 0.00031 1.84372 A3 1.86118 0.00001 -0.00096 0.00063 -0.00033 1.86085 A4 1.97412 0.00000 -0.00042 0.00028 -0.00014 1.97398 A5 1.88709 -0.00001 0.00008 -0.00010 -0.00002 1.88707 A6 1.91944 0.00001 0.00016 -0.00006 0.00009 1.91953 A7 2.06722 0.00001 0.00032 -0.00023 0.00009 2.06731 A8 2.10184 -0.00001 -0.00028 0.00021 -0.00007 2.10177 A9 2.11398 -0.00001 -0.00005 0.00003 -0.00003 2.11396 A10 2.14325 0.00002 -0.00008 0.00007 -0.00000 2.14325 A11 2.06203 -0.00000 0.00006 -0.00004 0.00002 2.06205 A12 2.07764 -0.00001 0.00001 -0.00004 -0.00002 2.07762 A13 2.09981 0.00001 -0.00002 0.00003 0.00002 2.09983 A14 2.10288 0.00002 -0.00021 0.00020 -0.00000 2.10287 A15 2.08049 -0.00003 0.00022 -0.00023 -0.00001 2.08048 A16 2.09691 -0.00000 -0.00003 0.00002 -0.00001 2.09690 A17 2.09031 -0.00000 0.00013 -0.00010 0.00003 2.09034 A18 2.09596 0.00000 -0.00010 0.00008 -0.00002 2.09594 A19 2.09409 -0.00001 0.00010 -0.00010 -0.00000 2.09409 A20 2.09428 0.00001 -0.00012 0.00012 0.00000 2.09428 A21 2.09481 0.00000 0.00002 -0.00002 -0.00000 2.09481 A22 2.09335 0.00000 -0.00002 0.00003 0.00000 2.09336 A23 2.09613 0.00000 -0.00006 0.00004 -0.00002 2.09611 A24 2.09370 -0.00000 0.00008 -0.00006 0.00002 2.09372 A25 2.10451 0.00001 -0.00005 0.00006 0.00001 2.10452 A26 2.07389 0.00001 -0.00002 0.00007 0.00005 2.07395 A27 2.10478 -0.00002 0.00006 -0.00013 -0.00007 2.10472 A28 2.09207 -0.00001 0.00026 -0.00017 0.00009 2.09216 A29 2.11337 0.00002 -0.00031 0.00023 -0.00008 2.11329 A30 2.07775 -0.00001 0.00005 -0.00006 -0.00001 2.07774 A31 2.10569 0.00000 -0.00004 0.00005 0.00001 2.10570 A32 2.08874 0.00000 -0.00001 0.00003 0.00002 2.08876 A33 2.08876 -0.00001 0.00004 -0.00008 -0.00004 2.08872 A34 2.09411 -0.00000 0.00000 -0.00001 -0.00001 2.09410 A35 2.09175 -0.00001 0.00008 -0.00009 -0.00001 2.09174 A36 2.09729 0.00001 -0.00008 0.00010 0.00002 2.09731 A37 2.08893 -0.00000 0.00005 -0.00005 0.00000 2.08893 A38 2.09724 0.00001 -0.00009 0.00010 0.00002 2.09726 A39 2.09700 -0.00001 0.00003 -0.00005 -0.00002 2.09698 A40 2.09814 0.00000 -0.00004 0.00004 -0.00000 2.09814 A41 2.09456 -0.00000 -0.00005 0.00001 -0.00004 2.09452 A42 2.09048 0.00000 0.00009 -0.00004 0.00004 2.09052 A43 2.10172 0.00001 -0.00003 0.00004 0.00001 2.10173 A44 2.08701 0.00001 0.00003 0.00004 0.00007 2.08708 A45 2.09444 -0.00002 0.00000 -0.00008 -0.00008 2.09436 A46 1.88673 -0.00002 0.00023 -0.00023 -0.00000 1.88673 D1 3.05993 0.00000 -0.00008 0.00063 0.00055 3.06048 D2 -0.06382 -0.00000 0.00057 0.00025 0.00082 -0.06300 D3 -1.05450 0.00000 0.00017 0.00047 0.00064 -1.05386 D4 2.10494 -0.00000 0.00082 0.00009 0.00091 2.10585 D5 0.98729 0.00000 0.00042 0.00032 0.00074 0.98803 D6 -2.13646 -0.00000 0.00108 -0.00007 0.00101 -2.13545 D7 -1.73729 -0.00003 -0.00199 -0.00102 -0.00301 -1.74030 D8 1.40481 -0.00003 -0.00189 -0.00087 -0.00277 1.40204 D9 2.45025 -0.00001 -0.00313 -0.00024 -0.00337 2.44688 D10 -0.69084 -0.00001 -0.00303 -0.00009 -0.00313 -0.69397 D11 0.32030 -0.00001 -0.00311 -0.00027 -0.00339 0.31691 D12 -2.82079 -0.00001 -0.00301 -0.00012 -0.00314 -2.82393 D13 3.06422 -0.00001 -0.00225 0.00071 -0.00154 3.06268 D14 -1.04951 -0.00000 -0.00171 0.00041 -0.00131 -1.05081 D15 1.06222 -0.00001 -0.00178 0.00042 -0.00136 1.06086 D16 -0.18243 -0.00001 0.00151 -0.00100 0.00051 -0.18192 D17 2.98464 -0.00001 0.00128 -0.00092 0.00036 2.98500 D18 2.94119 -0.00000 0.00085 -0.00061 0.00023 2.94143 D19 -0.17493 -0.00000 0.00062 -0.00053 0.00009 -0.17484 D20 -3.10813 -0.00000 -0.00031 0.00009 -0.00022 -3.10835 D21 0.03644 -0.00001 -0.00009 -0.00020 -0.00029 0.03615 D22 0.00777 -0.00000 -0.00008 0.00001 -0.00007 0.00771 D23 -3.13084 -0.00000 0.00014 -0.00028 -0.00014 -3.13098 D24 3.11917 0.00000 0.00018 -0.00003 0.00015 3.11932 D25 -0.02415 0.00000 0.00016 -0.00001 0.00016 -0.02399 D26 0.00207 0.00000 -0.00004 0.00005 0.00000 0.00207 D27 -3.14125 -0.00000 -0.00006 0.00007 0.00002 -3.14124 D28 -0.01124 0.00000 0.00015 -0.00008 0.00007 -0.01117 D29 3.13436 0.00000 0.00006 0.00001 0.00007 3.13443 D30 3.12742 0.00000 -0.00007 0.00021 0.00014 3.12756 D31 -0.01017 0.00000 -0.00016 0.00030 0.00014 -0.01003 D32 0.00481 0.00000 -0.00009 0.00009 -0.00001 0.00481 D33 -3.13581 0.00000 -0.00021 0.00024 0.00003 -3.13578 D34 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D35 0.00177 0.00000 -0.00012 0.00015 0.00003 0.00180 D36 0.00500 -0.00000 -0.00003 -0.00003 -0.00006 0.00495 D37 -3.13824 -0.00000 0.00005 -0.00012 -0.00007 -3.13831 D38 -3.13755 -0.00000 0.00009 -0.00018 -0.00010 -3.13765 D39 0.00239 -0.00000 0.00017 -0.00028 -0.00011 0.00228 D40 -0.00844 0.00000 0.00010 -0.00004 0.00006 -0.00838 D41 3.13491 0.00000 0.00011 -0.00006 0.00005 3.13496 D42 3.13480 0.00000 0.00001 0.00006 0.00007 3.13487 D43 -0.00503 0.00000 0.00003 0.00003 0.00006 -0.00498 D44 3.13477 0.00000 0.00026 0.00005 0.00031 3.13507 D45 -0.00960 0.00000 0.00055 -0.00029 0.00026 -0.00934 D46 -0.00732 -0.00000 0.00016 -0.00009 0.00006 -0.00725 D47 3.13150 -0.00000 0.00045 -0.00043 0.00002 3.13152 D48 -3.14006 -0.00000 -0.00015 -0.00016 -0.00031 -3.14038 D49 0.00684 -0.00000 -0.00014 -0.00003 -0.00017 0.00667 D50 0.00203 -0.00000 -0.00005 -0.00002 -0.00007 0.00196 D51 -3.13425 0.00000 -0.00004 0.00011 0.00008 -3.13418 D52 0.00703 0.00000 -0.00015 0.00014 -0.00001 0.00702 D53 3.13954 0.00000 -0.00005 -0.00002 -0.00007 3.13947 D54 -3.13179 0.00000 -0.00044 0.00048 0.00004 -3.13175 D55 0.00072 0.00000 -0.00034 0.00031 -0.00002 0.00070 D56 -0.00137 -0.00000 0.00003 -0.00008 -0.00005 -0.00142 D57 3.13541 -0.00000 0.00001 -0.00001 -0.00000 3.13541 D58 -3.13385 0.00000 -0.00007 0.00009 0.00002 -3.13384 D59 0.00293 0.00000 -0.00009 0.00015 0.00006 0.00299 D60 -0.00388 -0.00000 0.00008 -0.00003 0.00004 -0.00384 D61 3.13976 0.00000 0.00007 -0.00003 0.00005 3.13981 D62 -3.14067 -0.00000 0.00010 -0.00010 -0.00000 -3.14067 D63 0.00297 -0.00000 0.00010 -0.00009 0.00000 0.00297 D64 0.00355 0.00000 -0.00007 0.00008 0.00001 0.00356 D65 3.13981 -0.00000 -0.00008 -0.00005 -0.00013 3.13968 D66 -3.14008 0.00000 -0.00006 0.00007 0.00001 -3.14007 D67 -0.00383 -0.00000 -0.00008 -0.00006 -0.00013 -0.00396 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007414 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-2.046342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018612 0.065786 0.010475 2 6 0 -0.001596 -0.141414 1.544304 3 6 0 1.309845 -0.083576 2.255210 4 6 0 2.537214 -0.063214 1.581947 5 6 0 3.729145 -0.048830 2.296629 6 6 0 3.709592 -0.041152 3.688323 7 6 0 2.492484 -0.053697 4.368057 8 6 0 1.302550 -0.079758 3.656436 9 1 0 0.351997 -0.095879 4.173330 10 1 0 2.475039 -0.044676 5.451034 11 1 0 4.640126 -0.024488 4.242974 12 1 0 4.673709 -0.039851 1.766820 13 1 0 2.569972 -0.055779 0.501677 14 8 0 -1.034088 -0.364813 2.147103 15 6 0 -1.387503 -0.126841 -0.600677 16 6 0 -1.705954 -1.332327 -1.225074 17 6 0 -2.964695 -1.530015 -1.786607 18 6 0 -3.916014 -0.516137 -1.735121 19 6 0 -3.602668 0.693518 -1.118653 20 6 0 -2.347064 0.886091 -0.553170 21 1 0 -2.106647 1.828327 -0.076467 22 1 0 -4.339141 1.487343 -1.077059 23 1 0 -4.894463 -0.664735 -2.176175 24 1 0 -3.197603 -2.471142 -2.270388 25 1 0 -0.964933 -2.122890 -1.276145 26 8 0 0.514460 1.375952 -0.207755 27 1 0 0.587005 1.515499 -1.160612 28 1 0 0.654563 -0.688639 -0.415581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547854 0.000000 3 C 2.612650 1.492852 0.000000 4 C 3.003066 2.540292 1.400047 0.000000 5 C 4.391505 3.806966 2.419904 1.389848 0.000000 6 C 5.238082 4.287165 2.795425 2.410763 1.391852 7 C 5.030745 3.768516 2.421498 2.786485 2.412502 8 C 3.880681 2.483083 1.401251 2.414161 2.781797 9 H 4.182445 2.653089 2.144017 3.389912 3.863851 10 H 5.985831 4.626621 3.401835 3.869631 3.394565 11 H 6.294921 5.370481 3.878849 3.391873 2.149125 12 H 5.011365 4.681699 3.399415 2.144607 1.083042 13 H 2.637579 2.776214 2.159530 1.080792 2.136722 14 O 2.404534 1.216271 2.363219 3.628300 4.776044 15 C 1.511448 2.553800 3.928568 4.491247 5.880523 16 C 2.515636 3.463028 4.771456 5.243518 6.602277 17 C 3.802038 4.669383 6.058066 6.615864 7.979613 18 C 4.309929 5.120323 6.589343 7.269953 8.655740 19 C 3.809782 4.555894 6.009959 6.750113 8.122236 20 C 2.532249 3.310043 4.711712 5.414432 6.776116 21 H 2.733862 3.307268 4.556809 5.281449 6.573566 22 H 4.676594 5.323410 6.744097 7.533843 8.879124 23 H 5.393425 6.168953 7.646460 8.349558 9.734060 24 H 4.663081 5.494904 6.818988 7.316196 8.643210 25 H 2.709469 3.578994 4.669463 4.967493 6.253064 26 O 1.431196 2.374536 2.971372 3.060353 4.316960 27 H 1.959562 3.226202 3.840231 3.717160 4.926732 28 H 1.097199 2.138024 2.815780 2.815253 4.149517 6 7 8 9 10 6 C 0.000000 7 C 1.394112 0.000000 8 C 2.407563 1.386732 0.000000 9 H 3.392885 2.149740 1.082123 0.000000 10 H 2.152042 1.083155 2.143954 2.478398 0.000000 11 H 1.083424 2.151479 3.389172 4.289288 2.479399 12 H 2.149813 3.394756 3.864836 4.946880 4.290409 13 H 3.384325 3.867157 3.399917 4.289762 4.950280 14 O 4.998261 4.179251 2.796287 2.469646 4.830364 15 C 6.662075 6.304599 5.036032 5.081138 7.179776 16 C 7.425412 7.109493 5.869341 5.908192 7.981802 17 C 8.760005 8.357045 7.066778 6.969795 9.174987 18 C 9.369590 8.861799 7.516164 7.300844 9.628533 19 C 8.781566 8.234877 6.889166 6.653391 8.980214 20 C 7.452055 6.965838 5.654497 5.530732 7.756898 21 H 7.176157 6.666919 5.403516 5.273355 7.419788 22 H 9.477725 8.871031 7.529307 7.216644 9.560132 23 H 10.431249 9.887736 8.530213 8.256219 10.623952 24 H 9.440362 9.071388 7.816479 7.730656 9.883672 25 H 7.129569 6.934862 5.800537 5.961531 7.836282 26 O 5.234164 5.185993 4.203826 4.624563 6.154994 27 H 5.973766 6.054701 5.124530 5.576980 7.050722 28 H 5.156983 5.163748 4.167967 4.636918 6.176244 11 12 13 14 15 11 H 0.000000 12 H 2.476429 0.000000 13 H 4.275958 2.454903 0.000000 14 O 6.058481 5.729674 3.973937 0.000000 15 C 7.733288 6.507757 4.108752 2.780616 0.000000 16 C 8.478368 7.163940 4.784850 3.571983 1.394446 17 C 9.821189 8.555271 6.167832 4.534205 2.421335 18 C 10.449252 9.288368 6.876279 4.837361 2.798550 19 C 9.859322 8.795578 6.425605 4.287520 2.418314 20 C 8.523671 7.451911 5.116353 3.252713 1.396082 21 H 8.222496 7.270559 5.074926 3.302198 2.148173 22 H 10.545881 9.573476 7.253239 4.974844 3.397749 23 H 11.511897 10.367623 7.953585 5.803721 3.882047 24 H 10.480458 9.174300 6.839828 5.350855 3.400021 25 H 8.141293 6.737431 4.464208 3.848928 2.149194 26 O 6.228269 4.816928 2.603513 3.312645 2.455654 27 H 6.928065 5.262141 3.027256 4.135758 2.628591 28 H 6.166680 4.619236 2.216002 3.086058 2.126008 16 17 18 19 20 16 C 0.000000 17 C 1.392418 0.000000 18 C 2.410534 1.391261 0.000000 19 C 2.777209 2.407752 1.393371 0.000000 20 C 2.404964 2.782158 2.413474 1.390466 0.000000 21 H 3.386678 3.865138 3.394327 2.147562 1.082984 22 H 3.860844 3.390724 2.150817 1.083643 2.145771 23 H 3.393650 2.150460 1.083500 2.152194 3.395357 24 H 2.148162 1.083517 2.150505 3.391997 3.865652 25 H 1.084764 2.147352 3.391341 3.861943 3.389240 26 O 3.646909 4.800201 5.053903 4.271556 2.923626 27 H 3.656764 4.720339 4.973407 4.269750 3.061682 28 H 2.577141 3.960638 4.760369 4.530858 3.392413 21 22 23 24 25 21 H 0.000000 22 H 2.470118 0.000000 23 H 4.289062 2.479491 0.000000 24 H 4.948627 4.289143 2.480185 0.000000 25 H 4.284257 4.945574 4.286896 2.468727 0.000000 26 O 2.663096 4.932093 6.107006 5.730095 3.946132 27 H 2.920445 4.926935 5.985923 5.607866 3.957238 28 H 3.751586 5.487215 5.821679 4.632149 2.328178 26 27 28 26 O 0.000000 27 H 0.965750 0.000000 28 H 2.079748 2.327629 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480107 -0.724215 -0.076968 2 6 0 0.475623 0.487449 0.042628 3 6 0 1.946402 0.233117 0.069691 4 6 0 2.491957 -1.049110 0.205322 5 6 0 3.869685 -1.222626 0.263934 6 6 0 4.717173 -0.122152 0.174645 7 6 0 4.183980 1.158030 0.031854 8 6 0 2.809253 1.333933 -0.015137 9 1 0 2.383923 2.323467 -0.119571 10 1 0 4.841845 2.015440 -0.040868 11 1 0 5.790929 -0.260761 0.215191 12 1 0 4.282034 -2.217851 0.375633 13 1 0 1.848425 -1.915511 0.263000 14 8 0 0.031101 1.616090 0.131428 15 6 0 -1.939430 -0.342514 0.018711 16 6 0 -2.623742 -0.510266 1.222063 17 6 0 -3.966179 -0.156792 1.330451 18 6 0 -4.639760 0.361662 0.229042 19 6 0 -3.964199 0.525906 -0.978486 20 6 0 -2.621975 0.177982 -1.082317 21 1 0 -2.100786 0.305437 -2.023046 22 1 0 -4.484229 0.927704 -1.840117 23 1 0 -5.685894 0.632328 0.308518 24 1 0 -4.485826 -0.294510 2.271201 25 1 0 -2.105890 -0.922610 2.081431 26 8 0 -0.145654 -1.358584 -1.315531 27 1 0 -0.673805 -2.163433 -1.392648 28 1 0 -0.246401 -1.392191 0.761504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6715818 0.2519637 0.2431707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6166932872 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.15D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.06D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001538 0.000052 0.000015 Ang= -0.18 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= 15012507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 2217 159. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-14 for 2227 2216. Error on total polarization charges = 0.01819 SCF Done: E(RB3LYP) = -691.369050824 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 -0.000037122 -0.000088126 -0.000001174 2 6 0.000036699 0.000031820 -0.000018044 3 6 -0.000023651 0.000006719 -0.000011394 4 6 -0.000030320 -0.000003232 0.000006516 5 6 0.000013304 -0.000005818 -0.000008952 6 6 0.000015057 -0.000004061 0.000012478 7 6 0.000010235 0.000001472 0.000010172 8 6 -0.000009969 0.000001801 -0.000037556 9 1 -0.000009891 0.000001134 0.000015130 10 1 -0.000003689 -0.000002921 0.000015165 11 1 0.000010166 0.000002175 0.000010289 12 1 0.000008628 -0.000001849 -0.000013901 13 1 0.000019270 -0.000004096 -0.000014533 14 8 -0.000024491 -0.000007845 0.000026142 15 6 0.000040665 0.000025737 0.000030634 16 6 0.000020137 0.000011290 -0.000003435 17 6 -0.000032535 0.000004531 -0.000009351 18 6 0.000000950 -0.000032283 -0.000017117 19 6 0.000015590 0.000029709 0.000016235 20 6 -0.000020404 -0.000017733 0.000003186 21 1 0.000001016 0.000021232 0.000007240 22 1 -0.000008474 0.000012439 0.000000825 23 1 -0.000015854 0.000006629 -0.000001408 24 1 0.000002544 -0.000015502 -0.000001715 25 1 0.000011255 -0.000014945 -0.000009294 26 8 0.000011582 0.000050883 0.000064757 27 1 0.000005484 0.000000053 -0.000051609 28 1 -0.000006180 -0.000009213 -0.000019285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088126 RMS 0.000021606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051359 RMS 0.000013676 Search for a local minimum. Step number 10 out of a maximum of 152 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 3 4 5 6 7 8 9 10 DE= -1.65D-07 DEPred=-2.05D-07 R= 8.06D-01 Trust test= 8.06D-01 RLast= 8.39D-03 DXMaxT set to 6.40D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00183 0.00568 0.01049 0.01527 Eigenvalues --- 0.01786 0.01996 0.02074 0.02100 0.02118 Eigenvalues --- 0.02121 0.02126 0.02132 0.02135 0.02141 Eigenvalues --- 0.02145 0.02148 0.02148 0.02154 0.02160 Eigenvalues --- 0.02168 0.02191 0.03806 0.05892 0.06445 Eigenvalues --- 0.08525 0.14903 0.15962 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16138 0.16330 0.18565 0.20405 0.21995 Eigenvalues --- 0.22002 0.22012 0.22060 0.23269 0.23509 Eigenvalues --- 0.24270 0.25209 0.26344 0.29089 0.30545 Eigenvalues --- 0.31526 0.33410 0.34328 0.35057 0.35173 Eigenvalues --- 0.35183 0.35187 0.35197 0.35205 0.35289 Eigenvalues --- 0.35379 0.36140 0.36802 0.41445 0.41728 Eigenvalues --- 0.41857 0.41925 0.42063 0.44817 0.45358 Eigenvalues --- 0.45687 0.45960 0.46301 0.46335 0.46755 Eigenvalues --- 0.51643 0.60432 0.97532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.48660854D-07. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.85157 -0.51439 -0.33718 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00325877 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92502 -0.00001 -0.00023 0.00005 -0.00018 2.92484 R2 2.85622 -0.00002 0.00004 -0.00012 -0.00008 2.85615 R3 2.70457 0.00005 -0.00024 0.00020 -0.00004 2.70453 R4 2.07341 0.00001 -0.00001 -0.00000 -0.00002 2.07339 R5 2.82108 -0.00001 0.00006 -0.00008 -0.00002 2.82106 R6 2.29842 0.00004 -0.00003 0.00003 0.00000 2.29842 R7 2.64571 0.00001 -0.00001 0.00001 0.00000 2.64571 R8 2.64798 -0.00000 -0.00005 -0.00001 -0.00005 2.64793 R9 2.62643 0.00003 -0.00007 0.00006 -0.00001 2.62642 R10 2.04240 0.00001 -0.00008 0.00005 -0.00003 2.04237 R11 2.63022 0.00003 -0.00008 0.00007 -0.00001 2.63021 R12 2.04665 0.00001 -0.00006 0.00004 -0.00002 2.04663 R13 2.63449 0.00002 -0.00004 0.00003 -0.00001 2.63448 R14 2.04737 0.00001 -0.00005 0.00004 -0.00002 2.04736 R15 2.62054 0.00003 -0.00008 0.00006 -0.00002 2.62052 R16 2.04687 0.00002 -0.00006 0.00004 -0.00002 2.04685 R17 2.04492 0.00002 -0.00006 0.00005 -0.00001 2.04491 R18 2.63512 0.00002 -0.00021 0.00009 -0.00012 2.63500 R19 2.63821 0.00002 0.00012 -0.00001 0.00011 2.63832 R20 2.63129 0.00003 0.00009 0.00003 0.00012 2.63141 R21 2.04991 0.00002 -0.00007 0.00006 -0.00001 2.04990 R22 2.62910 0.00001 -0.00019 0.00005 -0.00014 2.62896 R23 2.04755 0.00001 -0.00006 0.00004 -0.00002 2.04754 R24 2.63309 0.00004 0.00009 0.00005 0.00013 2.63322 R25 2.04752 0.00001 -0.00005 0.00004 -0.00001 2.04750 R26 2.62760 0.00000 -0.00019 0.00004 -0.00015 2.62745 R27 2.04779 0.00001 -0.00005 0.00004 -0.00002 2.04777 R28 2.04654 0.00002 -0.00005 0.00006 0.00001 2.04655 R29 1.82500 0.00005 -0.00015 0.00011 -0.00004 1.82497 A1 1.97532 0.00002 0.00010 0.00007 0.00017 1.97549 A2 1.84372 -0.00004 0.00065 -0.00054 0.00012 1.84383 A3 1.86085 0.00002 -0.00073 0.00057 -0.00015 1.86070 A4 1.97398 0.00001 -0.00021 0.00002 -0.00019 1.97379 A5 1.88707 -0.00002 0.00001 -0.00006 -0.00005 1.88702 A6 1.91953 0.00001 0.00015 -0.00004 0.00011 1.91964 A7 2.06731 0.00001 0.00013 -0.00002 0.00011 2.06742 A8 2.10177 0.00001 -0.00016 0.00011 -0.00005 2.10173 A9 2.11396 -0.00002 0.00002 -0.00008 -0.00007 2.11389 A10 2.14325 0.00003 -0.00006 0.00010 0.00003 2.14328 A11 2.06205 -0.00002 0.00009 -0.00006 0.00003 2.06208 A12 2.07762 -0.00001 -0.00002 -0.00004 -0.00006 2.07756 A13 2.09983 0.00001 0.00002 0.00002 0.00004 2.09987 A14 2.10287 0.00002 -0.00007 0.00015 0.00008 2.10296 A15 2.08048 -0.00002 0.00005 -0.00018 -0.00013 2.08035 A16 2.09690 0.00000 -0.00002 0.00002 -0.00001 2.09689 A17 2.09034 -0.00001 0.00008 -0.00008 0.00000 2.09034 A18 2.09594 0.00001 -0.00005 0.00006 0.00000 2.09594 A19 2.09409 -0.00001 0.00002 -0.00005 -0.00003 2.09406 A20 2.09428 0.00001 -0.00003 0.00006 0.00003 2.09432 A21 2.09481 0.00000 0.00001 -0.00001 -0.00000 2.09481 A22 2.09336 0.00000 0.00001 0.00000 0.00001 2.09337 A23 2.09611 0.00000 -0.00005 0.00004 -0.00001 2.09610 A24 2.09372 -0.00001 0.00004 -0.00004 -0.00000 2.09372 A25 2.10452 0.00001 -0.00000 0.00005 0.00004 2.10456 A26 2.07395 0.00000 0.00008 0.00003 0.00011 2.07406 A27 2.10472 -0.00001 -0.00007 -0.00008 -0.00015 2.10457 A28 2.09216 -0.00001 0.00018 -0.00013 0.00005 2.09221 A29 2.11329 0.00002 -0.00017 0.00016 -0.00001 2.11328 A30 2.07774 -0.00001 -0.00001 -0.00003 -0.00004 2.07770 A31 2.10570 0.00000 0.00002 0.00002 0.00004 2.10574 A32 2.08876 0.00000 0.00002 0.00002 0.00004 2.08880 A33 2.08872 -0.00001 -0.00004 -0.00004 -0.00008 2.08864 A34 2.09410 -0.00000 -0.00002 -0.00000 -0.00002 2.09408 A35 2.09174 -0.00001 0.00001 -0.00006 -0.00005 2.09169 A36 2.09731 0.00001 0.00000 0.00006 0.00006 2.09737 A37 2.08893 -0.00000 0.00001 -0.00002 -0.00001 2.08893 A38 2.09726 0.00001 -0.00000 0.00006 0.00005 2.09731 A39 2.09698 -0.00001 -0.00001 -0.00004 -0.00005 2.09694 A40 2.09814 0.00000 -0.00001 0.00002 0.00001 2.09814 A41 2.09452 -0.00000 -0.00006 0.00001 -0.00005 2.09447 A42 2.09052 -0.00000 0.00007 -0.00003 0.00004 2.09057 A43 2.10173 0.00000 0.00000 0.00002 0.00002 2.10175 A44 2.08708 0.00000 0.00011 0.00001 0.00012 2.08721 A45 2.09436 -0.00001 -0.00012 -0.00003 -0.00015 2.09422 A46 1.88673 -0.00001 0.00002 -0.00004 -0.00002 1.88671 D1 3.06048 0.00001 0.00070 0.00016 0.00086 3.06133 D2 -0.06300 0.00000 0.00137 -0.00037 0.00100 -0.06201 D3 -1.05386 0.00000 0.00096 -0.00016 0.00081 -1.05305 D4 2.10585 -0.00001 0.00164 -0.00069 0.00095 2.10680 D5 0.98803 0.00000 0.00111 -0.00019 0.00092 0.98895 D6 -2.13545 -0.00001 0.00178 -0.00072 0.00106 -2.13439 D7 -1.74030 -0.00003 -0.00393 -0.00091 -0.00484 -1.74514 D8 1.40204 -0.00003 -0.00368 -0.00074 -0.00442 1.39762 D9 2.44688 -0.00000 -0.00471 -0.00027 -0.00498 2.44190 D10 -0.69397 0.00000 -0.00446 -0.00010 -0.00456 -0.69852 D11 0.31691 -0.00000 -0.00477 -0.00019 -0.00496 0.31195 D12 -2.82393 -0.00000 -0.00452 -0.00002 -0.00454 -2.82847 D13 3.06268 0.00000 -0.00248 0.00077 -0.00171 3.06097 D14 -1.05081 0.00000 -0.00202 0.00050 -0.00153 -1.05234 D15 1.06086 -0.00001 -0.00205 0.00041 -0.00164 1.05922 D16 -0.18192 -0.00001 0.00132 -0.00186 -0.00054 -0.18245 D17 2.98500 -0.00001 0.00108 -0.00186 -0.00078 2.98422 D18 2.94143 -0.00001 0.00064 -0.00132 -0.00068 2.94075 D19 -0.17484 -0.00001 0.00040 -0.00132 -0.00092 -0.17576 D20 -3.10835 0.00000 -0.00033 -0.00002 -0.00034 -3.10869 D21 0.03615 -0.00000 -0.00045 -0.00009 -0.00054 0.03561 D22 0.00771 -0.00000 -0.00008 -0.00001 -0.00010 0.00761 D23 -3.13098 -0.00000 -0.00020 -0.00009 -0.00029 -3.13127 D24 3.11932 0.00000 0.00019 0.00010 0.00029 3.11961 D25 -0.02399 -0.00000 0.00027 -0.00004 0.00023 -0.02376 D26 0.00207 0.00000 -0.00004 0.00010 0.00006 0.00213 D27 -3.14124 -0.00000 0.00004 -0.00005 -0.00000 -3.14124 D28 -0.01117 -0.00000 0.00011 -0.00008 0.00004 -0.01113 D29 3.13443 -0.00000 0.00010 -0.00003 0.00008 3.13450 D30 3.12756 0.00000 0.00023 -0.00000 0.00023 3.12779 D31 -0.01003 0.00000 0.00022 0.00005 0.00027 -0.00976 D32 0.00481 0.00000 -0.00002 0.00009 0.00006 0.00487 D33 -3.13578 0.00000 0.00001 0.00011 0.00012 -3.13566 D34 -3.14080 0.00000 -0.00001 0.00003 0.00002 -3.14078 D35 0.00180 0.00000 0.00002 0.00005 0.00008 0.00188 D36 0.00495 -0.00000 -0.00010 -0.00000 -0.00010 0.00485 D37 -3.13831 -0.00000 -0.00010 -0.00000 -0.00011 -3.13842 D38 -3.13765 -0.00000 -0.00013 -0.00003 -0.00016 -3.13781 D39 0.00228 -0.00000 -0.00014 -0.00003 -0.00017 0.00211 D40 -0.00838 -0.00000 0.00013 -0.00009 0.00004 -0.00834 D41 3.13496 0.00000 0.00004 0.00006 0.00010 3.13506 D42 3.13487 -0.00000 0.00014 -0.00009 0.00005 3.13492 D43 -0.00498 0.00000 0.00005 0.00006 0.00011 -0.00486 D44 3.13507 0.00000 0.00049 -0.00010 0.00039 3.13547 D45 -0.00934 -0.00000 0.00039 -0.00009 0.00029 -0.00905 D46 -0.00725 -0.00000 0.00024 -0.00027 -0.00002 -0.00728 D47 3.13152 -0.00000 0.00014 -0.00026 -0.00012 3.13139 D48 -3.14038 -0.00000 -0.00042 -0.00004 -0.00046 -3.14084 D49 0.00667 -0.00000 -0.00023 -0.00001 -0.00023 0.00644 D50 0.00196 0.00000 -0.00017 0.00013 -0.00004 0.00192 D51 -3.13418 0.00000 0.00002 0.00016 0.00019 -3.13399 D52 0.00702 0.00000 -0.00013 0.00020 0.00008 0.00710 D53 3.13947 0.00000 -0.00020 0.00019 -0.00001 3.13946 D54 -3.13175 0.00000 -0.00003 0.00020 0.00017 -3.13157 D55 0.00070 0.00000 -0.00010 0.00018 0.00009 0.00079 D56 -0.00142 -0.00000 -0.00006 -0.00000 -0.00007 -0.00148 D57 3.13541 -0.00000 0.00004 -0.00006 -0.00002 3.13539 D58 -3.13384 -0.00000 0.00001 0.00002 0.00002 -3.13381 D59 0.00299 0.00000 0.00011 -0.00004 0.00007 0.00306 D60 -0.00384 -0.00000 0.00013 -0.00013 0.00000 -0.00383 D61 3.13981 -0.00000 0.00012 -0.00011 0.00001 3.13981 D62 -3.14067 -0.00000 0.00003 -0.00007 -0.00004 -3.14071 D63 0.00297 -0.00000 0.00002 -0.00005 -0.00004 0.00294 D64 0.00356 0.00000 -0.00002 0.00006 0.00005 0.00361 D65 3.13968 -0.00000 -0.00021 0.00003 -0.00018 3.13950 D66 -3.14007 0.00000 0.00000 0.00004 0.00004 -3.14003 D67 -0.00396 -0.00000 -0.00019 0.00001 -0.00018 -0.00414 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013040 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-2.065628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018621 0.063789 0.010532 2 6 0 -0.001575 -0.141796 1.544483 3 6 0 1.309833 -0.083582 2.255397 4 6 0 2.537286 -0.064883 1.582235 5 6 0 3.729170 -0.049643 2.296967 6 6 0 3.709518 -0.039489 3.688637 7 6 0 2.492339 -0.050483 4.368264 8 6 0 1.302471 -0.077351 3.656586 9 1 0 0.351946 -0.092185 4.173560 10 1 0 2.474795 -0.039637 5.451215 11 1 0 4.639988 -0.022051 4.243354 12 1 0 4.673765 -0.041893 1.767216 13 1 0 2.570260 -0.059591 0.501974 14 8 0 -1.034104 -0.364436 2.147504 15 6 0 -1.387694 -0.127911 -0.600407 16 6 0 -1.705581 -1.331477 -1.228643 17 6 0 -2.964413 -1.528142 -1.790495 18 6 0 -3.916268 -0.515053 -1.735491 19 6 0 -3.603471 0.692831 -1.115123 20 6 0 -2.347919 0.884294 -0.549338 21 1 0 -2.108037 1.825231 -0.069798 22 1 0 -4.340430 1.486044 -1.070789 23 1 0 -4.894754 -0.662753 -2.176747 24 1 0 -3.196803 -2.467832 -2.277289 25 1 0 -0.964096 -2.121406 -1.282634 26 8 0 0.515778 1.373119 -0.209330 27 1 0 0.589715 1.510873 -1.162322 28 1 0 0.653624 -0.691924 -0.414684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547760 0.000000 3 C 2.612647 1.492843 0.000000 4 C 3.003243 2.540306 1.400049 0.000000 5 C 4.391650 3.806991 2.419932 1.389842 0.000000 6 C 5.238143 4.287199 2.795462 2.410747 1.391846 7 C 5.030686 3.768512 2.421492 2.786429 2.412472 8 C 3.880582 2.483076 1.401222 2.414095 2.781762 9 H 4.182398 2.653203 2.144055 3.389899 3.863812 10 H 5.985721 4.626597 3.401811 3.869566 3.394529 11 H 6.294981 5.370507 3.878877 3.391864 2.149132 12 H 5.011546 4.681709 3.399426 2.144595 1.083032 13 H 2.638000 2.776314 2.159570 1.080777 2.136626 14 O 2.404420 1.216273 2.363168 3.628235 4.776004 15 C 1.511409 2.553834 3.928642 4.491477 5.880748 16 C 2.515583 3.465430 4.773730 5.244733 6.603752 17 C 3.802056 4.671450 6.060130 6.617033 7.981062 18 C 4.309908 5.120778 6.589802 7.270373 8.656214 19 C 3.809717 4.554531 6.008642 6.749723 8.121653 20 C 2.532255 3.307911 4.709827 5.413850 6.775301 21 H 2.734007 3.303374 4.553234 5.280225 6.571888 22 H 4.676548 5.321200 6.741863 7.533053 8.877982 23 H 5.393397 6.169453 7.646976 8.350007 9.734582 24 H 4.663054 5.497806 6.821998 7.317777 8.645262 25 H 2.709479 3.583000 4.673450 4.969551 6.255596 26 O 1.431177 2.374549 2.971091 3.060073 4.316441 27 H 1.959518 3.226101 3.839486 3.715996 4.925248 28 H 1.097189 2.137817 2.816030 2.815857 4.150249 6 7 8 9 10 6 C 0.000000 7 C 1.394108 0.000000 8 C 2.407558 1.386720 0.000000 9 H 3.392818 2.149634 1.082117 0.000000 10 H 2.152026 1.083147 2.143936 2.478235 0.000000 11 H 1.083415 2.151466 3.389155 4.289183 2.479374 12 H 2.149800 3.394723 3.864790 4.946831 4.290375 13 H 3.384248 3.867086 3.399880 4.289816 4.950201 14 O 4.998263 4.179251 2.796306 2.469850 4.830359 15 C 6.662228 6.304628 5.036023 5.081179 7.179745 16 C 7.427798 7.112584 5.872535 5.912111 7.985292 17 C 8.762324 8.360019 7.069780 6.973533 9.178398 18 C 9.370162 8.862386 7.516735 7.301600 9.629146 19 C 8.780217 8.232797 6.886991 6.650695 8.977673 20 C 7.450259 6.963097 5.651540 5.527074 7.753635 21 H 7.172654 6.661693 5.397900 5.266317 7.413614 22 H 9.475286 8.867409 7.525597 7.211962 9.555707 23 H 10.431907 9.888437 8.530889 8.257107 10.624704 24 H 9.443855 9.075973 7.821044 7.736328 9.889030 25 H 7.133763 6.940339 5.806150 5.968229 7.842477 26 O 5.233506 5.185345 4.203339 4.624249 6.154299 27 H 5.972319 6.053527 5.123704 5.576554 7.049572 28 H 5.157655 5.164195 4.168207 4.637099 6.176643 11 12 13 14 15 11 H 0.000000 12 H 2.476448 0.000000 13 H 4.275874 2.454767 0.000000 14 O 6.058476 5.729610 3.973933 0.000000 15 C 7.733445 6.508020 4.109174 2.780645 0.000000 16 C 8.480778 7.164793 4.784929 3.575531 1.394383 17 C 9.823571 8.556168 6.168035 4.537416 2.421363 18 C 10.449839 9.288784 6.876681 4.838100 2.798568 19 C 9.857937 8.795472 6.426204 4.285347 2.418309 20 C 8.521866 7.451731 5.117096 3.249369 1.396138 21 H 8.218976 7.270049 5.076017 3.296120 2.148303 22 H 10.543357 9.573118 7.253979 4.971266 3.397759 23 H 11.512579 10.368069 7.953979 5.804546 3.882058 24 H 10.484079 9.175459 6.839806 5.355402 3.400006 25 H 8.145525 6.738800 4.464031 3.854567 2.149160 26 O 6.227519 4.816414 2.603749 3.312990 2.455451 27 H 6.926463 5.260488 3.026351 4.136245 2.628974 28 H 6.167426 4.620040 2.216665 3.085529 2.125931 16 17 18 19 20 16 C 0.000000 17 C 1.392484 0.000000 18 C 2.410514 1.391188 0.000000 19 C 2.777173 2.407746 1.393442 0.000000 20 C 2.404932 2.782154 2.413472 1.390388 0.000000 21 H 3.386695 3.865138 3.394284 2.147407 1.082989 22 H 3.860800 3.390681 2.150844 1.083634 2.145720 23 H 3.393658 2.150420 1.083493 2.152223 3.395317 24 H 2.148186 1.083509 2.150471 3.392020 3.865640 25 H 1.084759 2.147360 3.391279 3.861902 3.389236 26 O 3.645310 4.798868 5.053454 4.272173 2.924948 27 H 3.654003 4.718266 4.973608 4.272496 3.065623 28 H 2.576316 3.960089 4.760223 4.531116 3.392913 21 22 23 24 25 21 H 0.000000 22 H 2.469941 0.000000 23 H 4.288949 2.479465 0.000000 24 H 4.948618 4.289133 2.480214 0.000000 25 H 4.284334 4.945524 4.286861 2.468670 0.000000 26 O 2.666136 4.933318 6.106502 5.728230 3.943820 27 H 2.927507 4.931057 5.986076 5.604549 3.952499 28 H 3.752571 5.487677 5.821530 4.631299 2.326751 26 27 28 26 O 0.000000 27 H 0.965731 0.000000 28 H 2.079802 2.327093 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480176 -0.723420 -0.079883 2 6 0 0.475746 0.487307 0.046269 3 6 0 1.946503 0.232724 0.071582 4 6 0 2.492036 -1.050202 0.200539 5 6 0 3.869772 -1.224179 0.257431 6 6 0 4.717333 -0.123379 0.173090 7 6 0 4.184166 1.157547 0.037075 8 6 0 2.809440 1.333812 -0.008228 9 1 0 2.384299 2.323951 -0.107515 10 1 0 4.842063 2.015248 -0.031690 11 1 0 5.791096 -0.262287 0.212163 12 1 0 4.282065 -2.219990 0.363884 13 1 0 1.848543 -1.916851 0.254532 14 8 0 0.031396 1.615481 0.141635 15 6 0 -1.939475 -0.342102 0.017057 16 6 0 -2.625902 -0.521279 1.217482 17 6 0 -3.968574 -0.168759 1.326909 18 6 0 -4.640177 0.360125 0.229352 19 6 0 -3.962445 0.535846 -0.975423 20 6 0 -2.620114 0.188929 -1.080184 21 1 0 -2.097439 0.325224 -2.018853 22 1 0 -4.480989 0.945833 -1.834077 23 1 0 -5.686434 0.630086 0.309507 24 1 0 -4.489823 -0.315458 2.265403 25 1 0 -2.109665 -0.941927 2.073786 26 8 0 -0.145502 -1.351651 -1.321490 27 1 0 -0.672737 -2.156736 -1.402092 28 1 0 -0.246931 -1.395556 0.755373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6720758 0.2519658 0.2431283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6161995820 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.15D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.06D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003221 0.000082 0.000025 Ang= -0.37 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= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 2226 358. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-14 for 2225 2218. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369051181 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 -0.000046602 -0.000105508 -0.000000793 2 6 0.000013773 0.000005870 0.000000178 3 6 -0.000004251 0.000028062 -0.000032244 4 6 -0.000020644 -0.000015910 0.000001789 5 6 0.000009341 -0.000007304 -0.000000774 6 6 0.000008334 0.000001274 0.000016338 7 6 0.000027906 -0.000003411 0.000008794 8 6 -0.000022333 0.000001532 -0.000010139 9 1 -0.000021103 0.000000794 0.000005035 10 1 -0.000005303 0.000000916 0.000020607 11 1 0.000016569 -0.000001844 0.000011557 12 1 0.000013969 -0.000004772 -0.000018468 13 1 0.000004014 0.000006330 -0.000025352 14 8 -0.000021022 -0.000015574 0.000037862 15 6 0.000039241 0.000036371 0.000034604 16 6 -0.000008988 -0.000014859 -0.000017833 17 6 0.000004437 -0.000005479 -0.000005602 18 6 -0.000009181 0.000003144 -0.000002320 19 6 -0.000010494 -0.000000182 -0.000002695 20 6 -0.000006480 0.000006444 -0.000000754 21 1 0.000013440 0.000015428 0.000012737 22 1 -0.000010829 0.000017709 0.000002362 23 1 -0.000019867 0.000003423 -0.000005009 24 1 -0.000002394 -0.000019588 -0.000004408 25 1 0.000017003 -0.000014720 -0.000008027 26 8 0.000037345 0.000075729 0.000072444 27 1 -0.000003570 0.000010451 -0.000065424 28 1 0.000007688 -0.000004325 -0.000024465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105508 RMS 0.000023821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089529 RMS 0.000016896 Search for a local minimum. Step number 11 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 DE= -3.57D-07 DEPred=-2.07D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.23D-02 DXMaxT set to 6.40D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00191 0.00561 0.00979 0.01532 Eigenvalues --- 0.01790 0.02036 0.02071 0.02100 0.02118 Eigenvalues --- 0.02121 0.02127 0.02130 0.02135 0.02141 Eigenvalues --- 0.02145 0.02148 0.02148 0.02156 0.02165 Eigenvalues --- 0.02175 0.02227 0.03883 0.05679 0.06490 Eigenvalues --- 0.08433 0.14956 0.15962 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16176 0.16349 0.18297 0.20066 0.21996 Eigenvalues --- 0.22002 0.22011 0.22070 0.23347 0.23516 Eigenvalues --- 0.24309 0.25282 0.26306 0.29671 0.30431 Eigenvalues --- 0.31482 0.33362 0.34413 0.35057 0.35174 Eigenvalues --- 0.35183 0.35187 0.35197 0.35205 0.35294 Eigenvalues --- 0.35380 0.35975 0.37046 0.41596 0.41722 Eigenvalues --- 0.41851 0.41915 0.42326 0.45042 0.45479 Eigenvalues --- 0.45680 0.46144 0.46300 0.46682 0.46791 Eigenvalues --- 0.51282 0.58778 0.97070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.39449288D-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: 1.02412 1.08988 -1.11401 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321552 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92484 0.00002 -0.00015 0.00003 -0.00013 2.92471 R2 2.85615 -0.00001 -0.00001 -0.00007 -0.00008 2.85607 R3 2.70453 0.00009 -0.00013 0.00022 0.00009 2.70462 R4 2.07339 0.00002 0.00000 -0.00002 -0.00002 2.07337 R5 2.82106 -0.00001 0.00002 -0.00006 -0.00004 2.82103 R6 2.29842 0.00004 -0.00001 0.00002 0.00002 2.29844 R7 2.64571 0.00001 -0.00000 0.00001 0.00001 2.64571 R8 2.64793 0.00002 -0.00004 0.00001 -0.00003 2.64789 R9 2.62642 0.00004 -0.00003 0.00006 0.00003 2.62645 R10 2.04237 0.00002 -0.00004 0.00005 0.00001 2.04238 R11 2.63021 0.00004 -0.00003 0.00006 0.00003 2.63024 R12 2.04663 0.00002 -0.00003 0.00004 0.00001 2.04664 R13 2.63448 0.00002 -0.00002 0.00004 0.00002 2.63450 R14 2.04736 0.00002 -0.00003 0.00004 0.00001 2.04737 R15 2.62052 0.00004 -0.00004 0.00007 0.00003 2.62055 R16 2.04685 0.00002 -0.00003 0.00004 0.00001 2.04686 R17 2.04491 0.00002 -0.00003 0.00004 0.00002 2.04492 R18 2.63500 0.00005 -0.00014 0.00011 -0.00002 2.63498 R19 2.63832 0.00002 0.00009 -0.00001 0.00008 2.63840 R20 2.63141 0.00002 0.00008 0.00003 0.00011 2.63152 R21 2.04990 0.00002 -0.00002 0.00005 0.00002 2.04992 R22 2.62896 0.00003 -0.00013 0.00006 -0.00007 2.62890 R23 2.04754 0.00002 -0.00003 0.00004 0.00001 2.04755 R24 2.63322 0.00003 0.00009 0.00004 0.00012 2.63335 R25 2.04750 0.00002 -0.00002 0.00004 0.00001 2.04752 R26 2.62745 0.00003 -0.00013 0.00006 -0.00007 2.62738 R27 2.04777 0.00002 -0.00003 0.00003 0.00001 2.04778 R28 2.04655 0.00002 -0.00001 0.00005 0.00003 2.04659 R29 1.82497 0.00007 -0.00006 0.00008 0.00002 1.82498 A1 1.97549 0.00003 0.00010 0.00006 0.00016 1.97565 A2 1.84383 -0.00004 0.00034 -0.00050 -0.00016 1.84368 A3 1.86070 0.00002 -0.00037 0.00047 0.00010 1.86079 A4 1.97379 0.00000 -0.00016 0.00005 -0.00012 1.97367 A5 1.88702 -0.00001 -0.00002 -0.00002 -0.00004 1.88699 A6 1.91964 0.00000 0.00011 -0.00004 0.00007 1.91971 A7 2.06742 -0.00001 0.00011 -0.00007 0.00004 2.06746 A8 2.10173 0.00003 -0.00008 0.00009 0.00001 2.10174 A9 2.11389 -0.00002 -0.00003 -0.00001 -0.00005 2.11384 A10 2.14328 0.00002 -0.00000 0.00004 0.00004 2.14332 A11 2.06208 -0.00002 0.00003 -0.00000 0.00003 2.06211 A12 2.07756 0.00000 -0.00002 -0.00004 -0.00006 2.07750 A13 2.09987 -0.00000 0.00002 0.00003 0.00005 2.09992 A14 2.10296 0.00000 -0.00000 0.00012 0.00012 2.10308 A15 2.08035 -0.00000 -0.00001 -0.00015 -0.00017 2.08019 A16 2.09689 0.00000 -0.00001 0.00001 0.00000 2.09689 A17 2.09034 -0.00001 0.00003 -0.00006 -0.00003 2.09032 A18 2.09594 0.00001 -0.00002 0.00005 0.00003 2.09597 A19 2.09406 -0.00001 -0.00000 -0.00005 -0.00005 2.09401 A20 2.09432 0.00001 0.00000 0.00005 0.00005 2.09437 A21 2.09481 0.00000 -0.00000 0.00000 -0.00000 2.09481 A22 2.09337 -0.00000 0.00001 0.00001 0.00002 2.09339 A23 2.09610 0.00001 -0.00002 0.00004 0.00001 2.09611 A24 2.09372 -0.00001 0.00002 -0.00005 -0.00003 2.09369 A25 2.10456 0.00000 0.00001 0.00003 0.00005 2.10460 A26 2.07406 -0.00001 0.00006 0.00003 0.00009 2.07415 A27 2.10457 0.00000 -0.00008 -0.00006 -0.00014 2.10443 A28 2.09221 0.00000 0.00011 -0.00012 -0.00001 2.09220 A29 2.11328 0.00000 -0.00009 0.00015 0.00006 2.11334 A30 2.07770 -0.00000 -0.00001 -0.00004 -0.00005 2.07765 A31 2.10574 0.00000 0.00002 0.00002 0.00004 2.10578 A32 2.08880 0.00000 0.00002 0.00001 0.00004 2.08883 A33 2.08864 -0.00000 -0.00004 -0.00004 -0.00008 2.08857 A34 2.09408 -0.00000 -0.00001 -0.00000 -0.00002 2.09407 A35 2.09169 -0.00000 -0.00001 -0.00004 -0.00005 2.09164 A36 2.09737 0.00001 0.00003 0.00004 0.00007 2.09744 A37 2.08893 -0.00000 0.00001 -0.00002 -0.00002 2.08891 A38 2.09731 0.00000 0.00002 0.00004 0.00006 2.09737 A39 2.09694 -0.00000 -0.00002 -0.00002 -0.00005 2.09689 A40 2.09814 0.00000 -0.00000 0.00002 0.00002 2.09816 A41 2.09447 0.00000 -0.00004 0.00001 -0.00003 2.09445 A42 2.09057 -0.00000 0.00005 -0.00003 0.00001 2.09058 A43 2.10175 0.00000 0.00001 0.00002 0.00002 2.10177 A44 2.08721 -0.00001 0.00008 0.00000 0.00008 2.08729 A45 2.09422 0.00001 -0.00009 -0.00002 -0.00011 2.09411 A46 1.88671 -0.00001 -0.00001 -0.00001 -0.00002 1.88669 D1 3.06133 0.00001 0.00063 0.00056 0.00119 3.06252 D2 -0.06201 0.00000 0.00094 0.00016 0.00110 -0.06091 D3 -1.05305 0.00001 0.00073 0.00030 0.00103 -1.05202 D4 2.10680 -0.00000 0.00104 -0.00010 0.00094 2.10774 D5 0.98895 0.00000 0.00085 0.00024 0.00108 0.99003 D6 -2.13439 -0.00001 0.00115 -0.00016 0.00099 -2.13340 D7 -1.74514 -0.00003 -0.00347 -0.00014 -0.00361 -1.74876 D8 1.39762 -0.00002 -0.00319 -0.00009 -0.00328 1.39434 D9 2.44190 0.00000 -0.00388 0.00044 -0.00344 2.43846 D10 -0.69852 0.00001 -0.00359 0.00049 -0.00311 -0.70163 D11 0.31195 0.00001 -0.00389 0.00047 -0.00342 0.30853 D12 -2.82847 0.00001 -0.00360 0.00051 -0.00309 -2.83156 D13 3.06097 0.00000 -0.00175 0.00027 -0.00149 3.05949 D14 -1.05234 0.00001 -0.00149 0.00002 -0.00147 -1.05381 D15 1.05922 -0.00000 -0.00155 0.00000 -0.00155 1.05768 D16 -0.18245 -0.00002 0.00055 -0.00293 -0.00238 -0.18483 D17 2.98422 -0.00002 0.00038 -0.00286 -0.00247 2.98174 D18 2.94075 -0.00001 0.00024 -0.00252 -0.00228 2.93847 D19 -0.17576 -0.00001 0.00007 -0.00245 -0.00238 -0.17814 D20 -3.10869 0.00001 -0.00025 0.00014 -0.00011 -3.10880 D21 0.03561 0.00001 -0.00033 -0.00007 -0.00040 0.03521 D22 0.00761 0.00000 -0.00008 0.00007 -0.00001 0.00760 D23 -3.13127 0.00000 -0.00016 -0.00015 -0.00030 -3.13158 D24 3.11961 -0.00000 0.00017 0.00002 0.00019 3.11980 D25 -0.02376 -0.00000 0.00018 -0.00011 0.00007 -0.02369 D26 0.00213 0.00000 0.00001 0.00009 0.00010 0.00223 D27 -3.14124 -0.00000 0.00002 -0.00004 -0.00002 -3.14126 D28 -0.01113 -0.00000 0.00008 -0.00019 -0.00011 -0.01124 D29 3.13450 -0.00000 0.00008 -0.00012 -0.00004 3.13447 D30 3.12779 -0.00000 0.00016 0.00003 0.00018 3.12797 D31 -0.00976 -0.00000 0.00016 0.00009 0.00025 -0.00951 D32 0.00487 0.00000 -0.00000 0.00014 0.00014 0.00501 D33 -3.13566 0.00000 0.00004 0.00014 0.00018 -3.13548 D34 -3.14078 0.00000 -0.00001 0.00008 0.00007 -3.14071 D35 0.00188 0.00000 0.00003 0.00008 0.00011 0.00199 D36 0.00485 0.00000 -0.00007 0.00002 -0.00005 0.00479 D37 -3.13842 0.00000 -0.00008 0.00002 -0.00006 -3.13848 D38 -3.13781 0.00000 -0.00011 0.00002 -0.00010 -3.13790 D39 0.00211 0.00000 -0.00012 0.00002 -0.00010 0.00201 D40 -0.00834 -0.00000 0.00007 -0.00013 -0.00006 -0.00841 D41 3.13506 -0.00000 0.00006 0.00000 0.00006 3.13512 D42 3.13492 -0.00000 0.00008 -0.00014 -0.00006 3.13486 D43 -0.00486 -0.00000 0.00007 -0.00000 0.00006 -0.00480 D44 3.13547 0.00000 0.00035 -0.00009 0.00026 3.13573 D45 -0.00905 -0.00000 0.00030 -0.00019 0.00011 -0.00894 D46 -0.00728 -0.00000 0.00007 -0.00013 -0.00006 -0.00734 D47 3.13139 -0.00000 0.00002 -0.00023 -0.00022 3.13118 D48 -3.14084 -0.00000 -0.00036 0.00003 -0.00033 -3.14117 D49 0.00644 -0.00000 -0.00019 0.00005 -0.00014 0.00630 D50 0.00192 0.00000 -0.00008 0.00008 -0.00000 0.00192 D51 -3.13399 0.00000 0.00009 0.00010 0.00019 -3.13380 D52 0.00710 0.00000 -0.00001 0.00009 0.00009 0.00718 D53 3.13946 0.00000 -0.00008 0.00011 0.00003 3.13949 D54 -3.13157 0.00000 0.00005 0.00019 0.00024 -3.13133 D55 0.00079 0.00000 -0.00002 0.00021 0.00019 0.00098 D56 -0.00148 0.00000 -0.00005 0.00001 -0.00004 -0.00153 D57 3.13539 -0.00000 -0.00000 -0.00000 -0.00001 3.13539 D58 -3.13381 -0.00000 0.00002 -0.00001 0.00001 -3.13381 D59 0.00306 -0.00000 0.00007 -0.00002 0.00005 0.00311 D60 -0.00383 -0.00000 0.00005 -0.00007 -0.00002 -0.00385 D61 3.13981 -0.00000 0.00005 -0.00010 -0.00004 3.13977 D62 -3.14071 -0.00000 -0.00000 -0.00005 -0.00006 -3.14077 D63 0.00294 -0.00000 0.00000 -0.00008 -0.00008 0.00285 D64 0.00361 0.00000 0.00002 0.00002 0.00004 0.00365 D65 3.13950 0.00000 -0.00015 0.00000 -0.00015 3.13935 D66 -3.14003 0.00000 0.00001 0.00005 0.00007 -3.13996 D67 -0.00414 0.00000 -0.00015 0.00003 -0.00012 -0.00427 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012283 0.001800 NO RMS Displacement 0.003216 0.001200 NO Predicted change in Energy=-1.523872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018691 0.062199 0.010636 2 6 0 -0.001477 -0.143108 1.544554 3 6 0 1.309883 -0.084083 2.255450 4 6 0 2.537438 -0.067635 1.582411 5 6 0 3.729283 -0.051369 2.297216 6 6 0 3.709518 -0.037807 3.688870 7 6 0 2.492236 -0.046579 4.368363 8 6 0 1.302425 -0.074569 3.656603 9 1 0 0.351895 -0.087645 4.173633 10 1 0 2.474541 -0.033138 5.451289 11 1 0 4.639927 -0.019407 4.243670 12 1 0 4.673916 -0.045413 1.767500 13 1 0 2.570690 -0.065170 0.502143 14 8 0 -1.033879 -0.366105 2.147681 15 6 0 -1.387882 -0.128677 -0.600198 16 6 0 -1.705111 -1.330524 -1.232020 17 6 0 -2.963996 -1.526395 -1.794172 18 6 0 -3.916494 -0.514141 -1.735923 19 6 0 -3.604338 0.692132 -1.111965 20 6 0 -2.348834 0.882726 -0.545874 21 1 0 -2.109536 1.822486 -0.063700 22 1 0 -4.341819 1.484724 -1.065133 23 1 0 -4.895012 -0.661124 -2.177361 24 1 0 -3.195793 -2.464804 -2.283729 25 1 0 -0.963068 -2.119752 -1.288772 26 8 0 0.516350 1.371299 -0.209343 27 1 0 0.591503 1.508453 -1.162336 28 1 0 0.653044 -0.693909 -0.414659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547692 0.000000 3 C 2.612603 1.492823 0.000000 4 C 3.003520 2.540318 1.400052 0.000000 5 C 4.391885 3.807031 2.419982 1.389858 0.000000 6 C 5.238221 4.287268 2.795548 2.410775 1.391861 7 C 5.030545 3.768530 2.421522 2.786399 2.412459 8 C 3.880352 2.483064 1.401205 2.414038 2.781746 9 H 4.182145 2.653301 2.144104 3.389902 3.863808 10 H 5.985482 4.626590 3.401825 3.869543 3.394537 11 H 6.295074 5.370583 3.878969 3.391915 2.149181 12 H 5.011857 4.681724 3.399457 2.144595 1.083036 13 H 2.638693 2.776461 2.159648 1.080782 2.136543 14 O 2.404373 1.216283 2.363127 3.628074 4.775890 15 C 1.511368 2.553877 3.928695 4.491731 5.881017 16 C 2.515528 3.467230 4.775588 5.245487 6.604875 17 C 3.802076 4.673018 6.061827 6.617785 7.982177 18 C 4.309931 5.121187 6.590221 7.270760 8.656689 19 C 3.809712 4.553606 6.007625 6.749690 8.121410 20 C 2.532298 3.306405 4.708327 5.413727 6.774895 21 H 2.734185 3.300599 4.550373 5.279831 6.570926 22 H 4.676568 5.319668 6.740115 7.532827 8.877367 23 H 5.393425 6.169902 7.647451 8.350415 9.735097 24 H 4.663028 5.499971 6.824448 7.318702 8.646757 25 H 2.709468 3.586016 4.676725 4.970756 6.257449 26 O 1.431224 2.374390 2.970360 3.060345 4.316221 27 H 1.959554 3.225916 3.838424 3.715421 4.924145 28 H 1.097180 2.137825 2.816523 2.816282 4.150947 6 7 8 9 10 6 C 0.000000 7 C 1.394117 0.000000 8 C 2.407591 1.386736 0.000000 9 H 3.392804 2.149574 1.082127 0.000000 10 H 2.152048 1.083153 2.143938 2.478105 0.000000 11 H 1.083421 2.151479 3.389191 4.289147 2.479401 12 H 2.149834 3.394734 3.864779 4.946830 4.290419 13 H 3.384215 3.867061 3.399883 4.289919 4.950183 14 O 4.998286 4.179356 2.796454 2.470302 4.830497 15 C 6.662421 6.304654 5.035974 5.081139 7.179689 16 C 7.429972 7.115513 5.875485 5.915835 7.988699 17 C 8.764442 8.362845 7.072560 6.977094 9.181733 18 C 9.370771 8.862999 7.517292 7.302321 9.629782 19 C 8.779141 8.230912 6.885012 6.648111 8.975248 20 C 7.448764 6.960553 5.648798 5.523523 7.750466 21 H 7.169650 6.656794 5.392676 5.259490 7.407578 22 H 9.473261 8.864089 7.522211 7.207493 9.551461 23 H 10.432600 9.889167 8.531554 8.257969 10.625488 24 H 9.446988 9.080299 7.825262 7.741738 9.894250 25 H 7.137540 6.945527 5.811365 5.974651 7.848537 26 O 5.232397 5.183619 4.201665 4.622342 6.152212 27 H 5.970523 6.051408 5.121869 5.574721 7.047153 28 H 5.158629 5.165168 4.168987 4.637960 6.177686 11 12 13 14 15 11 H 0.000000 12 H 2.476540 0.000000 13 H 4.275846 2.454603 0.000000 14 O 6.058502 5.729424 3.973824 0.000000 15 C 7.733659 6.508327 4.109681 2.780742 0.000000 16 C 8.483025 7.165236 4.784445 3.578132 1.394370 17 C 9.825793 8.556665 6.167738 4.539805 2.421431 18 C 10.450485 9.289177 6.877069 4.838777 2.798631 19 C 9.856826 8.795725 6.427272 4.283972 2.418328 20 C 8.520350 7.451990 5.118453 3.247141 1.396179 21 H 8.215915 7.270321 5.078183 3.291987 2.148407 22 H 10.541231 9.573327 7.255433 4.968924 3.397789 23 H 11.513319 10.368482 7.954346 5.805289 3.882127 24 H 10.487393 9.175959 6.838980 5.358712 3.400045 25 H 8.149412 6.739381 4.462749 3.858691 2.149181 26 O 6.226338 4.816673 2.605757 3.313208 2.455360 27 H 6.924521 5.259708 3.027203 4.136671 2.629479 28 H 6.168485 4.620581 2.216575 3.085247 2.125862 16 17 18 19 20 16 C 0.000000 17 C 1.392542 0.000000 18 C 2.410522 1.391152 0.000000 19 C 2.777160 2.407760 1.393507 0.000000 20 C 2.404922 2.782182 2.413506 1.390350 0.000000 21 H 3.386739 3.865183 3.394296 2.147321 1.083007 22 H 3.860791 3.390683 2.150889 1.083639 2.145698 23 H 3.393706 2.150430 1.083499 2.152258 3.395327 24 H 2.148213 1.083516 2.150485 3.392077 3.865674 25 H 1.084771 2.147374 3.391262 3.861898 3.389265 26 O 3.644256 4.798033 5.053260 4.272711 2.925959 27 H 3.652271 4.717107 4.974126 4.274810 3.068736 28 H 2.575704 3.959681 4.760119 4.531297 3.393268 21 22 23 24 25 21 H 0.000000 22 H 2.469825 0.000000 23 H 4.288911 2.479464 0.000000 24 H 4.948670 4.289187 2.480306 0.000000 25 H 4.284440 4.945525 4.286884 2.468616 0.000000 26 O 2.668344 4.934272 6.106282 5.727021 3.942242 27 H 2.932786 4.934337 5.986585 5.602491 3.949246 28 H 3.753301 5.488007 5.821437 4.630663 2.325708 26 27 28 26 O 0.000000 27 H 0.965740 0.000000 28 H 2.079885 2.326630 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480246 -0.722651 -0.083147 2 6 0 0.475812 0.487069 0.050582 3 6 0 1.946540 0.232230 0.073724 4 6 0 2.492080 -1.051266 0.196887 5 6 0 3.869857 -1.225653 0.251886 6 6 0 4.717502 -0.124620 0.171269 7 6 0 4.184321 1.156914 0.041067 8 6 0 2.809556 1.333507 -0.002230 9 1 0 2.384561 2.324155 -0.097067 10 1 0 4.842223 2.014851 -0.024743 11 1 0 5.791296 -0.263790 0.208680 12 1 0 4.282083 -2.221962 0.353885 13 1 0 1.848653 -1.918139 0.248113 14 8 0 0.031627 1.614667 0.153379 15 6 0 -1.939546 -0.341833 0.015121 16 6 0 -2.627823 -0.531963 1.212783 17 6 0 -3.970700 -0.180378 1.323429 18 6 0 -4.640624 0.358484 0.229750 19 6 0 -3.961020 0.545169 -0.972392 20 6 0 -2.618563 0.199230 -1.078270 21 1 0 -2.094593 0.343986 -2.014969 22 1 0 -4.478288 0.962938 -1.828065 23 1 0 -5.686997 0.627774 0.310726 24 1 0 -4.493313 -0.335652 2.259790 25 1 0 -2.112994 -0.960614 2.065975 26 8 0 -0.144954 -1.343477 -1.328360 27 1 0 -0.671269 -2.148714 -1.413449 28 1 0 -0.247629 -1.399785 0.748227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6726137 0.2519578 0.2430962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6085400323 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.08D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003194 0.000076 0.000016 Ang= -0.37 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= 14918700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1529 756. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 167. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-14 for 2220 2209. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369051769 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 -0.000045093 -0.000071971 0.000009722 2 6 -0.000016883 -0.000031952 0.000009791 3 6 0.000020289 0.000041955 -0.000034878 4 6 -0.000000972 -0.000022927 -0.000001523 5 6 -0.000002048 -0.000004445 0.000007195 6 6 -0.000005222 0.000002901 0.000012413 7 6 0.000035000 -0.000006950 0.000000752 8 6 -0.000025208 0.000000686 0.000018204 9 1 -0.000022563 0.000000144 -0.000006942 10 1 -0.000004402 0.000003769 0.000015907 11 1 0.000014125 -0.000005740 0.000006428 12 1 0.000011880 -0.000006523 -0.000015275 13 1 -0.000013659 0.000014554 -0.000026766 14 8 -0.000004009 -0.000017998 0.000040047 15 6 0.000028131 0.000019904 0.000019932 16 6 -0.000029710 -0.000022791 -0.000027918 17 6 0.000033653 -0.000008105 0.000001549 18 6 -0.000011936 0.000030707 0.000013673 19 6 -0.000023387 -0.000024155 -0.000018045 20 6 0.000000191 0.000030035 -0.000004298 21 1 0.000019229 0.000002527 0.000012465 22 1 -0.000008314 0.000014699 0.000003816 23 1 -0.000014509 0.000000643 -0.000005475 24 1 -0.000005543 -0.000013354 -0.000004199 25 1 0.000014156 -0.000008557 -0.000002957 26 8 0.000052483 0.000067753 0.000044460 27 1 -0.000012785 0.000014617 -0.000052517 28 1 0.000017106 0.000000574 -0.000015561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071971 RMS 0.000022603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089967 RMS 0.000016435 Search for a local minimum. Step number 12 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 DE= -5.89D-07 DEPred=-1.52D-07 R= 3.86D+00 Trust test= 3.86D+00 RLast= 1.02D-02 DXMaxT set to 6.40D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00211 0.00616 0.00844 0.01535 Eigenvalues --- 0.01771 0.02061 0.02084 0.02102 0.02119 Eigenvalues --- 0.02121 0.02128 0.02129 0.02135 0.02141 Eigenvalues --- 0.02144 0.02148 0.02148 0.02157 0.02166 Eigenvalues --- 0.02179 0.02275 0.03831 0.05604 0.06535 Eigenvalues --- 0.08535 0.15618 0.15960 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16017 Eigenvalues --- 0.16187 0.16392 0.18522 0.19887 0.21996 Eigenvalues --- 0.22003 0.22014 0.22067 0.23448 0.23537 Eigenvalues --- 0.24308 0.25209 0.26291 0.29970 0.30957 Eigenvalues --- 0.31809 0.33380 0.34762 0.35056 0.35174 Eigenvalues --- 0.35183 0.35187 0.35197 0.35206 0.35298 Eigenvalues --- 0.35388 0.36101 0.37417 0.41043 0.41722 Eigenvalues --- 0.41853 0.41915 0.42677 0.45161 0.45520 Eigenvalues --- 0.45686 0.46229 0.46298 0.46748 0.48165 Eigenvalues --- 0.50967 0.54712 0.96557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.39629506D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.15513 -2.00000 0.84487 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00323143 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000694 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 2.92471 0.00003 0.00000 -0.00004 -0.00004 2.92467 R2 2.85607 -0.00000 -0.00002 -0.00002 -0.00005 2.85603 R3 2.70462 0.00009 0.00013 0.00004 0.00017 2.70479 R4 2.07337 0.00002 -0.00000 0.00003 0.00003 2.07340 R5 2.82103 -0.00001 -0.00003 0.00000 -0.00003 2.82100 R6 2.29844 0.00003 0.00002 0.00001 0.00003 2.29847 R7 2.64571 -0.00000 0.00000 -0.00001 -0.00000 2.64571 R8 2.64789 0.00002 0.00001 -0.00001 -0.00000 2.64789 R9 2.62645 0.00002 0.00004 0.00000 0.00005 2.62650 R10 2.04238 0.00003 0.00004 0.00002 0.00005 2.04244 R11 2.63024 0.00003 0.00004 0.00002 0.00006 2.63030 R12 2.04664 0.00002 0.00003 0.00001 0.00004 2.04668 R13 2.63450 0.00001 0.00003 -0.00000 0.00002 2.63452 R14 2.04737 0.00002 0.00003 0.00001 0.00004 2.04741 R15 2.62055 0.00004 0.00005 0.00003 0.00008 2.62063 R16 2.04686 0.00002 0.00003 0.00001 0.00004 2.04690 R17 2.04492 0.00002 0.00003 0.00002 0.00005 2.04497 R18 2.63498 0.00004 0.00007 -0.00002 0.00006 2.63503 R19 2.63840 0.00002 0.00000 0.00005 0.00005 2.63845 R20 2.63152 -0.00000 0.00002 0.00003 0.00005 2.63157 R21 2.04992 0.00002 0.00003 0.00002 0.00005 2.04997 R22 2.62890 0.00004 0.00004 -0.00001 0.00003 2.62892 R23 2.04755 0.00002 0.00003 0.00001 0.00004 2.04759 R24 2.63335 -0.00000 0.00003 0.00003 0.00006 2.63341 R25 2.04752 0.00002 0.00003 0.00001 0.00004 2.04755 R26 2.62738 0.00003 0.00004 -0.00002 0.00002 2.62740 R27 2.04778 0.00002 0.00002 0.00001 0.00004 2.04782 R28 2.04659 0.00001 0.00003 0.00001 0.00005 2.04663 R29 1.82498 0.00005 0.00005 0.00003 0.00008 1.82506 A1 1.97565 0.00003 0.00004 0.00013 0.00017 1.97582 A2 1.84368 -0.00002 -0.00028 0.00017 -0.00011 1.84357 A3 1.86079 0.00000 0.00024 -0.00015 0.00009 1.86088 A4 1.97367 -0.00001 0.00002 -0.00015 -0.00013 1.97354 A5 1.88699 -0.00000 -0.00000 0.00000 0.00000 1.88699 A6 1.91971 -0.00000 -0.00001 -0.00000 -0.00001 1.91970 A7 2.06746 -0.00004 -0.00005 -0.00003 -0.00008 2.06738 A8 2.10174 0.00006 0.00005 0.00009 0.00014 2.10188 A9 2.11384 -0.00002 0.00000 -0.00006 -0.00006 2.11378 A10 2.14332 0.00000 0.00002 0.00002 0.00003 2.14335 A11 2.06211 -0.00002 0.00000 -0.00004 -0.00004 2.06207 A12 2.07750 0.00002 -0.00002 0.00002 0.00000 2.07750 A13 2.09992 -0.00001 0.00002 -0.00001 0.00001 2.09993 A14 2.10308 -0.00001 0.00006 -0.00001 0.00005 2.10313 A15 2.08019 0.00002 -0.00008 0.00003 -0.00006 2.08013 A16 2.09689 0.00000 0.00001 0.00000 0.00001 2.09690 A17 2.09032 -0.00001 -0.00004 -0.00002 -0.00005 2.09026 A18 2.09597 0.00000 0.00003 0.00001 0.00004 2.09601 A19 2.09401 0.00000 -0.00003 -0.00000 -0.00003 2.09398 A20 2.09437 -0.00000 0.00003 0.00000 0.00003 2.09440 A21 2.09481 0.00000 0.00000 -0.00000 0.00000 2.09481 A22 2.09339 -0.00000 0.00001 -0.00000 0.00001 2.09339 A23 2.09611 0.00001 0.00002 0.00001 0.00004 2.09614 A24 2.09369 -0.00000 -0.00003 -0.00001 -0.00004 2.09365 A25 2.10460 -0.00001 0.00002 -0.00001 0.00000 2.10461 A26 2.07415 -0.00001 0.00001 -0.00000 0.00001 2.07416 A27 2.10443 0.00002 -0.00003 0.00001 -0.00002 2.10441 A28 2.09220 0.00002 -0.00005 0.00008 0.00002 2.09222 A29 2.11334 -0.00002 0.00008 -0.00008 0.00000 2.11334 A30 2.07765 -0.00000 -0.00002 -0.00000 -0.00002 2.07763 A31 2.10578 -0.00000 0.00002 -0.00000 0.00001 2.10579 A32 2.08883 -0.00000 0.00001 0.00002 0.00002 2.08886 A33 2.08857 0.00000 -0.00002 -0.00001 -0.00004 2.08853 A34 2.09407 0.00000 -0.00000 0.00000 -0.00000 2.09407 A35 2.09164 -0.00000 -0.00002 -0.00002 -0.00004 2.09160 A36 2.09744 -0.00000 0.00002 0.00001 0.00004 2.09748 A37 2.08891 0.00000 -0.00001 0.00000 -0.00001 2.08890 A38 2.09737 -0.00000 0.00003 0.00001 0.00004 2.09741 A39 2.09689 -0.00000 -0.00001 -0.00002 -0.00003 2.09686 A40 2.09816 -0.00000 0.00001 -0.00000 0.00001 2.09817 A41 2.09445 0.00000 0.00001 -0.00000 0.00000 2.09445 A42 2.09058 -0.00000 -0.00002 0.00001 -0.00001 2.09057 A43 2.10177 -0.00000 0.00001 0.00000 0.00001 2.10178 A44 2.08729 -0.00002 -0.00001 -0.00002 -0.00003 2.08727 A45 2.09411 0.00002 -0.00000 0.00002 0.00001 2.09412 A46 1.88669 -0.00000 -0.00000 -0.00005 -0.00005 1.88664 D1 3.06252 0.00002 0.00065 0.00225 0.00291 3.06543 D2 -0.06091 0.00001 0.00043 0.00230 0.00273 -0.05818 D3 -1.05202 0.00001 0.00051 0.00227 0.00277 -1.04924 D4 2.10774 0.00000 0.00028 0.00231 0.00260 2.11033 D5 0.99003 0.00000 0.00048 0.00227 0.00275 0.99278 D6 -2.13340 -0.00001 0.00025 0.00232 0.00257 -2.13083 D7 -1.74876 -0.00001 -0.00008 -0.00113 -0.00121 -1.74997 D8 1.39434 -0.00001 -0.00006 -0.00091 -0.00097 1.39338 D9 2.43846 -0.00000 0.00024 -0.00133 -0.00110 2.43736 D10 -0.70163 0.00000 0.00026 -0.00111 -0.00085 -0.70248 D11 0.30853 0.00001 0.00024 -0.00123 -0.00100 0.30753 D12 -2.83156 0.00002 0.00026 -0.00101 -0.00075 -2.83231 D13 3.05949 0.00000 -0.00028 -0.00123 -0.00151 3.05798 D14 -1.05381 0.00002 -0.00041 -0.00105 -0.00146 -1.05527 D15 1.05768 0.00001 -0.00041 -0.00115 -0.00155 1.05612 D16 -0.18483 -0.00002 -0.00229 -0.00255 -0.00485 -0.18968 D17 2.98174 -0.00002 -0.00220 -0.00231 -0.00451 2.97723 D18 2.93847 -0.00001 -0.00206 -0.00260 -0.00466 2.93381 D19 -0.17814 -0.00001 -0.00197 -0.00236 -0.00433 -0.18247 D20 -3.10880 0.00001 0.00016 0.00030 0.00046 -3.10834 D21 0.03521 0.00001 -0.00001 0.00020 0.00019 0.03540 D22 0.00760 0.00000 0.00007 0.00005 0.00012 0.00772 D23 -3.13158 0.00000 -0.00010 -0.00005 -0.00015 -3.13173 D24 3.11980 -0.00001 -0.00003 -0.00016 -0.00019 3.11961 D25 -0.02369 -0.00001 -0.00011 -0.00024 -0.00035 -0.02404 D26 0.00223 0.00000 0.00006 0.00007 0.00013 0.00236 D27 -3.14126 -0.00000 -0.00002 -0.00000 -0.00003 -3.14129 D28 -0.01124 -0.00000 -0.00015 -0.00011 -0.00026 -0.01150 D29 3.13447 -0.00000 -0.00011 -0.00010 -0.00021 3.13426 D30 3.12797 -0.00001 0.00002 -0.00001 0.00000 3.12797 D31 -0.00951 -0.00001 0.00007 -0.00001 0.00006 -0.00945 D32 0.00501 0.00000 0.00011 0.00005 0.00015 0.00516 D33 -3.13548 0.00000 0.00011 0.00009 0.00019 -3.13529 D34 -3.14071 0.00000 0.00006 0.00004 0.00010 -3.14061 D35 0.00199 0.00000 0.00006 0.00008 0.00014 0.00213 D36 0.00479 0.00000 0.00002 0.00007 0.00010 0.00489 D37 -3.13848 0.00000 0.00002 0.00007 0.00009 -3.13839 D38 -3.13790 0.00000 0.00002 0.00004 0.00006 -3.13785 D39 0.00201 0.00000 0.00002 0.00003 0.00005 0.00206 D40 -0.00841 -0.00000 -0.00011 -0.00013 -0.00024 -0.00865 D41 3.13512 -0.00000 -0.00002 -0.00006 -0.00008 3.13504 D42 3.13486 -0.00000 -0.00011 -0.00013 -0.00023 3.13463 D43 -0.00480 -0.00000 -0.00002 -0.00005 -0.00007 -0.00487 D44 3.13573 0.00000 -0.00003 0.00010 0.00007 3.13580 D45 -0.00894 0.00000 -0.00012 0.00012 -0.00000 -0.00895 D46 -0.00734 -0.00000 -0.00005 -0.00012 -0.00017 -0.00751 D47 3.13118 -0.00000 -0.00015 -0.00010 -0.00024 3.13093 D48 -3.14117 -0.00000 0.00001 -0.00014 -0.00013 -3.14129 D49 0.00630 -0.00000 0.00003 -0.00012 -0.00008 0.00622 D50 0.00192 0.00000 0.00003 0.00008 0.00011 0.00203 D51 -3.13380 0.00000 0.00006 0.00010 0.00016 -3.13364 D52 0.00718 0.00000 0.00003 0.00007 0.00011 0.00729 D53 3.13949 0.00000 0.00005 0.00007 0.00012 3.13962 D54 -3.13133 0.00000 0.00013 0.00005 0.00018 -3.13115 D55 0.00098 0.00000 0.00015 0.00005 0.00019 0.00117 D56 -0.00153 0.00000 0.00000 0.00001 0.00002 -0.00151 D57 3.13539 0.00000 0.00001 0.00001 0.00002 3.13541 D58 -3.13381 -0.00000 -0.00001 0.00001 0.00000 -3.13380 D59 0.00311 -0.00000 -0.00001 0.00001 0.00000 0.00311 D60 -0.00385 -0.00000 -0.00002 -0.00005 -0.00008 -0.00393 D61 3.13977 -0.00000 -0.00006 -0.00001 -0.00007 3.13970 D62 -3.14077 -0.00000 -0.00003 -0.00005 -0.00008 -3.14084 D63 0.00285 -0.00000 -0.00006 -0.00000 -0.00007 0.00279 D64 0.00365 -0.00000 0.00001 0.00000 0.00001 0.00366 D65 3.13935 0.00000 -0.00002 -0.00002 -0.00004 3.13931 D66 -3.13996 -0.00000 0.00004 -0.00004 -0.00000 -3.13996 D67 -0.00427 0.00000 0.00001 -0.00006 -0.00005 -0.00431 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014330 0.001800 NO RMS Displacement 0.003232 0.001200 NO Predicted change in Energy=-1.418498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018725 0.060202 0.010706 2 6 0 -0.001076 -0.147077 1.544332 3 6 0 1.310118 -0.085534 2.255290 4 6 0 2.537817 -0.070672 1.582480 5 6 0 3.729530 -0.052465 2.297507 6 6 0 3.709480 -0.035047 3.689148 7 6 0 2.492028 -0.042081 4.368382 8 6 0 1.302348 -0.072307 3.656410 9 1 0 0.351689 -0.084140 4.173288 10 1 0 2.474036 -0.025555 5.451282 11 1 0 4.639774 -0.014957 4.244121 12 1 0 4.674266 -0.047960 1.767918 13 1 0 2.571364 -0.071204 0.502191 14 8 0 -1.032884 -0.373398 2.147272 15 6 0 -1.388043 -0.129480 -0.600154 16 6 0 -1.705256 -1.329878 -1.234796 17 6 0 -2.964275 -1.524613 -1.797109 18 6 0 -3.916895 -0.512603 -1.736297 19 6 0 -3.604709 0.692299 -1.109636 20 6 0 -2.349107 0.881716 -0.543346 21 1 0 -2.109771 1.820426 -0.059095 22 1 0 -4.342259 1.484735 -1.060846 23 1 0 -4.895536 -0.658658 -2.177819 24 1 0 -3.196045 -2.461958 -2.288758 25 1 0 -0.963082 -2.118861 -1.293711 26 8 0 0.516472 1.369615 -0.207612 27 1 0 0.592666 1.507519 -1.160455 28 1 0 0.652795 -0.695404 -0.415860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547671 0.000000 3 C 2.612513 1.492809 0.000000 4 C 3.003916 2.540329 1.400050 0.000000 5 C 4.392217 3.807052 2.420006 1.389883 0.000000 6 C 5.238275 4.287309 2.795611 2.410833 1.391895 7 C 5.030277 3.768535 2.421561 2.786425 2.412477 8 C 3.879943 2.483019 1.401204 2.414036 2.781766 9 H 4.181523 2.653265 2.144132 3.389929 3.863853 10 H 5.985072 4.626576 3.401862 3.869590 3.394596 11 H 6.295162 5.370643 3.879051 3.391999 2.149246 12 H 5.012350 4.681734 3.399476 2.144602 1.083056 13 H 2.639580 2.776555 2.159700 1.080810 2.136553 14 O 2.404463 1.216300 2.363089 3.627745 4.775578 15 C 1.511343 2.553978 3.928812 4.492185 5.881489 16 C 2.515548 3.467967 4.777193 5.246552 6.606500 17 C 3.802117 4.673690 6.063276 6.618805 7.983741 18 C 4.309971 5.121501 6.590661 7.271374 8.657430 19 C 3.809723 4.553490 6.006936 6.749832 8.121229 20 C 2.532299 3.306064 4.707214 5.413705 6.774434 21 H 2.734179 3.299794 4.548044 5.279308 6.569530 22 H 4.676586 5.319363 6.738833 7.532722 8.876671 23 H 5.393485 6.170240 7.647945 8.351066 9.735901 24 H 4.663066 5.500825 6.826512 7.319966 8.648876 25 H 2.709544 3.587182 4.679451 4.972308 6.259987 26 O 1.431315 2.374345 2.968707 3.060178 4.315283 27 H 1.959628 3.225847 3.836649 3.714565 4.922496 28 H 1.097195 2.137886 2.817633 2.817261 4.152352 6 7 8 9 10 6 C 0.000000 7 C 1.394130 0.000000 8 C 2.407643 1.386779 0.000000 9 H 3.392869 2.149623 1.082153 0.000000 10 H 2.152098 1.083175 2.143969 2.478115 0.000000 11 H 1.083441 2.151509 3.389262 4.289227 2.479469 12 H 2.149908 3.394792 3.864819 4.946896 4.290534 13 H 3.384275 3.867115 3.399927 4.289997 4.950258 14 O 4.998188 4.179486 2.796688 2.470922 4.830731 15 C 6.662715 6.304676 5.035853 5.080795 7.179577 16 C 7.432441 7.118372 5.878016 5.918637 7.991957 17 C 8.766803 8.365550 7.074895 6.979701 9.184855 18 C 9.371505 8.863565 7.517689 7.302574 9.630291 19 C 8.778082 8.229107 6.883243 6.645693 8.972853 20 C 7.447210 6.958093 5.646347 5.520309 7.747348 21 H 7.166296 6.651920 5.387947 5.253497 7.401566 22 H 9.471150 8.860878 7.519207 7.203518 9.547285 23 H 10.433432 9.889844 8.532046 8.258329 10.626128 24 H 9.450478 9.084464 7.828857 7.745868 9.899197 25 H 7.141709 6.950546 5.815863 5.979698 7.854339 26 O 5.230021 5.180292 4.198501 4.618749 6.148303 27 H 5.967637 6.047882 5.118759 5.571379 7.043077 28 H 5.160473 5.167067 4.170558 4.639459 6.179722 11 12 13 14 15 11 H 0.000000 12 H 2.476663 0.000000 13 H 4.275924 2.454547 0.000000 14 O 6.058407 5.728994 3.973438 0.000000 15 C 7.733995 6.508916 4.110408 2.781004 0.000000 16 C 8.485691 7.166443 4.784439 3.578452 1.394400 17 C 9.828381 8.557875 6.167858 4.540232 2.421488 18 C 10.451297 9.289965 6.877729 4.839318 2.798696 19 C 9.855679 8.796006 6.428436 4.284559 2.418368 20 C 8.518703 7.452114 5.119788 3.247642 1.396205 21 H 8.212347 7.269938 5.079993 3.292507 2.148434 22 H 10.538911 9.573337 7.256873 4.969571 3.397841 23 H 11.514243 10.369325 7.955007 5.805847 3.882211 24 H 10.491252 9.177461 6.838721 5.359077 3.400104 25 H 8.153894 6.741060 4.462115 3.858999 2.149244 26 O 6.223872 4.816584 2.608133 3.314223 2.455311 27 H 6.921449 5.258739 3.028531 4.137792 2.630002 28 H 6.170448 4.621720 2.216607 3.084613 2.125853 16 17 18 19 20 16 C 0.000000 17 C 1.392568 0.000000 18 C 2.410557 1.391167 0.000000 19 C 2.777190 2.407794 1.393539 0.000000 20 C 2.404953 2.782225 2.413549 1.390360 0.000000 21 H 3.386786 3.865249 3.394367 2.147358 1.083031 22 H 3.860840 3.390737 2.150936 1.083658 2.145715 23 H 3.393776 2.150485 1.083519 2.152286 3.395373 24 H 2.148230 1.083537 2.150540 3.392148 3.865738 25 H 1.084798 2.147397 3.391306 3.861955 3.389333 26 O 3.643960 4.797776 5.053154 4.272767 2.926142 27 H 3.651957 4.717095 4.974799 4.276111 3.070258 28 H 2.575581 3.959625 4.760150 4.531378 3.393372 21 22 23 24 25 21 H 0.000000 22 H 2.469857 0.000000 23 H 4.288978 2.479492 0.000000 24 H 4.948758 4.289284 2.480417 0.000000 25 H 4.284525 4.945601 4.286961 2.468594 0.000000 26 O 2.668790 4.934423 6.106181 5.726684 3.941847 27 H 2.934974 4.935983 5.987296 5.602155 3.948258 28 H 3.753458 5.488130 5.821497 4.630554 2.325492 26 27 28 26 O 0.000000 27 H 0.965782 0.000000 28 H 2.079965 2.326135 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480325 -0.722147 -0.084415 2 6 0 0.475790 0.486756 0.055877 3 6 0 1.946524 0.231764 0.075826 4 6 0 2.492234 -1.051940 0.196009 5 6 0 3.870113 -1.226442 0.248661 6 6 0 4.717696 -0.125296 0.168320 7 6 0 4.184312 1.156451 0.040942 8 6 0 2.809438 1.333149 0.000293 9 1 0 2.384313 2.323985 -0.092266 10 1 0 4.842101 2.014512 -0.024739 11 1 0 5.791568 -0.264543 0.203714 12 1 0 4.282424 -2.222951 0.348565 13 1 0 1.848896 -1.918928 0.246989 14 8 0 0.031804 1.613753 0.166053 15 6 0 -1.939709 -0.341734 0.013782 16 6 0 -2.629871 -0.538552 1.209311 17 6 0 -3.972926 -0.187513 1.319865 18 6 0 -4.641178 0.357415 0.228151 19 6 0 -3.959723 0.550678 -0.971940 20 6 0 -2.617094 0.205324 -1.077670 21 1 0 -2.091687 0.355170 -2.012790 22 1 0 -4.475690 0.973136 -1.826120 23 1 0 -5.687675 0.626340 0.308992 24 1 0 -4.496934 -0.347930 2.254603 25 1 0 -2.116417 -0.972090 2.060896 26 8 0 -0.143652 -1.337276 -1.332184 27 1 0 -0.669015 -2.142788 -1.420947 28 1 0 -0.248788 -1.403199 0.744076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6734648 0.2519386 0.2430720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.5984590587 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.16D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.10D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002022 0.000085 0.000001 Ang= -0.23 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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 524 498. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 6.59D-15 for 2216 2205. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369052453 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000030400 -0.000003876 0.000021728 2 6 -0.000036552 -0.000046843 0.000006294 3 6 0.000031510 0.000029902 -0.000013893 4 6 0.000013861 -0.000015332 -0.000002787 5 6 -0.000011557 -0.000002535 0.000008740 6 6 -0.000015338 0.000002948 0.000002227 7 6 0.000023786 -0.000007343 -0.000006382 8 6 -0.000014337 0.000000310 0.000029661 9 1 -0.000008628 -0.000000582 -0.000013151 10 1 -0.000000688 0.000003019 0.000001071 11 1 0.000002991 -0.000007560 -0.000002843 12 1 0.000001878 -0.000005598 -0.000003619 13 1 -0.000020607 0.000012868 -0.000013037 14 8 0.000019326 -0.000014720 0.000010310 15 6 0.000006641 -0.000006410 -0.000004339 16 6 -0.000031123 -0.000015545 -0.000021638 17 6 0.000037165 -0.000003283 0.000005223 18 6 -0.000006479 0.000036440 0.000018850 19 6 -0.000021149 -0.000030344 -0.000017652 20 6 0.000002381 0.000032642 0.000000248 21 1 0.000012489 -0.000009618 0.000005190 22 1 -0.000000007 0.000003840 0.000002898 23 1 -0.000000570 -0.000000409 -0.000001889 24 1 -0.000005419 0.000001721 -0.000001134 25 1 0.000001734 0.000004370 0.000002903 26 8 0.000054050 0.000024699 -0.000009399 27 1 -0.000022355 0.000013461 -0.000008980 28 1 0.000017398 0.000003779 0.000005398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054050 RMS 0.000017014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047732 RMS 0.000010882 Search for a local minimum. Step number 13 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 13 DE= -6.83D-07 DEPred=-1.42D-07 R= 4.82D+00 Trust test= 4.82D+00 RLast= 1.19D-02 DXMaxT set to 6.40D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00205 0.00487 0.00823 0.01535 Eigenvalues --- 0.01746 0.02030 0.02083 0.02104 0.02119 Eigenvalues --- 0.02123 0.02128 0.02133 0.02135 0.02140 Eigenvalues --- 0.02148 0.02149 0.02149 0.02158 0.02165 Eigenvalues --- 0.02176 0.02201 0.03784 0.06037 0.06461 Eigenvalues --- 0.08834 0.15539 0.15967 0.15989 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16182 0.16422 0.18959 0.21193 0.21999 Eigenvalues --- 0.22005 0.22031 0.22066 0.23432 0.23529 Eigenvalues --- 0.24259 0.25367 0.26295 0.29447 0.30375 Eigenvalues --- 0.31925 0.33420 0.34422 0.35066 0.35174 Eigenvalues --- 0.35183 0.35187 0.35197 0.35205 0.35290 Eigenvalues --- 0.35390 0.36188 0.37145 0.39759 0.41717 Eigenvalues --- 0.41861 0.41919 0.42219 0.44851 0.45350 Eigenvalues --- 0.45681 0.45943 0.46276 0.46316 0.46755 Eigenvalues --- 0.52399 0.64473 0.99192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.54403726D-07. 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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.95239 -2.00000 0.04761 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00872038 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00005464 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92467 0.00001 -0.00007 -0.00011 -0.00018 2.92449 R2 2.85603 0.00001 -0.00009 0.00000 -0.00009 2.85594 R3 2.70479 0.00005 0.00033 0.00004 0.00037 2.70516 R4 2.07340 0.00001 0.00006 0.00004 0.00010 2.07350 R5 2.82100 -0.00000 -0.00005 0.00001 -0.00004 2.82096 R6 2.29847 -0.00001 0.00006 -0.00001 0.00005 2.29852 R7 2.64571 -0.00002 -0.00001 -0.00002 -0.00003 2.64568 R8 2.64789 0.00001 -0.00000 -0.00001 -0.00002 2.64787 R9 2.62650 -0.00001 0.00009 -0.00002 0.00008 2.62657 R10 2.04244 0.00001 0.00010 0.00000 0.00011 2.04254 R11 2.63030 0.00000 0.00012 0.00001 0.00013 2.63043 R12 2.04668 0.00000 0.00008 -0.00000 0.00007 2.04675 R13 2.63452 -0.00001 0.00005 -0.00002 0.00003 2.63455 R14 2.04741 0.00000 0.00007 -0.00000 0.00007 2.04747 R15 2.62063 0.00001 0.00015 0.00001 0.00016 2.62080 R16 2.04690 0.00000 0.00008 -0.00000 0.00008 2.04698 R17 2.04497 0.00000 0.00010 0.00000 0.00010 2.04507 R18 2.63503 0.00001 0.00011 -0.00002 0.00009 2.63512 R19 2.63845 0.00001 0.00009 0.00003 0.00012 2.63856 R20 2.63157 -0.00002 0.00009 -0.00000 0.00009 2.63166 R21 2.04997 -0.00000 0.00010 -0.00001 0.00009 2.05006 R22 2.62892 0.00002 0.00006 -0.00001 0.00005 2.62897 R23 2.04759 0.00000 0.00008 -0.00000 0.00007 2.04766 R24 2.63341 -0.00002 0.00011 -0.00001 0.00011 2.63352 R25 2.04755 0.00000 0.00007 -0.00000 0.00007 2.04762 R26 2.62740 0.00002 0.00004 -0.00001 0.00003 2.62743 R27 2.04782 0.00000 0.00007 -0.00000 0.00007 2.04788 R28 2.04663 -0.00000 0.00009 -0.00000 0.00008 2.04672 R29 1.82506 0.00001 0.00015 -0.00000 0.00015 1.82521 A1 1.97582 0.00001 0.00032 -0.00003 0.00029 1.97611 A2 1.84357 0.00001 -0.00020 0.00033 0.00012 1.84369 A3 1.86088 -0.00001 0.00018 -0.00025 -0.00008 1.86081 A4 1.97354 -0.00001 -0.00024 -0.00008 -0.00032 1.97323 A5 1.88699 0.00001 0.00000 0.00007 0.00007 1.88706 A6 1.91970 -0.00001 -0.00003 -0.00005 -0.00008 1.91962 A7 2.06738 -0.00004 -0.00015 0.00004 -0.00011 2.06727 A8 2.10188 0.00004 0.00027 -0.00000 0.00027 2.10215 A9 2.11378 -0.00000 -0.00012 -0.00004 -0.00016 2.11362 A10 2.14335 -0.00002 0.00007 -0.00002 0.00005 2.14340 A11 2.06207 -0.00000 -0.00009 -0.00003 -0.00012 2.06195 A12 2.07750 0.00002 0.00001 0.00005 0.00005 2.07755 A13 2.09993 -0.00001 0.00001 -0.00003 -0.00002 2.09990 A14 2.10313 -0.00001 0.00009 -0.00004 0.00005 2.10318 A15 2.08013 0.00003 -0.00010 0.00007 -0.00003 2.08010 A16 2.09690 0.00000 0.00002 0.00000 0.00002 2.09693 A17 2.09026 -0.00000 -0.00010 -0.00000 -0.00011 2.09016 A18 2.09601 0.00000 0.00008 -0.00000 0.00008 2.09609 A19 2.09398 0.00001 -0.00006 0.00001 -0.00005 2.09393 A20 2.09440 -0.00001 0.00006 -0.00001 0.00004 2.09444 A21 2.09481 -0.00000 0.00001 -0.00000 0.00000 2.09481 A22 2.09339 -0.00001 0.00001 -0.00001 0.00000 2.09339 A23 2.09614 0.00000 0.00007 0.00001 0.00007 2.09622 A24 2.09365 0.00000 -0.00008 0.00000 -0.00008 2.09357 A25 2.10461 -0.00001 0.00001 -0.00003 -0.00002 2.10459 A26 2.07416 -0.00001 0.00002 -0.00000 0.00002 2.07418 A27 2.10441 0.00002 -0.00003 0.00003 -0.00000 2.10441 A28 2.09222 0.00002 0.00005 0.00010 0.00015 2.09237 A29 2.11334 -0.00002 -0.00000 -0.00011 -0.00011 2.11323 A30 2.07763 0.00000 -0.00005 0.00000 -0.00004 2.07758 A31 2.10579 -0.00000 0.00003 -0.00000 0.00002 2.10582 A32 2.08886 -0.00000 0.00005 -0.00000 0.00004 2.08890 A33 2.08853 0.00001 -0.00007 0.00001 -0.00006 2.08847 A34 2.09407 0.00000 -0.00000 0.00000 0.00000 2.09407 A35 2.09160 0.00000 -0.00007 0.00001 -0.00007 2.09154 A36 2.09748 -0.00001 0.00007 -0.00001 0.00006 2.09754 A37 2.08890 0.00000 -0.00002 0.00000 -0.00002 2.08889 A38 2.09741 -0.00001 0.00008 -0.00001 0.00007 2.09748 A39 2.09686 0.00000 -0.00006 0.00000 -0.00005 2.09681 A40 2.09817 -0.00000 0.00002 -0.00000 0.00002 2.09818 A41 2.09445 0.00000 0.00001 -0.00000 0.00001 2.09446 A42 2.09057 -0.00000 -0.00003 0.00000 -0.00002 2.09054 A43 2.10178 -0.00000 0.00002 -0.00001 0.00002 2.10180 A44 2.08727 -0.00001 -0.00006 -0.00002 -0.00007 2.08719 A45 2.09412 0.00002 0.00003 0.00002 0.00006 2.09418 A46 1.88664 0.00000 -0.00010 -0.00003 -0.00013 1.88650 D1 3.06543 0.00002 0.00562 0.00333 0.00895 3.07438 D2 -0.05818 0.00001 0.00527 0.00351 0.00878 -0.04940 D3 -1.04924 0.00001 0.00537 0.00345 0.00881 -1.04043 D4 2.11033 0.00001 0.00502 0.00363 0.00865 2.11898 D5 0.99278 0.00000 0.00531 0.00343 0.00874 1.00152 D6 -2.13083 -0.00000 0.00497 0.00361 0.00858 -2.12226 D7 -1.74997 0.00001 -0.00219 -0.00049 -0.00269 -1.75265 D8 1.39338 0.00001 -0.00173 -0.00051 -0.00223 1.39114 D9 2.43736 -0.00001 -0.00198 -0.00085 -0.00283 2.43454 D10 -0.70248 -0.00000 -0.00151 -0.00086 -0.00237 -0.70485 D11 0.30753 0.00001 -0.00178 -0.00078 -0.00256 0.30497 D12 -2.83231 0.00001 -0.00132 -0.00079 -0.00211 -2.83442 D13 3.05798 0.00001 -0.00288 -0.00007 -0.00294 3.05503 D14 -1.05527 0.00002 -0.00278 0.00008 -0.00269 -1.05797 D15 1.05612 0.00002 -0.00296 0.00008 -0.00288 1.05325 D16 -0.18968 -0.00002 -0.00935 -0.00333 -0.01268 -0.20236 D17 2.97723 -0.00001 -0.00869 -0.00310 -0.01179 2.96545 D18 2.93381 -0.00001 -0.00900 -0.00352 -0.01251 2.92130 D19 -0.18247 -0.00001 -0.00834 -0.00328 -0.01161 -0.19408 D20 -3.10834 0.00001 0.00090 0.00037 0.00128 -3.10706 D21 0.03540 0.00001 0.00039 0.00019 0.00058 0.03598 D22 0.00772 0.00000 0.00024 0.00013 0.00037 0.00809 D23 -3.13173 0.00000 -0.00028 -0.00005 -0.00033 -3.13205 D24 3.11961 -0.00000 -0.00038 -0.00014 -0.00052 3.11909 D25 -0.02404 -0.00001 -0.00068 -0.00029 -0.00097 -0.02501 D26 0.00236 -0.00000 0.00025 0.00009 0.00034 0.00270 D27 -3.14129 -0.00000 -0.00005 -0.00006 -0.00011 -3.14140 D28 -0.01150 -0.00000 -0.00051 -0.00024 -0.00076 -0.01226 D29 3.13426 -0.00000 -0.00041 -0.00019 -0.00060 3.13366 D30 3.12797 -0.00000 -0.00000 -0.00006 -0.00006 3.12791 D31 -0.00945 -0.00000 0.00010 -0.00001 0.00009 -0.00936 D32 0.00516 0.00000 0.00030 0.00013 0.00042 0.00559 D33 -3.13529 -0.00000 0.00037 0.00011 0.00048 -3.13481 D34 -3.14061 0.00000 0.00019 0.00007 0.00027 -3.14034 D35 0.00213 -0.00000 0.00027 0.00005 0.00032 0.00245 D36 0.00489 0.00000 0.00019 0.00009 0.00029 0.00518 D37 -3.13839 0.00000 0.00018 0.00009 0.00027 -3.13812 D38 -3.13785 0.00000 0.00012 0.00011 0.00023 -3.13762 D39 0.00206 0.00000 0.00010 0.00011 0.00021 0.00227 D40 -0.00865 -0.00000 -0.00047 -0.00020 -0.00067 -0.00932 D41 3.13504 -0.00000 -0.00016 -0.00005 -0.00021 3.13482 D42 3.13463 -0.00000 -0.00045 -0.00020 -0.00065 3.13397 D43 -0.00487 -0.00000 -0.00015 -0.00005 -0.00019 -0.00507 D44 3.13580 0.00000 0.00012 0.00004 0.00016 3.13596 D45 -0.00895 0.00000 -0.00001 0.00003 0.00002 -0.00892 D46 -0.00751 -0.00000 -0.00033 0.00005 -0.00028 -0.00779 D47 3.13093 0.00000 -0.00046 0.00004 -0.00042 3.13052 D48 -3.14129 0.00000 -0.00024 -0.00001 -0.00025 -3.14154 D49 0.00622 -0.00000 -0.00016 0.00001 -0.00014 0.00607 D50 0.00203 0.00000 0.00022 -0.00002 0.00020 0.00223 D51 -3.13364 0.00000 0.00030 0.00000 0.00031 -3.13334 D52 0.00729 -0.00000 0.00020 -0.00004 0.00016 0.00745 D53 3.13962 0.00000 0.00024 -0.00001 0.00023 3.13984 D54 -3.13115 -0.00000 0.00033 -0.00003 0.00030 -3.13085 D55 0.00117 -0.00000 0.00037 -0.00000 0.00037 0.00154 D56 -0.00151 0.00000 0.00004 -0.00001 0.00003 -0.00148 D57 3.13541 0.00000 0.00004 0.00000 0.00004 3.13545 D58 -3.13380 -0.00000 0.00000 -0.00003 -0.00003 -3.13384 D59 0.00311 -0.00000 0.00000 -0.00002 -0.00002 0.00309 D60 -0.00393 -0.00000 -0.00015 0.00004 -0.00011 -0.00404 D61 3.13970 -0.00000 -0.00013 -0.00001 -0.00014 3.13956 D62 -3.14084 0.00000 -0.00015 0.00003 -0.00012 -3.14096 D63 0.00279 0.00000 -0.00013 -0.00002 -0.00015 0.00264 D64 0.00366 -0.00000 0.00001 -0.00002 -0.00001 0.00366 D65 3.13931 0.00000 -0.00007 -0.00005 -0.00011 3.13920 D66 -3.13996 -0.00000 -0.00000 0.00003 0.00002 -3.13994 D67 -0.00431 0.00000 -0.00008 0.00000 -0.00008 -0.00440 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.041552 0.001800 NO RMS Displacement 0.008722 0.001200 NO Predicted change in Energy=-4.270493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018410 0.053886 0.010436 2 6 0 0.000380 -0.158936 1.543191 3 6 0 1.310890 -0.089787 2.254662 4 6 0 2.539101 -0.077745 1.582763 5 6 0 3.730230 -0.053644 2.298664 6 6 0 3.709028 -0.026560 3.690203 7 6 0 2.490989 -0.030325 4.368439 8 6 0 1.301890 -0.067276 3.655647 9 1 0 0.350762 -0.076849 4.171819 10 1 0 2.471962 -0.006032 5.451215 11 1 0 4.638851 -0.001441 4.245828 12 1 0 4.675385 -0.051947 1.769728 13 1 0 2.573590 -0.085704 0.502475 14 8 0 -1.029695 -0.395387 2.145256 15 6 0 -1.388267 -0.132037 -0.600257 16 6 0 -1.706309 -1.328502 -1.241976 17 6 0 -2.965889 -1.519551 -1.804412 18 6 0 -3.918202 -0.507649 -1.736780 19 6 0 -3.605124 0.693471 -1.103214 20 6 0 -2.349020 0.879144 -0.536760 21 1 0 -2.108917 1.814956 -0.047211 22 1 0 -4.342381 1.485889 -1.049192 23 1 0 -4.897314 -0.650761 -2.178311 24 1 0 -3.198285 -2.453968 -2.301397 25 1 0 -0.964318 -2.117285 -1.306492 26 8 0 0.517874 1.363738 -0.203821 27 1 0 0.595783 1.503784 -1.156293 28 1 0 0.652137 -0.700818 -0.419378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547574 0.000000 3 C 2.612323 1.492786 0.000000 4 C 3.005062 2.540326 1.400033 0.000000 5 C 4.393160 3.807046 2.420009 1.389922 0.000000 6 C 5.238411 4.287336 2.795682 2.410944 1.391963 7 C 5.029549 3.768514 2.421616 2.786495 2.412515 8 C 3.878844 2.482901 1.401195 2.414052 2.781802 9 H 4.179771 2.653147 2.144179 3.389991 3.863942 10 H 5.983947 4.626526 3.401919 3.869699 3.394714 11 H 6.295370 5.370704 3.879158 3.392151 2.149364 12 H 5.013783 4.681713 3.399473 2.144605 1.083095 13 H 2.641979 2.776663 2.159765 1.080867 2.136618 14 O 2.404579 1.216325 2.362986 3.626789 4.774642 15 C 1.511298 2.554102 3.929096 4.493633 5.882933 16 C 2.515658 3.469557 4.781671 5.250433 6.611910 17 C 3.802237 4.675090 6.067219 6.622437 7.988875 18 C 4.310042 5.122021 6.591633 7.273303 8.659644 19 C 3.809698 4.552990 6.004666 6.749869 8.120244 20 C 2.532236 3.305071 4.703808 5.413108 6.772519 21 H 2.734028 3.297691 4.541117 5.276666 6.564330 22 H 4.676555 5.318409 6.734811 7.531728 8.873857 23 H 5.393593 6.170808 7.649035 8.353100 9.738294 24 H 4.663208 5.502680 6.832254 7.324666 8.656006 25 H 2.709802 3.589772 4.687124 4.978098 6.268536 26 O 1.431509 2.374529 2.964076 3.058613 4.311686 27 H 1.959769 3.225889 3.832162 3.712162 4.918036 28 H 1.097248 2.137779 2.820958 2.820890 4.157071 6 7 8 9 10 6 C 0.000000 7 C 1.394144 0.000000 8 C 2.407730 1.386865 0.000000 9 H 3.392997 2.149743 1.082205 0.000000 10 H 2.152189 1.083216 2.144035 2.478176 0.000000 11 H 1.083477 2.151552 3.389389 4.289390 2.479594 12 H 2.150050 3.394901 3.864893 4.947022 4.290750 13 H 3.384423 3.867242 3.400008 4.290119 4.950424 14 O 4.997838 4.179836 2.797360 2.472668 4.831414 15 C 6.663451 6.304515 5.035261 5.079368 7.178967 16 C 7.439577 7.125962 5.884442 5.925146 8.000355 17 C 8.773501 8.372538 7.080627 6.985478 9.192665 18 C 9.373272 8.864495 7.518082 7.302136 9.630840 19 C 8.774514 8.223470 6.877810 6.638403 8.965535 20 C 7.442275 6.950813 5.639249 5.511213 7.738298 21 H 7.155971 6.637933 5.374714 5.237286 7.384655 22 H 9.464383 8.851247 7.510367 7.192127 9.535008 23 H 10.435430 9.891001 8.532622 8.258077 10.626926 24 H 9.460579 9.095527 7.838000 7.755576 9.911967 25 H 7.153897 6.964150 5.827611 5.992053 7.869689 26 O 5.223008 5.171281 4.190223 4.609711 6.137928 27 H 5.960098 6.038871 5.110928 5.563022 7.032692 28 H 5.166029 5.172439 4.174851 4.643194 6.185334 11 12 13 14 15 11 H 0.000000 12 H 2.476885 0.000000 13 H 4.276107 2.454508 0.000000 14 O 6.058053 5.727732 3.972190 0.000000 15 C 7.734840 6.510846 4.112721 2.781325 0.000000 16 C 8.493417 7.171190 4.785937 3.577968 1.394447 17 C 9.835758 8.562558 6.169560 4.540096 2.421585 18 C 10.453277 9.292631 6.880092 4.840070 2.798810 19 C 9.851815 8.796378 6.431318 4.286140 2.418446 20 C 8.513455 7.451784 5.122795 3.249347 1.396268 21 H 8.201332 7.267279 5.083359 3.295033 2.148483 22 H 10.531472 9.572426 7.260043 4.971678 3.397942 23 H 11.516493 10.372181 7.957406 5.806627 3.882362 24 H 10.502464 9.183597 6.839950 5.358476 3.400207 25 H 8.167041 6.747962 4.462788 3.857949 2.149351 26 O 6.216554 4.814972 2.612605 3.317778 2.455173 27 H 6.913394 5.255954 3.031453 4.141166 2.630882 28 H 6.176339 4.625985 2.218143 3.082077 2.125907 16 17 18 19 20 16 C 0.000000 17 C 1.392615 0.000000 18 C 2.410623 1.391194 0.000000 19 C 2.777251 2.407855 1.393597 0.000000 20 C 2.405017 2.782302 2.413623 1.390374 0.000000 21 H 3.386869 3.865371 3.394503 2.147442 1.083075 22 H 3.860937 3.390834 2.151023 1.083694 2.145743 23 H 3.393901 2.150581 1.083554 2.152335 3.395452 24 H 2.148265 1.083576 2.150635 3.392275 3.865854 25 H 1.084847 2.147440 3.391387 3.862062 3.389465 26 O 3.643200 4.797067 5.052803 4.272853 2.926561 27 H 3.650864 4.716579 4.975830 4.278673 3.073412 28 H 2.575446 3.959641 4.760343 4.531660 3.393671 21 22 23 24 25 21 H 0.000000 22 H 2.469942 0.000000 23 H 4.289115 2.479543 0.000000 24 H 4.948918 4.289457 2.480605 0.000000 25 H 4.284672 4.945743 4.287099 2.468563 0.000000 26 O 2.669860 4.934739 6.105823 5.725779 3.940850 27 H 2.939778 4.939357 5.988380 5.600894 3.945708 28 H 3.753804 5.488494 5.821749 4.630474 2.325140 26 27 28 26 O 0.000000 27 H 0.965861 0.000000 28 H 2.080115 2.325185 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480537 -0.721429 -0.085303 2 6 0 0.475609 0.485487 0.070011 3 6 0 1.946429 0.230594 0.081179 4 6 0 2.492958 -1.053322 0.195009 5 6 0 3.871138 -1.227609 0.241123 6 6 0 4.718162 -0.126035 0.159598 7 6 0 4.183870 1.155920 0.038114 8 6 0 2.808685 1.332428 0.004846 9 1 0 2.382872 2.323464 -0.082900 10 1 0 4.841100 2.014370 -0.028734 11 1 0 5.792260 -0.265121 0.189438 12 1 0 4.284039 -2.224340 0.336709 13 1 0 1.850051 -1.920656 0.246758 14 8 0 0.031945 1.610697 0.198510 15 6 0 -1.940147 -0.341616 0.011156 16 6 0 -2.635786 -0.552588 1.201138 17 6 0 -3.979271 -0.202445 1.309878 18 6 0 -4.642518 0.355652 0.221737 19 6 0 -3.955633 0.562917 -0.972977 20 6 0 -2.612600 0.218496 -1.076799 21 1 0 -2.082955 0.379140 -2.007778 22 1 0 -4.467704 0.995559 -1.824444 23 1 0 -5.689317 0.624001 0.301053 24 1 0 -4.507429 -0.373775 2.240379 25 1 0 -2.126361 -0.996663 2.049770 26 8 0 -0.139831 -1.324878 -1.337894 27 1 0 -0.663470 -2.130663 -1.434854 28 1 0 -0.252144 -1.410572 0.737419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6759241 0.2519061 0.2430126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.5924957604 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.14D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 -0.004265 0.000248 -0.000010 Ang= -0.49 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= 14851875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2205 313. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 6.86D-15 for 2214 2203. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369053769 A.U. after 10 cycles NFock= 10 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 0.000011458 0.000148963 0.000041165 2 6 -0.000057148 -0.000065004 -0.000002728 3 6 0.000042375 0.000002623 0.000033728 4 6 0.000037138 -0.000002636 -0.000006083 5 6 -0.000025424 0.000003293 0.000009834 6 6 -0.000028747 -0.000000925 -0.000017762 7 6 -0.000002034 -0.000008343 -0.000016889 8 6 0.000006247 0.000002212 0.000042745 9 1 0.000019284 -0.000003398 -0.000021237 10 1 0.000006546 -0.000000207 -0.000026646 11 1 -0.000017381 -0.000009615 -0.000019682 12 1 -0.000015996 -0.000002792 0.000018630 13 1 -0.000031142 0.000006733 0.000013616 14 8 0.000042982 -0.000008280 -0.000032345 15 6 -0.000039635 -0.000053308 -0.000050766 16 6 -0.000025428 0.000001897 -0.000009352 17 6 0.000038613 0.000006153 0.000010623 18 6 0.000002613 0.000040536 0.000028323 19 6 -0.000014221 -0.000033054 -0.000017453 20 6 0.000018219 0.000024634 0.000000380 21 1 -0.000004289 -0.000028123 -0.000008393 22 1 0.000014850 -0.000016585 0.000002240 23 1 0.000025011 -0.000001988 0.000005006 24 1 -0.000004280 0.000029725 0.000004570 25 1 -0.000021744 0.000027513 0.000013535 26 8 0.000045075 -0.000074859 -0.000112675 27 1 -0.000040501 0.000008413 0.000075054 28 1 0.000017558 0.000006422 0.000042560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148963 RMS 0.000033756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074745 RMS 0.000022611 Search for a local minimum. Step number 14 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.32D-06 DEPred=-4.27D-07 R= 3.08D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.0760D+00 1.0039D-01 Trust test= 3.08D+00 RLast= 3.35D-02 DXMaxT set to 6.40D-01 ITU= 1 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00188 0.00538 0.00726 0.01537 Eigenvalues --- 0.01739 0.02012 0.02077 0.02103 0.02119 Eigenvalues --- 0.02123 0.02128 0.02133 0.02135 0.02139 Eigenvalues --- 0.02147 0.02149 0.02151 0.02152 0.02164 Eigenvalues --- 0.02169 0.02205 0.03922 0.06211 0.06428 Eigenvalues --- 0.08684 0.15144 0.15964 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16223 0.16357 0.18726 0.21749 0.22002 Eigenvalues --- 0.22010 0.22022 0.22151 0.23318 0.23507 Eigenvalues --- 0.24278 0.25720 0.26542 0.29790 0.30205 Eigenvalues --- 0.31883 0.33421 0.34310 0.35069 0.35175 Eigenvalues --- 0.35183 0.35187 0.35197 0.35205 0.35293 Eigenvalues --- 0.35388 0.36040 0.37173 0.40719 0.41747 Eigenvalues --- 0.41863 0.41923 0.42091 0.44924 0.45388 Eigenvalues --- 0.45678 0.45931 0.46311 0.46319 0.46755 Eigenvalues --- 0.51775 0.62752 0.98332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.05623521D-07. 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: 1.41052 -2.00000 1.74367 -0.15419 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091853 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92449 -0.00002 -0.00003 0.00005 0.00002 2.92451 R2 2.85594 0.00002 0.00003 -0.00002 0.00001 2.85595 R3 2.70516 -0.00006 -0.00011 0.00011 -0.00000 2.70516 R4 2.07350 -0.00001 -0.00001 0.00003 0.00002 2.07352 R5 2.82096 -0.00000 0.00002 -0.00001 0.00001 2.82096 R6 2.29852 -0.00005 -0.00003 0.00002 -0.00001 2.29851 R7 2.64568 -0.00004 -0.00001 -0.00003 -0.00004 2.64564 R8 2.64787 -0.00001 -0.00001 0.00001 -0.00000 2.64787 R9 2.62657 -0.00006 -0.00004 -0.00001 -0.00005 2.62652 R10 2.04254 -0.00001 -0.00004 0.00003 -0.00001 2.04253 R11 2.63043 -0.00005 -0.00004 0.00000 -0.00004 2.63039 R12 2.04675 -0.00002 -0.00003 0.00001 -0.00002 2.04673 R13 2.63455 -0.00003 -0.00003 -0.00000 -0.00003 2.63452 R14 2.04747 -0.00003 -0.00003 0.00000 -0.00003 2.04745 R15 2.62080 -0.00004 -0.00005 0.00002 -0.00003 2.62076 R16 2.04698 -0.00003 -0.00003 0.00000 -0.00003 2.04695 R17 2.04507 -0.00003 -0.00003 0.00000 -0.00003 2.04504 R18 2.63512 -0.00005 -0.00005 0.00001 -0.00004 2.63508 R19 2.63856 -0.00003 -0.00002 0.00001 -0.00001 2.63855 R20 2.63166 -0.00005 -0.00003 -0.00003 -0.00006 2.63160 R21 2.05006 -0.00003 -0.00004 0.00000 -0.00004 2.05002 R22 2.62897 -0.00002 -0.00004 0.00002 -0.00001 2.62896 R23 2.04766 -0.00003 -0.00003 0.00000 -0.00003 2.04763 R24 2.63352 -0.00006 -0.00003 -0.00003 -0.00006 2.63345 R25 2.04762 -0.00002 -0.00003 0.00000 -0.00003 2.04760 R26 2.62743 -0.00002 -0.00003 0.00001 -0.00002 2.62741 R27 2.04788 -0.00002 -0.00003 0.00000 -0.00002 2.04786 R28 2.04672 -0.00003 -0.00003 -0.00000 -0.00003 2.04668 R29 1.82521 -0.00007 -0.00006 0.00002 -0.00004 1.82517 A1 1.97611 -0.00002 -0.00012 0.00018 0.00006 1.97617 A2 1.84369 0.00007 0.00020 0.00014 0.00034 1.84403 A3 1.86081 -0.00004 -0.00016 -0.00013 -0.00029 1.86051 A4 1.97323 -0.00002 0.00005 -0.00006 -0.00001 1.97322 A5 1.88706 0.00003 0.00002 0.00001 0.00003 1.88709 A6 1.91962 -0.00002 0.00000 -0.00016 -0.00016 1.91946 A7 2.06727 -0.00005 0.00008 -0.00021 -0.00013 2.06714 A8 2.10215 0.00002 -0.00011 0.00018 0.00007 2.10221 A9 2.11362 0.00003 0.00002 0.00004 0.00006 2.11369 A10 2.14340 -0.00007 -0.00003 -0.00012 -0.00015 2.14325 A11 2.06195 0.00004 0.00002 0.00005 0.00007 2.06202 A12 2.07755 0.00003 0.00001 0.00007 0.00008 2.07763 A13 2.09990 -0.00001 -0.00001 -0.00003 -0.00004 2.09986 A14 2.10318 -0.00003 -0.00004 -0.00009 -0.00013 2.10305 A15 2.08010 0.00004 0.00005 0.00012 0.00017 2.08028 A16 2.09693 -0.00000 -0.00001 -0.00000 -0.00001 2.09692 A17 2.09016 0.00001 0.00004 -0.00001 0.00003 2.09018 A18 2.09609 -0.00001 -0.00003 0.00001 -0.00002 2.09607 A19 2.09393 0.00002 0.00002 0.00002 0.00005 2.09397 A20 2.09444 -0.00002 -0.00002 -0.00003 -0.00005 2.09439 A21 2.09481 -0.00000 -0.00000 0.00001 0.00000 2.09482 A22 2.09339 -0.00000 -0.00001 -0.00000 -0.00001 2.09339 A23 2.09622 -0.00000 -0.00002 0.00001 -0.00002 2.09620 A24 2.09357 0.00001 0.00003 -0.00001 0.00002 2.09360 A25 2.10459 -0.00003 -0.00001 -0.00006 -0.00006 2.10453 A26 2.07418 0.00000 0.00000 -0.00003 -0.00003 2.07416 A27 2.10441 0.00002 0.00001 0.00008 0.00009 2.10450 A28 2.09237 0.00002 0.00002 0.00005 0.00008 2.09245 A29 2.11323 -0.00003 -0.00004 -0.00006 -0.00009 2.11313 A30 2.07758 0.00001 0.00001 0.00000 0.00002 2.07760 A31 2.10582 -0.00001 -0.00001 -0.00001 -0.00002 2.10580 A32 2.08890 -0.00001 -0.00002 -0.00001 -0.00003 2.08887 A33 2.08847 0.00001 0.00002 0.00002 0.00005 2.08851 A34 2.09407 0.00000 -0.00000 0.00001 0.00001 2.09408 A35 2.09154 0.00001 0.00003 0.00001 0.00003 2.09157 A36 2.09754 -0.00001 -0.00003 -0.00001 -0.00004 2.09750 A37 2.08889 0.00001 0.00001 0.00001 0.00002 2.08890 A38 2.09748 -0.00001 -0.00003 -0.00001 -0.00004 2.09745 A39 2.09681 0.00001 0.00002 0.00000 0.00002 2.09683 A40 2.09818 -0.00001 -0.00001 -0.00001 -0.00002 2.09817 A41 2.09446 0.00000 -0.00001 0.00002 0.00001 2.09447 A42 2.09054 0.00000 0.00001 -0.00001 0.00001 2.09055 A43 2.10180 -0.00001 -0.00001 0.00000 -0.00001 2.10179 A44 2.08719 -0.00000 0.00002 -0.00004 -0.00002 2.08717 A45 2.09418 0.00001 -0.00002 0.00004 0.00003 2.09421 A46 1.88650 0.00001 0.00003 -0.00008 -0.00005 1.88646 D1 3.07438 -0.00000 -0.00076 0.00133 0.00057 3.07495 D2 -0.04940 0.00000 -0.00056 0.00128 0.00072 -0.04868 D3 -1.04043 0.00001 -0.00063 0.00148 0.00084 -1.03958 D4 2.11898 0.00002 -0.00043 0.00143 0.00100 2.11998 D5 1.00152 0.00000 -0.00061 0.00130 0.00069 1.00221 D6 -2.12226 0.00001 -0.00041 0.00125 0.00084 -2.12141 D7 -1.75265 0.00004 0.00026 -0.00018 0.00008 -1.75257 D8 1.39114 0.00004 0.00011 -0.00002 0.00009 1.39123 D9 2.43454 -0.00002 0.00005 -0.00046 -0.00041 2.43413 D10 -0.70485 -0.00002 -0.00010 -0.00030 -0.00040 -0.70525 D11 0.30497 -0.00000 0.00000 -0.00023 -0.00022 0.30474 D12 -2.83442 -0.00000 -0.00015 -0.00007 -0.00022 -2.83464 D13 3.05503 0.00001 0.00096 0.00170 0.00267 3.05770 D14 -1.05797 0.00002 0.00098 0.00200 0.00298 -1.05498 D15 1.05325 0.00003 0.00105 0.00186 0.00290 1.05615 D16 -0.20236 0.00001 0.00213 -0.00135 0.00078 -0.20158 D17 2.96545 0.00000 0.00195 -0.00109 0.00086 2.96630 D18 2.92130 -0.00000 0.00192 -0.00130 0.00063 2.92193 D19 -0.19408 -0.00000 0.00174 -0.00104 0.00070 -0.19338 D20 -3.10706 0.00000 -0.00022 0.00035 0.00012 -3.10694 D21 0.03598 0.00000 -0.00012 0.00038 0.00025 0.03623 D22 0.00809 0.00000 -0.00004 0.00009 0.00005 0.00814 D23 -3.13205 0.00000 0.00006 0.00012 0.00018 -3.13188 D24 3.11909 -0.00000 0.00012 -0.00028 -0.00016 3.11893 D25 -0.02501 -0.00000 0.00017 -0.00026 -0.00009 -0.02510 D26 0.00270 -0.00000 -0.00005 -0.00003 -0.00009 0.00261 D27 -3.14140 -0.00000 -0.00001 -0.00001 -0.00002 -3.14142 D28 -0.01226 -0.00000 0.00009 -0.00006 0.00004 -0.01222 D29 3.13366 -0.00000 0.00008 -0.00010 -0.00002 3.13364 D30 3.12791 -0.00000 -0.00000 -0.00009 -0.00009 3.12782 D31 -0.00936 -0.00000 -0.00001 -0.00013 -0.00015 -0.00951 D32 0.00559 -0.00000 -0.00005 -0.00004 -0.00009 0.00550 D33 -3.13481 -0.00000 -0.00008 -0.00002 -0.00010 -3.13491 D34 -3.14034 -0.00000 -0.00004 0.00001 -0.00003 -3.14037 D35 0.00245 -0.00000 -0.00007 0.00003 -0.00004 0.00241 D36 0.00518 0.00000 -0.00005 0.00010 0.00005 0.00523 D37 -3.13812 0.00000 -0.00004 0.00010 0.00006 -3.13806 D38 -3.13762 0.00000 -0.00001 0.00007 0.00006 -3.13755 D39 0.00227 0.00000 -0.00001 0.00008 0.00007 0.00235 D40 -0.00932 -0.00000 0.00010 -0.00006 0.00004 -0.00928 D41 3.13482 -0.00000 0.00005 -0.00008 -0.00003 3.13479 D42 3.13397 -0.00000 0.00010 -0.00007 0.00003 3.13400 D43 -0.00507 -0.00000 0.00005 -0.00009 -0.00004 -0.00511 D44 3.13596 -0.00000 -0.00000 -0.00001 -0.00001 3.13595 D45 -0.00892 0.00000 0.00003 0.00010 0.00013 -0.00879 D46 -0.00779 0.00000 0.00015 -0.00017 -0.00002 -0.00781 D47 3.13052 0.00001 0.00018 -0.00006 0.00012 3.13064 D48 -3.14154 0.00000 0.00005 0.00003 0.00008 -3.14146 D49 0.00607 0.00000 0.00005 -0.00014 -0.00009 0.00599 D50 0.00223 0.00000 -0.00010 0.00019 0.00009 0.00233 D51 -3.13334 -0.00000 -0.00010 0.00002 -0.00008 -3.13342 D52 0.00745 -0.00000 -0.00009 0.00002 -0.00007 0.00738 D53 3.13984 -0.00000 -0.00010 0.00011 0.00001 3.13986 D54 -3.13085 -0.00001 -0.00012 -0.00009 -0.00021 -3.13107 D55 0.00154 -0.00000 -0.00013 0.00000 -0.00013 0.00141 D56 -0.00148 0.00000 -0.00002 0.00012 0.00010 -0.00138 D57 3.13545 0.00000 -0.00001 0.00007 0.00005 3.13550 D58 -3.13384 0.00000 -0.00001 0.00002 0.00001 -3.13383 D59 0.00309 -0.00000 -0.00000 -0.00003 -0.00004 0.00305 D60 -0.00404 0.00000 0.00007 -0.00010 -0.00003 -0.00406 D61 3.13956 0.00000 0.00004 -0.00002 0.00003 3.13959 D62 -3.14096 0.00000 0.00006 -0.00004 0.00002 -3.14095 D63 0.00264 0.00000 0.00003 0.00004 0.00007 0.00271 D64 0.00366 -0.00000 -0.00001 -0.00006 -0.00007 0.00359 D65 3.13920 0.00000 -0.00001 0.00012 0.00011 3.13931 D66 -3.13994 -0.00000 0.00002 -0.00014 -0.00012 -3.14006 D67 -0.00440 0.00000 0.00002 0.00003 0.00005 -0.00434 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003915 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-1.214534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018271 0.053147 0.010596 2 6 0 0.000318 -0.159358 1.543406 3 6 0 1.310793 -0.089758 2.254904 4 6 0 2.538873 -0.076683 1.582826 5 6 0 3.730050 -0.052357 2.298588 6 6 0 3.708984 -0.026121 3.690122 7 6 0 2.491064 -0.030856 4.368534 8 6 0 1.301894 -0.067988 3.655901 9 1 0 0.350814 -0.078346 4.172111 10 1 0 2.472206 -0.007167 5.451312 11 1 0 4.638869 -0.000918 4.245612 12 1 0 4.675147 -0.049875 1.769574 13 1 0 2.573050 -0.083892 0.502528 14 8 0 -1.029737 -0.396055 2.145398 15 6 0 -1.388112 -0.132395 -0.600257 16 6 0 -1.706630 -1.328853 -1.241704 17 6 0 -2.966215 -1.519433 -1.804214 18 6 0 -3.918083 -0.507104 -1.736858 19 6 0 -3.604527 0.694013 -1.103597 20 6 0 -2.348377 0.879265 -0.537129 21 1 0 -2.107890 1.815030 -0.047719 22 1 0 -4.341444 1.486743 -1.049774 23 1 0 -4.897207 -0.649916 -2.178424 24 1 0 -3.199037 -2.453840 -2.300986 25 1 0 -0.965034 -2.118012 -1.305809 26 8 0 0.518792 1.362556 -0.204400 27 1 0 0.594417 1.502928 -1.156987 28 1 0 0.652012 -0.702090 -0.418720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547582 0.000000 3 C 2.612231 1.492789 0.000000 4 C 3.004621 2.540207 1.400014 0.000000 5 C 4.392715 3.806921 2.419940 1.389895 0.000000 6 C 5.238093 4.287230 2.795571 2.410894 1.391941 7 C 5.029457 3.768511 2.421557 2.786494 2.412514 8 C 3.878886 2.482959 1.401194 2.414090 2.781814 9 H 4.179919 2.653206 2.144149 3.389986 3.863936 10 H 5.983937 4.626567 3.401870 3.869684 3.394684 11 H 6.295017 5.370585 3.879033 3.392072 2.149303 12 H 5.013261 4.681577 3.399414 2.144588 1.083084 13 H 2.641159 2.776341 2.159664 1.080863 2.136697 14 O 2.404626 1.216320 2.363026 3.626771 4.774638 15 C 1.511301 2.554164 3.929103 4.493347 5.882626 16 C 2.515698 3.469615 4.781889 5.250733 6.612155 17 C 3.802225 4.675112 6.067388 6.622655 7.989070 18 C 4.309989 5.122003 6.591622 7.273090 8.659419 19 C 3.809641 4.552996 6.004515 6.749237 8.119602 20 C 2.532167 3.305107 4.703613 5.412325 6.771741 21 H 2.733888 3.297639 4.540670 5.275383 6.563065 22 H 4.676474 5.318376 6.734540 7.530846 8.872957 23 H 5.393526 6.170771 7.649016 8.352897 9.738084 24 H 4.663225 5.502714 6.832539 7.325196 8.656526 25 H 2.709836 3.589743 4.687417 4.978816 6.269164 26 O 1.431507 2.374840 2.963893 3.057175 4.310349 27 H 1.959720 3.226185 3.832864 3.712500 4.918547 28 H 1.097258 2.137569 2.820853 2.820916 4.156950 6 7 8 9 10 6 C 0.000000 7 C 1.394128 0.000000 8 C 2.407697 1.386849 0.000000 9 H 3.392985 2.149769 1.082189 0.000000 10 H 2.152154 1.083201 2.144022 2.478251 0.000000 11 H 1.083463 2.151528 3.389345 4.289384 2.479552 12 H 2.150010 3.394875 3.864893 4.947005 4.290684 13 H 3.384441 3.867238 3.399978 4.290012 4.950405 14 O 4.997849 4.179921 2.797454 2.472736 4.831553 15 C 6.663260 6.304538 5.035391 5.079595 7.179082 16 C 7.439683 7.126022 5.884516 5.925052 8.000374 17 C 8.773595 8.372607 7.080698 6.985404 9.192715 18 C 9.373131 8.864523 7.518166 7.302275 9.630966 19 C 8.774153 8.223495 6.877967 6.638852 8.965777 20 C 7.441841 6.950830 5.639438 5.511769 7.738553 21 H 7.155229 6.637842 5.374865 5.238040 7.384918 22 H 9.463866 8.851233 7.510514 7.192696 9.535287 23 H 10.435299 9.891028 8.532692 8.258191 10.627052 24 H 9.460864 9.095636 7.838059 7.755346 9.911979 25 H 7.154144 6.964122 5.827531 5.991602 7.869496 26 O 5.222361 5.171381 4.190660 4.610669 6.138326 27 H 5.960955 6.039962 5.111966 5.564087 7.033924 28 H 5.165713 5.172085 4.174562 4.642791 6.184925 11 12 13 14 15 11 H 0.000000 12 H 2.476788 0.000000 13 H 4.276116 2.454664 0.000000 14 O 6.058063 5.727721 3.971970 0.000000 15 C 7.734613 6.510454 4.112091 2.781469 0.000000 16 C 8.493492 7.171517 4.786223 3.577815 1.394424 17 C 9.835831 8.562825 6.169707 4.539973 2.421527 18 C 10.453114 9.292347 6.879590 4.840122 2.798753 19 C 9.851423 8.795537 6.430181 4.286462 2.418428 20 C 8.512986 7.450776 5.121426 3.249800 1.396263 21 H 8.200555 7.265673 5.081326 3.295614 2.148452 22 H 10.530920 9.571250 7.258565 4.972067 3.397918 23 H 11.516344 10.371919 7.956923 5.806652 3.882292 24 H 10.502740 9.184295 6.840565 5.358234 3.400152 25 H 8.167257 6.748838 4.463828 3.857480 2.149296 26 O 6.215843 4.813193 2.609969 3.318464 2.455171 27 H 6.914277 5.256264 3.031003 4.141227 2.629572 28 H 6.175975 4.625973 2.218390 3.081662 2.125939 16 17 18 19 20 16 C 0.000000 17 C 1.392584 0.000000 18 C 2.410596 1.391186 0.000000 19 C 2.777242 2.407830 1.393563 0.000000 20 C 2.405005 2.782261 2.413575 1.390366 0.000000 21 H 3.386829 3.865312 3.394450 2.147436 1.083057 22 H 3.860915 3.390800 2.150987 1.083681 2.145728 23 H 3.393845 2.150541 1.083541 2.152306 3.395405 24 H 2.148244 1.083562 2.150592 3.392217 3.865799 25 H 1.084825 2.147424 3.391361 3.862033 3.389421 26 O 3.643101 4.796929 5.052713 4.272851 2.926591 27 H 3.649791 4.715046 4.973844 4.276484 3.071354 28 H 2.575525 3.959698 4.760386 4.531698 3.393676 21 22 23 24 25 21 H 0.000000 22 H 2.469949 0.000000 23 H 4.289074 2.479523 0.000000 24 H 4.948845 4.289384 2.480513 0.000000 25 H 4.284592 4.945701 4.287045 2.468589 0.000000 26 O 2.669969 4.934771 6.105723 5.725627 3.940710 27 H 2.937745 4.937051 5.986318 5.599557 3.945281 28 H 3.753744 5.488517 5.821779 4.630565 2.325209 26 27 28 26 O 0.000000 27 H 0.965839 0.000000 28 H 2.080011 2.326039 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480439 -0.721383 -0.083651 2 6 0 0.475639 0.485851 0.069682 3 6 0 1.946457 0.230922 0.080785 4 6 0 2.492762 -1.053002 0.195370 5 6 0 3.870894 -1.227436 0.241544 6 6 0 4.718033 -0.126025 0.159374 7 6 0 4.183955 1.155925 0.037076 8 6 0 2.808814 1.332623 0.003698 9 1 0 2.383071 2.323618 -0.084644 10 1 0 4.841330 2.014203 -0.030327 11 1 0 5.792093 -0.265263 0.189360 12 1 0 4.283692 -2.224138 0.337735 13 1 0 1.849600 -1.920115 0.247530 14 8 0 0.031977 1.611205 0.196866 15 6 0 -1.940107 -0.341546 0.011874 16 6 0 -2.635988 -0.550341 1.202073 17 6 0 -3.979492 -0.200089 1.309830 18 6 0 -4.642496 0.356005 0.220526 19 6 0 -3.955388 0.561058 -0.974403 20 6 0 -2.612339 0.216459 -1.077292 21 1 0 -2.082452 0.375455 -2.008396 22 1 0 -4.467267 0.992154 -1.826754 23 1 0 -5.689306 0.624459 0.299147 24 1 0 -4.507881 -0.369684 2.240501 25 1 0 -2.126671 -0.992667 2.051656 26 8 0 -0.139592 -1.327598 -1.334867 27 1 0 -0.665107 -2.132205 -1.431234 28 1 0 -0.252013 -1.408801 0.740516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6760294 0.2519194 0.2430127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6066254926 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.12D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000717 0.000010 0.000010 Ang= 0.08 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= 14838528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2214 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 2209 2202. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369053939 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000017692 0.000115657 0.000016272 2 6 -0.000036017 -0.000014675 -0.000003775 3 6 0.000015420 -0.000006939 0.000027242 4 6 0.000029875 -0.000005606 -0.000011104 5 6 -0.000011482 -0.000000938 0.000002237 6 6 -0.000015719 0.000000106 -0.000011403 7 6 -0.000007620 -0.000005373 -0.000008213 8 6 0.000007818 -0.000000712 0.000020969 9 1 0.000012322 -0.000003359 -0.000010712 10 1 0.000005177 -0.000001533 -0.000016346 11 1 -0.000010274 -0.000007108 -0.000011311 12 1 -0.000009055 -0.000001556 0.000013699 13 1 -0.000013121 0.000002711 0.000020007 14 8 0.000036180 -0.000015270 -0.000038817 15 6 -0.000029915 -0.000027872 -0.000030115 16 6 -0.000015107 -0.000003911 -0.000000346 17 6 0.000023192 0.000000376 0.000009329 18 6 0.000000192 0.000029565 0.000011834 19 6 -0.000012880 -0.000018763 -0.000009077 20 6 0.000015463 0.000013832 0.000008329 21 1 -0.000004116 -0.000013850 -0.000005056 22 1 0.000009762 -0.000009250 0.000001245 23 1 0.000015475 -0.000001179 0.000002740 24 1 -0.000003303 0.000019913 0.000000787 25 1 -0.000013018 0.000018343 0.000006170 26 8 0.000014261 -0.000062302 -0.000065801 27 1 -0.000030088 0.000006018 0.000052831 28 1 0.000008884 -0.000006325 0.000028387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115657 RMS 0.000022818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057771 RMS 0.000014470 Search for a local minimum. Step number 15 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.71D-07 DEPred=-1.21D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.63D-03 DXMaxT set to 6.40D-01 ITU= 0 1 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00044 0.00214 0.00336 0.00637 0.01540 Eigenvalues --- 0.01748 0.02007 0.02073 0.02102 0.02119 Eigenvalues --- 0.02121 0.02127 0.02132 0.02134 0.02136 Eigenvalues --- 0.02147 0.02148 0.02150 0.02155 0.02167 Eigenvalues --- 0.02168 0.02217 0.03963 0.05498 0.06684 Eigenvalues --- 0.08406 0.15008 0.15979 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16027 Eigenvalues --- 0.16074 0.16370 0.18711 0.20162 0.21996 Eigenvalues --- 0.22006 0.22020 0.22071 0.23338 0.23506 Eigenvalues --- 0.24310 0.25094 0.26376 0.30124 0.31079 Eigenvalues --- 0.32309 0.33455 0.35041 0.35065 0.35178 Eigenvalues --- 0.35184 0.35187 0.35197 0.35206 0.35294 Eigenvalues --- 0.35393 0.36099 0.38822 0.40179 0.41826 Eigenvalues --- 0.41854 0.41918 0.43822 0.44930 0.45611 Eigenvalues --- 0.45860 0.46114 0.46263 0.46436 0.46817 Eigenvalues --- 0.51739 0.54808 0.96996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.37641008D-07. 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: 2.34563 -0.61435 -2.00000 1.26872 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00472269 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92451 -0.00002 -0.00006 -0.00011 -0.00017 2.92434 R2 2.85595 0.00001 0.00001 0.00003 0.00003 2.85598 R3 2.70516 -0.00006 0.00005 -0.00012 -0.00007 2.70508 R4 2.07352 -0.00000 0.00006 0.00006 0.00012 2.07364 R5 2.82096 0.00001 0.00001 -0.00000 0.00001 2.82097 R6 2.29851 -0.00005 -0.00002 -0.00001 -0.00003 2.29848 R7 2.64564 -0.00001 -0.00007 0.00002 -0.00005 2.64559 R8 2.64787 -0.00001 -0.00001 -0.00003 -0.00004 2.64784 R9 2.62652 -0.00003 -0.00008 -0.00001 -0.00008 2.62644 R10 2.04253 -0.00002 0.00000 -0.00003 -0.00003 2.04250 R11 2.63039 -0.00003 -0.00004 -0.00000 -0.00005 2.63034 R12 2.04673 -0.00001 -0.00002 -0.00001 -0.00003 2.04670 R13 2.63452 -0.00002 -0.00005 -0.00001 -0.00007 2.63445 R14 2.04745 -0.00001 -0.00003 -0.00000 -0.00004 2.04741 R15 2.62076 -0.00003 -0.00002 0.00000 -0.00002 2.62074 R16 2.04695 -0.00002 -0.00003 -0.00001 -0.00004 2.04691 R17 2.04504 -0.00002 -0.00003 0.00000 -0.00003 2.04501 R18 2.63508 -0.00002 -0.00006 -0.00000 -0.00006 2.63502 R19 2.63855 -0.00001 0.00001 -0.00001 -0.00000 2.63855 R20 2.63160 -0.00003 -0.00008 -0.00002 -0.00010 2.63150 R21 2.05002 -0.00002 -0.00005 -0.00001 -0.00006 2.04996 R22 2.62896 -0.00001 -0.00002 0.00002 -0.00000 2.62896 R23 2.04763 -0.00002 -0.00003 -0.00001 -0.00004 2.04760 R24 2.63345 -0.00004 -0.00009 -0.00002 -0.00011 2.63334 R25 2.04760 -0.00001 -0.00003 -0.00001 -0.00004 2.04756 R26 2.62741 -0.00001 -0.00003 0.00002 -0.00001 2.62740 R27 2.04786 -0.00001 -0.00003 -0.00001 -0.00004 2.04782 R28 2.04668 -0.00002 -0.00004 0.00001 -0.00004 2.04665 R29 1.82517 -0.00005 -0.00005 -0.00002 -0.00007 1.82511 A1 1.97617 -0.00003 0.00008 -0.00010 -0.00002 1.97615 A2 1.84403 0.00005 0.00069 0.00024 0.00092 1.84496 A3 1.86051 -0.00002 -0.00057 -0.00024 -0.00082 1.85969 A4 1.97322 -0.00001 -0.00008 0.00001 -0.00007 1.97315 A5 1.88709 0.00002 0.00009 -0.00002 0.00007 1.88716 A6 1.91946 -0.00001 -0.00025 0.00011 -0.00014 1.91932 A7 2.06714 0.00002 -0.00016 0.00013 -0.00003 2.06711 A8 2.10221 -0.00003 0.00011 -0.00008 0.00003 2.10224 A9 2.11369 0.00000 0.00005 -0.00006 -0.00001 2.11367 A10 2.14325 -0.00002 -0.00022 0.00000 -0.00021 2.14303 A11 2.06202 0.00001 0.00007 -0.00002 0.00004 2.06206 A12 2.07763 0.00001 0.00014 0.00001 0.00016 2.07778 A13 2.09986 -0.00001 -0.00008 -0.00001 -0.00009 2.09977 A14 2.10305 -0.00001 -0.00020 0.00001 -0.00019 2.10286 A15 2.08028 0.00002 0.00029 -0.00001 0.00028 2.08056 A16 2.09692 -0.00000 -0.00001 -0.00001 -0.00002 2.09690 A17 2.09018 0.00001 0.00003 0.00003 0.00006 2.09024 A18 2.09607 -0.00001 -0.00002 -0.00002 -0.00004 2.09604 A19 2.09397 0.00001 0.00007 0.00001 0.00008 2.09406 A20 2.09439 -0.00001 -0.00007 -0.00001 -0.00008 2.09431 A21 2.09482 -0.00000 0.00000 -0.00000 0.00000 2.09482 A22 2.09339 -0.00000 -0.00002 -0.00000 -0.00002 2.09337 A23 2.09620 -0.00000 -0.00001 -0.00001 -0.00002 2.09619 A24 2.09360 0.00001 0.00003 0.00001 0.00004 2.09363 A25 2.10453 -0.00001 -0.00011 -0.00001 -0.00011 2.10441 A26 2.07416 0.00000 -0.00004 0.00002 -0.00002 2.07414 A27 2.10450 0.00001 0.00014 -0.00001 0.00013 2.10463 A28 2.09245 0.00001 0.00018 0.00004 0.00022 2.09267 A29 2.11313 -0.00002 -0.00021 -0.00005 -0.00026 2.11288 A30 2.07760 0.00001 0.00002 0.00001 0.00004 2.07764 A31 2.10580 -0.00000 -0.00003 -0.00002 -0.00004 2.10576 A32 2.08887 -0.00000 -0.00004 -0.00000 -0.00004 2.08883 A33 2.08851 0.00001 0.00007 0.00002 0.00008 2.08860 A34 2.09408 0.00000 0.00001 0.00001 0.00002 2.09410 A35 2.09157 0.00001 0.00004 0.00001 0.00006 2.09162 A36 2.09750 -0.00001 -0.00006 -0.00002 -0.00008 2.09742 A37 2.08890 0.00000 0.00002 0.00000 0.00002 2.08893 A38 2.09745 -0.00001 -0.00005 -0.00002 -0.00007 2.09738 A39 2.09683 0.00001 0.00003 0.00002 0.00004 2.09687 A40 2.09817 -0.00000 -0.00002 -0.00001 -0.00003 2.09814 A41 2.09447 0.00000 0.00001 0.00001 0.00003 2.09449 A42 2.09055 0.00000 0.00001 -0.00001 0.00000 2.09055 A43 2.10179 -0.00000 -0.00001 -0.00000 -0.00002 2.10177 A44 2.08717 0.00000 -0.00004 0.00002 -0.00002 2.08715 A45 2.09421 0.00000 0.00006 -0.00002 0.00004 2.09424 A46 1.88646 0.00000 -0.00009 -0.00004 -0.00014 1.88632 D1 3.07495 -0.00000 0.00362 0.00269 0.00631 3.08125 D2 -0.04868 0.00001 0.00393 0.00303 0.00697 -0.04171 D3 -1.03958 -0.00000 0.00406 0.00280 0.00686 -1.03272 D4 2.11998 0.00001 0.00437 0.00314 0.00752 2.12749 D5 1.00221 0.00000 0.00384 0.00292 0.00676 1.00897 D6 -2.12141 0.00001 0.00415 0.00327 0.00742 -2.11400 D7 -1.75257 0.00003 -0.00031 0.00060 0.00028 -1.75229 D8 1.39123 0.00003 -0.00029 0.00056 0.00028 1.39151 D9 2.43413 -0.00000 -0.00122 0.00035 -0.00087 2.43326 D10 -0.70525 -0.00001 -0.00119 0.00032 -0.00087 -0.70612 D11 0.30474 -0.00000 -0.00091 0.00022 -0.00069 0.30405 D12 -2.83464 -0.00001 -0.00089 0.00019 -0.00070 -2.83534 D13 3.05770 0.00002 0.00335 0.00100 0.00435 3.06205 D14 -1.05498 0.00001 0.00389 0.00104 0.00493 -1.05005 D15 1.05615 0.00002 0.00377 0.00111 0.00488 1.06103 D16 -0.20158 0.00000 -0.00207 -0.00365 -0.00572 -0.20730 D17 2.96630 -0.00000 -0.00174 -0.00340 -0.00514 2.96116 D18 2.92193 -0.00001 -0.00239 -0.00400 -0.00638 2.91554 D19 -0.19338 -0.00001 -0.00206 -0.00375 -0.00580 -0.19918 D20 -3.10694 0.00000 0.00052 0.00033 0.00085 -3.10609 D21 0.03623 0.00000 0.00052 0.00016 0.00068 0.03691 D22 0.00814 0.00000 0.00018 0.00008 0.00026 0.00841 D23 -3.13188 0.00000 0.00019 -0.00009 0.00010 -3.13178 D24 3.11893 0.00000 -0.00036 -0.00011 -0.00047 3.11846 D25 -0.02510 -0.00000 -0.00039 -0.00025 -0.00064 -0.02574 D26 0.00261 0.00000 -0.00003 0.00013 0.00010 0.00271 D27 -3.14142 -0.00000 -0.00007 -0.00001 -0.00008 -3.14150 D28 -0.01222 -0.00000 -0.00016 -0.00021 -0.00037 -0.01259 D29 3.13364 -0.00000 -0.00020 -0.00015 -0.00035 3.13329 D30 3.12782 -0.00000 -0.00017 -0.00003 -0.00020 3.12762 D31 -0.00951 -0.00000 -0.00020 0.00002 -0.00018 -0.00969 D32 0.00550 0.00000 -0.00000 0.00012 0.00011 0.00561 D33 -3.13491 -0.00000 -0.00003 0.00012 0.00009 -3.13481 D34 -3.14037 0.00000 0.00003 0.00006 0.00009 -3.14028 D35 0.00241 -0.00000 0.00000 0.00007 0.00007 0.00248 D36 0.00523 0.00000 0.00015 0.00009 0.00025 0.00547 D37 -3.13806 0.00000 0.00016 0.00009 0.00026 -3.13780 D38 -3.13755 0.00000 0.00018 0.00009 0.00027 -3.13729 D39 0.00235 0.00000 0.00019 0.00009 0.00028 0.00262 D40 -0.00928 -0.00000 -0.00013 -0.00022 -0.00035 -0.00963 D41 3.13479 -0.00000 -0.00010 -0.00007 -0.00017 3.13462 D42 3.13400 -0.00000 -0.00014 -0.00022 -0.00036 3.13364 D43 -0.00511 -0.00000 -0.00011 -0.00008 -0.00018 -0.00529 D44 3.13595 -0.00000 0.00001 -0.00003 -0.00002 3.13593 D45 -0.00879 0.00000 0.00019 -0.00007 0.00012 -0.00867 D46 -0.00781 0.00000 -0.00002 0.00000 -0.00002 -0.00783 D47 3.13064 0.00000 0.00016 -0.00004 0.00013 3.13076 D48 -3.14146 0.00000 0.00010 -0.00001 0.00009 -3.14137 D49 0.00599 0.00000 -0.00012 0.00006 -0.00006 0.00593 D50 0.00233 -0.00000 0.00013 -0.00004 0.00008 0.00241 D51 -3.13342 -0.00000 -0.00009 0.00002 -0.00006 -3.13348 D52 0.00738 -0.00000 -0.00011 0.00006 -0.00005 0.00733 D53 3.13986 -0.00000 0.00003 -0.00003 -0.00000 3.13986 D54 -3.13107 -0.00000 -0.00029 0.00010 -0.00019 -3.13126 D55 0.00141 -0.00000 -0.00015 0.00001 -0.00014 0.00127 D56 -0.00138 -0.00000 0.00013 -0.00008 0.00005 -0.00133 D57 3.13550 -0.00000 0.00007 -0.00004 0.00004 3.13554 D58 -3.13383 -0.00000 -0.00001 0.00001 0.00000 -3.13382 D59 0.00305 0.00000 -0.00007 0.00005 -0.00001 0.00304 D60 -0.00406 0.00000 -0.00002 0.00003 0.00001 -0.00405 D61 3.13959 0.00000 0.00002 0.00002 0.00003 3.13962 D62 -3.14095 0.00000 0.00003 -0.00001 0.00003 -3.14092 D63 0.00271 0.00000 0.00007 -0.00002 0.00005 0.00275 D64 0.00359 -0.00000 -0.00011 0.00003 -0.00008 0.00351 D65 3.13931 -0.00000 0.00011 -0.00004 0.00006 3.13937 D66 -3.14006 0.00000 -0.00014 0.00004 -0.00010 -3.14016 D67 -0.00434 0.00000 0.00007 -0.00002 0.00004 -0.00430 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.028912 0.001800 NO RMS Displacement 0.004724 0.001200 NO Predicted change in Energy=-3.938809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017472 0.048564 0.010088 2 6 0 0.001514 -0.167266 1.542339 3 6 0 1.311302 -0.092419 2.254579 4 6 0 2.539666 -0.078169 1.583098 5 6 0 3.730328 -0.049909 2.299483 6 6 0 3.708354 -0.020432 3.690915 7 6 0 2.490116 -0.025999 4.368677 8 6 0 1.301431 -0.067486 3.655497 9 1 0 0.350039 -0.078694 4.171080 10 1 0 2.470651 0.000450 5.451360 11 1 0 4.637875 0.007921 4.246823 12 1 0 4.675751 -0.046871 1.771087 13 1 0 2.574195 -0.087676 0.502845 14 8 0 -1.027432 -0.411354 2.143239 15 6 0 -1.387777 -0.134252 -0.600592 16 6 0 -1.708182 -1.328983 -1.244242 17 6 0 -2.968259 -1.516719 -1.806476 18 6 0 -3.918760 -0.503279 -1.736580 19 6 0 -3.603330 0.696117 -1.101119 20 6 0 -2.346631 0.878586 -0.534978 21 1 0 -2.104633 1.812998 -0.043771 22 1 0 -4.339172 1.489680 -1.045284 23 1 0 -4.898265 -0.643983 -2.177928 24 1 0 -3.202650 -2.449776 -2.305002 25 1 0 -0.967698 -2.118993 -1.310135 26 8 0 0.521382 1.357404 -0.203640 27 1 0 0.592672 1.500294 -1.156152 28 1 0 0.651708 -0.707092 -0.420378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547494 0.000000 3 C 2.612137 1.492794 0.000000 4 C 3.004892 2.540042 1.399988 0.000000 5 C 4.392839 3.806717 2.419816 1.389850 0.000000 6 C 5.237846 4.287027 2.795371 2.410821 1.391917 7 C 5.029002 3.768459 2.421451 2.786508 2.412522 8 C 3.878400 2.482978 1.401175 2.414162 2.781838 9 H 4.179129 2.653223 2.144106 3.390003 3.863943 10 H 5.983353 4.626577 3.401782 3.869676 3.394650 11 H 6.294747 5.370360 3.878813 3.391950 2.149214 12 H 5.013638 4.681379 3.399316 2.144569 1.083068 13 H 2.641611 2.775891 2.159512 1.080847 2.136815 14 O 2.404554 1.216302 2.363005 3.626149 4.774027 15 C 1.511320 2.554090 3.929222 4.494047 5.883244 16 C 2.515846 3.469536 4.784154 5.253818 6.615997 17 C 3.802257 4.674948 6.069221 6.625396 7.992590 18 C 4.309921 5.121793 6.591791 7.274080 8.660479 19 C 3.809525 4.552824 6.003009 6.748403 8.118078 20 C 2.531997 3.304971 4.701590 5.410870 6.769468 21 H 2.733563 3.297430 4.536699 5.271881 6.558051 22 H 4.676293 5.318160 6.732013 7.528941 8.869873 23 H 5.393438 6.170534 7.649188 8.353938 9.739238 24 H 4.663336 5.502595 6.835399 7.329122 8.661803 25 H 2.710023 3.589599 4.691272 4.983710 6.275501 26 O 1.431469 2.375568 2.961216 3.053977 4.306216 27 H 1.959569 3.226775 3.832264 3.712926 4.918275 28 H 1.097323 2.136918 2.822814 2.823800 4.160221 6 7 8 9 10 6 C 0.000000 7 C 1.394093 0.000000 8 C 2.407643 1.386837 0.000000 9 H 3.392968 2.149826 1.082173 0.000000 10 H 2.152094 1.083181 2.144018 2.478382 0.000000 11 H 1.083443 2.151481 3.389279 4.289380 2.479481 12 H 2.149953 3.394836 3.864901 4.946995 4.290584 13 H 3.384469 3.867238 3.399934 4.289860 4.950383 14 O 4.997578 4.180217 2.797994 2.473909 4.832166 15 C 6.663373 6.304238 5.034938 5.078577 7.178561 16 C 7.443584 7.129400 5.886985 5.926652 8.003820 17 C 8.777092 8.375477 7.082632 6.986429 9.195636 18 C 9.373564 8.864291 7.517633 7.300915 9.630410 19 C 8.771417 8.220110 6.874967 6.635174 8.961707 20 C 7.438362 6.946814 5.635911 5.507757 7.733923 21 H 7.148438 6.630485 5.368620 5.231527 7.376654 22 H 9.459106 8.845758 7.505899 7.187416 9.528792 23 H 10.435805 9.890810 8.532142 8.256764 10.626489 24 H 9.466504 9.100564 7.841531 7.757787 9.917212 25 H 7.161001 6.970367 5.832250 5.995246 7.876046 26 O 5.217546 5.166798 4.187091 4.607593 6.133515 27 H 5.959374 6.037682 5.110014 5.561607 7.031042 28 H 5.168879 5.174812 4.176601 4.644068 6.187606 11 12 13 14 15 11 H 0.000000 12 H 2.476632 0.000000 13 H 4.276130 2.454922 0.000000 14 O 6.057769 5.726922 3.970815 0.000000 15 C 7.734736 6.511442 4.113024 2.781231 0.000000 16 C 8.497739 7.175697 4.788727 3.574982 1.394391 17 C 9.839728 8.566814 6.172028 4.537498 2.421424 18 C 10.453633 9.293957 6.880858 4.839548 2.798664 19 C 9.848430 8.794588 6.430307 4.288077 2.418411 20 C 8.509230 7.449043 5.121060 3.252242 1.396261 21 H 8.193224 7.261296 5.079644 3.300170 2.148421 22 H 10.525654 9.568792 7.258058 4.974760 3.397887 23 H 11.516961 10.373671 7.958246 5.806028 3.882182 24 H 10.509069 9.190085 6.843644 5.354772 3.400063 25 H 8.174718 6.755453 4.467455 3.852972 2.149213 26 O 6.210737 4.809399 2.607953 3.321923 2.455095 27 H 6.912524 5.256803 3.033208 4.143081 2.627274 28 H 6.179283 4.629399 2.220805 3.078815 2.126058 16 17 18 19 20 16 C 0.000000 17 C 1.392532 0.000000 18 C 2.410567 1.391186 0.000000 19 C 2.777246 2.407797 1.393505 0.000000 20 C 2.405001 2.782196 2.413501 1.390362 0.000000 21 H 3.386790 3.865229 3.394377 2.147441 1.083039 22 H 3.860900 3.390760 2.150935 1.083662 2.145710 23 H 3.393762 2.150481 1.083521 2.152264 3.395341 24 H 2.148214 1.083541 2.150526 3.392126 3.865714 25 H 1.084793 2.147401 3.391334 3.862006 3.389366 26 O 3.642867 4.796588 5.052415 4.272706 2.926524 27 H 3.647808 4.712274 4.970334 4.272724 3.067879 28 H 2.575768 3.959915 4.760578 4.531860 3.393750 21 22 23 24 25 21 H 0.000000 22 H 2.469965 0.000000 23 H 4.289028 2.479513 0.000000 24 H 4.948741 4.289275 2.480352 0.000000 25 H 4.284490 4.945655 4.286966 2.468641 0.000000 26 O 2.670033 4.934658 6.105402 5.725273 3.940435 27 H 2.934388 4.933102 5.982671 5.597087 3.944327 28 H 3.753678 5.488643 5.821956 4.630856 2.325427 26 27 28 26 O 0.000000 27 H 0.965804 0.000000 28 H 2.079929 2.327532 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480440 -0.721792 -0.079527 2 6 0 0.475427 0.485199 0.076123 3 6 0 1.946378 0.230848 0.082615 4 6 0 2.493286 -1.052756 0.197592 5 6 0 3.871549 -1.226663 0.240366 6 6 0 4.718072 -0.125136 0.153932 7 6 0 4.183348 1.156437 0.030904 8 6 0 2.808080 1.332736 0.001339 9 1 0 2.381697 2.323406 -0.087365 10 1 0 4.840323 2.014709 -0.040045 11 1 0 5.792226 -0.264054 0.181194 12 1 0 4.284977 -2.223023 0.337215 13 1 0 1.850316 -1.919800 0.252833 14 8 0 0.031622 1.609767 0.209444 15 6 0 -1.940278 -0.341650 0.012405 16 6 0 -2.639274 -0.549847 1.200844 17 6 0 -3.982905 -0.199189 1.304951 18 6 0 -4.642905 0.356769 0.213755 19 6 0 -3.952694 0.561225 -0.979418 20 6 0 -2.609502 0.216145 -1.078717 21 1 0 -2.077107 0.374709 -2.008441 22 1 0 -4.462203 0.992234 -1.833207 23 1 0 -5.689814 0.625544 0.289644 24 1 0 -4.513821 -0.368284 2.234250 25 1 0 -2.132216 -0.991890 2.051882 26 8 0 -0.137071 -1.329440 -1.329313 27 1 0 -0.665807 -2.131632 -1.427822 28 1 0 -0.253845 -1.408494 0.745830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6775506 0.2519339 0.2429986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6454433569 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.12D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000222 0.000142 -0.000012 Ang= 0.03 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= 14825187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 2203 159. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-14 for 2213 2202. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369054342 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.000037537 0.000087285 -0.000004907 2 6 0.000006674 0.000029284 -0.000011618 3 6 -0.000016050 -0.000021107 0.000018331 4 6 0.000003738 -0.000000312 -0.000008560 5 6 0.000006441 -0.000004496 -0.000005618 6 6 0.000008211 -0.000002696 -0.000000654 7 6 -0.000014548 -0.000002713 0.000005751 8 6 0.000005973 -0.000000887 -0.000014343 9 1 0.000004085 -0.000004238 0.000006667 10 1 0.000002684 -0.000006230 -0.000001449 11 1 -0.000000260 -0.000001940 0.000000961 12 1 0.000000396 0.000000558 0.000004997 13 1 0.000006562 -0.000006200 0.000012379 14 8 0.000002149 -0.000015357 -0.000021421 15 6 -0.000020569 0.000001234 -0.000003812 16 6 0.000008111 -0.000001676 0.000012182 17 6 -0.000005764 -0.000001436 -0.000001519 18 6 -0.000002689 0.000001669 -0.000007912 19 6 -0.000003625 0.000008080 0.000005503 20 6 0.000015235 -0.000003786 0.000007322 21 1 -0.000007126 0.000005626 0.000001379 22 1 0.000001509 0.000000756 0.000000661 23 1 0.000001533 0.000001531 -0.000000626 24 1 -0.000001047 0.000005182 -0.000003215 25 1 -0.000002161 0.000003853 -0.000002713 26 8 -0.000029958 -0.000062241 -0.000014335 27 1 -0.000009722 0.000006590 0.000021449 28 1 0.000002681 -0.000016332 0.000005123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087285 RMS 0.000015499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069323 RMS 0.000011419 Search for a local minimum. Step number 16 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.02D-07 DEPred=-3.94D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.24D-02 DXMaxT set to 6.40D-01 ITU= 0 0 1 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00222 0.00320 0.00689 0.01542 Eigenvalues --- 0.01744 0.02017 0.02075 0.02102 0.02120 Eigenvalues --- 0.02121 0.02129 0.02132 0.02135 0.02137 Eigenvalues --- 0.02147 0.02148 0.02150 0.02156 0.02167 Eigenvalues --- 0.02171 0.02221 0.03786 0.05300 0.06672 Eigenvalues --- 0.08447 0.14820 0.15974 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16021 Eigenvalues --- 0.16079 0.16430 0.18033 0.20006 0.21996 Eigenvalues --- 0.22006 0.22023 0.22071 0.23405 0.23515 Eigenvalues --- 0.24316 0.25002 0.26389 0.30076 0.31212 Eigenvalues --- 0.32436 0.33451 0.35024 0.35059 0.35177 Eigenvalues --- 0.35184 0.35188 0.35197 0.35206 0.35291 Eigenvalues --- 0.35394 0.35970 0.38493 0.40180 0.41795 Eigenvalues --- 0.41860 0.41919 0.43223 0.44974 0.45494 Eigenvalues --- 0.45742 0.45980 0.46253 0.46341 0.46800 Eigenvalues --- 0.52817 0.54625 0.96876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.43825372D-07. 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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48845 -0.89842 0.40996 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00211792 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92434 -0.00001 -0.00009 -0.00002 -0.00011 2.92423 R2 2.85598 0.00001 0.00001 0.00004 0.00006 2.85604 R3 2.70508 -0.00007 -0.00003 -0.00016 -0.00020 2.70489 R4 2.07364 0.00001 0.00005 0.00003 0.00008 2.07372 R5 2.82097 0.00001 0.00000 -0.00000 -0.00000 2.82097 R6 2.29848 -0.00001 -0.00001 0.00001 -0.00000 2.29847 R7 2.64559 0.00002 -0.00001 0.00001 -0.00000 2.64559 R8 2.64784 -0.00000 -0.00002 -0.00001 -0.00003 2.64781 R9 2.62644 0.00001 -0.00002 0.00001 -0.00001 2.62643 R10 2.04250 -0.00001 -0.00001 0.00000 -0.00001 2.04249 R11 2.63034 -0.00000 -0.00000 0.00001 0.00000 2.63034 R12 2.04670 -0.00000 -0.00001 -0.00000 -0.00001 2.04669 R13 2.63445 0.00000 -0.00002 0.00001 -0.00001 2.63445 R14 2.04741 0.00000 -0.00001 0.00000 -0.00001 2.04741 R15 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62075 R16 2.04691 -0.00000 -0.00001 -0.00000 -0.00001 2.04691 R17 2.04501 -0.00000 -0.00000 0.00000 -0.00000 2.04501 R18 2.63502 -0.00000 -0.00001 -0.00001 -0.00002 2.63500 R19 2.63855 -0.00000 0.00000 -0.00001 -0.00001 2.63854 R20 2.63150 0.00001 -0.00002 0.00002 -0.00001 2.63150 R21 2.04996 -0.00000 -0.00001 -0.00000 -0.00001 2.04995 R22 2.62896 -0.00000 0.00001 -0.00000 0.00000 2.62896 R23 2.04760 -0.00000 -0.00001 0.00000 -0.00001 2.04759 R24 2.63334 0.00001 -0.00003 0.00002 -0.00001 2.63333 R25 2.04756 -0.00000 -0.00001 0.00000 -0.00001 2.04755 R26 2.62740 0.00000 0.00000 0.00001 0.00001 2.62741 R27 2.04782 -0.00000 -0.00001 -0.00000 -0.00001 2.04782 R28 2.04665 0.00000 -0.00000 0.00001 0.00000 2.04665 R29 1.82511 -0.00002 -0.00002 -0.00002 -0.00004 1.82507 A1 1.97615 -0.00003 -0.00003 -0.00011 -0.00015 1.97600 A2 1.84496 0.00003 0.00031 0.00008 0.00039 1.84535 A3 1.85969 -0.00000 -0.00028 -0.00005 -0.00033 1.85937 A4 1.97315 -0.00000 -0.00003 0.00003 -0.00000 1.97314 A5 1.88716 0.00001 0.00002 -0.00002 0.00000 1.88717 A6 1.91932 0.00001 -0.00000 0.00007 0.00007 1.91939 A7 2.06711 0.00006 0.00004 0.00007 0.00011 2.06723 A8 2.10224 -0.00005 -0.00001 -0.00006 -0.00007 2.10217 A9 2.11367 -0.00001 -0.00003 -0.00001 -0.00004 2.11363 A10 2.14303 0.00002 -0.00004 -0.00001 -0.00005 2.14298 A11 2.06206 -0.00001 -0.00001 0.00003 0.00002 2.06208 A12 2.07778 -0.00001 0.00004 -0.00002 0.00003 2.07781 A13 2.09977 0.00000 -0.00003 0.00001 -0.00002 2.09975 A14 2.10286 0.00001 -0.00004 0.00002 -0.00002 2.10284 A15 2.08056 -0.00001 0.00007 -0.00003 0.00004 2.08059 A16 2.09690 -0.00000 -0.00001 -0.00000 -0.00001 2.09689 A17 2.09024 0.00000 0.00002 0.00001 0.00003 2.09027 A18 2.09604 -0.00000 -0.00001 -0.00001 -0.00003 2.09601 A19 2.09406 -0.00000 0.00002 -0.00001 0.00001 2.09407 A20 2.09431 0.00000 -0.00002 0.00001 -0.00001 2.09430 A21 2.09482 0.00000 -0.00000 -0.00000 -0.00000 2.09482 A22 2.09337 0.00000 -0.00001 0.00000 -0.00000 2.09336 A23 2.09619 -0.00000 -0.00000 -0.00001 -0.00001 2.09617 A24 2.09363 0.00000 0.00001 0.00001 0.00002 2.09365 A25 2.10441 0.00001 -0.00003 0.00002 -0.00001 2.10440 A26 2.07414 0.00000 0.00000 0.00004 0.00004 2.07418 A27 2.10463 -0.00001 0.00003 -0.00005 -0.00003 2.10461 A28 2.09267 -0.00000 0.00008 -0.00002 0.00006 2.09272 A29 2.11288 0.00000 -0.00009 0.00001 -0.00007 2.11280 A30 2.07764 0.00000 0.00001 0.00001 0.00002 2.07766 A31 2.10576 -0.00000 -0.00001 0.00000 -0.00001 2.10575 A32 2.08883 0.00000 -0.00001 0.00001 -0.00000 2.08883 A33 2.08860 -0.00000 0.00002 -0.00001 0.00001 2.08861 A34 2.09410 -0.00000 0.00001 -0.00000 0.00001 2.09411 A35 2.09162 0.00000 0.00001 0.00000 0.00002 2.09164 A36 2.09742 -0.00000 -0.00002 -0.00000 -0.00002 2.09740 A37 2.08893 -0.00000 0.00001 -0.00000 0.00000 2.08893 A38 2.09738 -0.00000 -0.00002 -0.00000 -0.00002 2.09736 A39 2.09687 0.00000 0.00001 0.00001 0.00002 2.09689 A40 2.09814 0.00000 -0.00001 0.00000 -0.00000 2.09814 A41 2.09449 -0.00000 0.00001 -0.00000 0.00001 2.09450 A42 2.09055 -0.00000 -0.00000 0.00000 -0.00000 2.09055 A43 2.10177 -0.00000 -0.00001 -0.00000 -0.00001 2.10176 A44 2.08715 0.00001 -0.00000 0.00005 0.00004 2.08720 A45 2.09424 -0.00001 0.00001 -0.00004 -0.00003 2.09421 A46 1.88632 0.00001 -0.00005 0.00007 0.00003 1.88634 D1 3.08125 -0.00001 0.00285 -0.00031 0.00254 3.08379 D2 -0.04171 0.00000 0.00311 -0.00018 0.00293 -0.03878 D3 -1.03272 -0.00002 0.00300 -0.00029 0.00272 -1.03001 D4 2.12749 -0.00001 0.00326 -0.00015 0.00311 2.13060 D5 1.00897 0.00000 0.00302 -0.00019 0.00283 1.01180 D6 -2.11400 0.00001 0.00328 -0.00005 0.00322 -2.11077 D7 -1.75229 0.00001 0.00010 0.00045 0.00055 -1.75174 D8 1.39151 0.00001 0.00010 0.00040 0.00050 1.39201 D9 2.43326 0.00001 -0.00026 0.00040 0.00014 2.43341 D10 -0.70612 0.00000 -0.00026 0.00035 0.00009 -0.70603 D11 0.30405 -0.00001 -0.00025 0.00031 0.00006 0.30411 D12 -2.83534 -0.00001 -0.00025 0.00026 0.00001 -2.83533 D13 3.06205 0.00002 0.00103 0.00016 0.00119 3.06324 D14 -1.05005 -0.00001 0.00119 0.00009 0.00128 -1.04877 D15 1.06103 0.00001 0.00119 0.00014 0.00133 1.06236 D16 -0.20730 -0.00000 -0.00312 -0.00019 -0.00331 -0.21061 D17 2.96116 -0.00000 -0.00286 -0.00031 -0.00317 2.95799 D18 2.91554 -0.00001 -0.00338 -0.00033 -0.00371 2.91184 D19 -0.19918 -0.00001 -0.00312 -0.00045 -0.00357 -0.20275 D20 -3.10609 -0.00000 0.00037 -0.00011 0.00025 -3.10583 D21 0.03691 -0.00000 0.00023 -0.00021 0.00002 0.03693 D22 0.00841 -0.00000 0.00011 0.00000 0.00011 0.00852 D23 -3.13178 -0.00000 -0.00003 -0.00009 -0.00012 -3.13190 D24 3.11846 0.00000 -0.00016 0.00009 -0.00007 3.11839 D25 -0.02574 0.00000 -0.00028 0.00010 -0.00017 -0.02592 D26 0.00271 0.00000 0.00008 -0.00002 0.00006 0.00277 D27 -3.14150 0.00000 -0.00003 -0.00001 -0.00004 -3.14154 D28 -0.01259 0.00000 -0.00020 -0.00000 -0.00020 -0.01279 D29 3.13329 0.00000 -0.00016 0.00001 -0.00015 3.13314 D30 3.12762 0.00000 -0.00006 0.00009 0.00003 3.12765 D31 -0.00969 0.00000 -0.00003 0.00011 0.00008 -0.00961 D32 0.00561 0.00000 0.00009 0.00002 0.00011 0.00573 D33 -3.13481 0.00000 0.00009 0.00005 0.00013 -3.13468 D34 -3.14028 0.00000 0.00006 0.00000 0.00006 -3.14022 D35 0.00248 0.00000 0.00005 0.00003 0.00008 0.00256 D36 0.00547 -0.00000 0.00010 -0.00003 0.00007 0.00554 D37 -3.13780 -0.00000 0.00010 -0.00003 0.00007 -3.13773 D38 -3.13729 -0.00000 0.00011 -0.00006 0.00004 -3.13724 D39 0.00262 -0.00000 0.00011 -0.00006 0.00005 0.00267 D40 -0.00963 -0.00000 -0.00019 0.00003 -0.00015 -0.00979 D41 3.13462 0.00000 -0.00007 0.00002 -0.00005 3.13457 D42 3.13364 -0.00000 -0.00019 0.00003 -0.00016 3.13348 D43 -0.00529 0.00000 -0.00007 0.00002 -0.00005 -0.00535 D44 3.13593 0.00000 -0.00000 -0.00000 -0.00001 3.13592 D45 -0.00867 -0.00000 0.00001 -0.00002 -0.00001 -0.00868 D46 -0.00783 0.00000 0.00000 0.00004 0.00005 -0.00778 D47 3.13076 0.00000 0.00001 0.00003 0.00004 3.13080 D48 -3.14137 -0.00000 0.00001 0.00001 0.00002 -3.14135 D49 0.00593 0.00000 0.00001 0.00000 0.00001 0.00594 D50 0.00241 -0.00000 0.00000 -0.00004 -0.00004 0.00237 D51 -3.13348 -0.00000 0.00000 -0.00004 -0.00004 -3.13352 D52 0.00733 -0.00000 0.00000 -0.00001 -0.00001 0.00732 D53 3.13986 -0.00000 -0.00001 -0.00001 -0.00002 3.13983 D54 -3.13126 0.00000 -0.00001 0.00000 -0.00000 -3.13126 D55 0.00127 -0.00000 -0.00002 0.00000 -0.00002 0.00125 D56 -0.00133 -0.00000 -0.00001 -0.00002 -0.00004 -0.00137 D57 3.13554 -0.00000 -0.00000 -0.00000 -0.00000 3.13553 D58 -3.13382 -0.00000 -0.00000 -0.00002 -0.00003 -3.13385 D59 0.00304 0.00000 0.00001 -0.00000 0.00001 0.00305 D60 -0.00405 0.00000 0.00002 0.00003 0.00005 -0.00400 D61 3.13962 0.00000 0.00001 0.00002 0.00002 3.13964 D62 -3.14092 0.00000 0.00001 0.00001 0.00001 -3.14090 D63 0.00275 -0.00000 -0.00001 -0.00001 -0.00001 0.00274 D64 0.00351 0.00000 -0.00001 0.00000 -0.00001 0.00350 D65 3.13937 -0.00000 -0.00001 0.00001 -0.00000 3.13937 D66 -3.14016 0.00000 -0.00000 0.00001 0.00001 -3.14015 D67 -0.00430 0.00000 0.00000 0.00002 0.00002 -0.00428 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013601 0.001800 NO RMS Displacement 0.002118 0.001200 NO Predicted change in Energy=-7.088154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017082 0.047120 0.009655 2 6 0 0.002198 -0.170771 1.541552 3 6 0 1.311622 -0.093804 2.254232 4 6 0 2.540223 -0.079589 1.583186 5 6 0 3.730587 -0.049603 2.299992 6 6 0 3.708045 -0.018108 3.691371 7 6 0 2.489555 -0.023517 4.368672 8 6 0 1.301175 -0.066937 3.655096 9 1 0 0.349606 -0.078086 4.170353 10 1 0 2.469670 0.004567 5.451301 11 1 0 4.637330 0.011713 4.247592 12 1 0 4.676226 -0.046747 1.771990 13 1 0 2.575142 -0.090682 0.502966 14 8 0 -1.026229 -0.418552 2.141825 15 6 0 -1.387646 -0.134760 -0.600797 16 6 0 -1.708683 -1.328823 -1.245350 17 6 0 -2.969003 -1.515611 -1.807343 18 6 0 -3.919113 -0.501884 -1.736284 19 6 0 -3.603064 0.696833 -1.099863 20 6 0 -2.346111 0.878361 -0.533971 21 1 0 -2.103659 1.812268 -0.042023 22 1 0 -4.338599 1.490608 -1.043100 23 1 0 -4.898797 -0.641873 -2.177452 24 1 0 -3.203910 -2.448140 -2.306604 25 1 0 -0.968509 -2.119038 -1.312142 26 8 0 0.522003 1.355929 -0.202974 27 1 0 0.591963 1.500174 -1.155361 28 1 0 0.651779 -0.708384 -0.421683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547435 0.000000 3 C 2.612171 1.492792 0.000000 4 C 3.005306 2.540004 1.399988 0.000000 5 C 4.393179 3.806678 2.419801 1.389847 0.000000 6 C 5.237925 4.286996 2.795343 2.410815 1.391918 7 C 5.028841 3.768453 2.421430 2.786511 2.412525 8 C 3.878151 2.482981 1.401161 2.414169 2.781843 9 H 4.178701 2.653277 2.144118 3.390020 3.863948 10 H 5.983081 4.626587 3.401765 3.869674 3.394642 11 H 6.294833 5.370327 3.878783 3.391939 2.149207 12 H 5.014157 4.681348 3.399313 2.144582 1.083064 13 H 2.642341 2.775809 2.159496 1.080842 2.136830 14 O 2.404449 1.216300 2.362973 3.625817 4.773723 15 C 1.511350 2.553942 3.929239 4.494551 5.883718 16 C 2.515904 3.469152 4.784829 5.254941 6.617515 17 C 3.802296 4.674583 6.069735 6.626419 7.993991 18 C 4.309937 5.121574 6.591763 7.274630 8.661062 19 C 3.809518 4.552771 6.002433 6.748449 8.117796 20 C 2.531969 3.305000 4.700871 5.410757 6.768953 21 H 2.733537 3.297694 4.535421 5.271250 6.556678 22 H 4.676266 5.318188 6.731104 7.528685 8.869063 23 H 5.393450 6.170307 7.649151 8.354496 9.739844 24 H 4.663396 5.502167 6.836239 7.330455 8.663773 25 H 2.710093 3.589092 4.692504 4.985327 6.277864 26 O 1.431365 2.375791 2.960251 3.053571 4.305272 27 H 1.959480 3.226952 3.831971 3.713625 4.918560 28 H 1.097367 2.136650 2.823760 2.825085 4.161798 6 7 8 9 10 6 C 0.000000 7 C 1.394089 0.000000 8 C 2.407638 1.386839 0.000000 9 H 3.392953 2.149811 1.082172 0.000000 10 H 2.152078 1.083176 2.144026 2.478373 0.000000 11 H 1.083440 2.151474 3.389273 4.289360 2.479459 12 H 2.149934 3.394823 3.864902 4.946996 4.290554 13 H 3.384474 3.867237 3.399924 4.289860 4.950376 14 O 4.997479 4.180386 2.798291 2.474624 4.832491 15 C 6.663511 6.304021 5.034579 5.077906 7.178175 16 C 7.445141 7.130657 5.887782 5.927118 8.005105 17 C 8.778459 8.376477 7.083172 6.986594 9.196631 18 C 9.373741 8.863991 7.517152 7.299995 9.629872 19 C 8.770369 8.218502 6.873467 6.633195 8.959637 20 C 7.437067 6.944994 5.634232 5.505664 7.731671 21 H 7.145937 6.627364 5.365911 5.228390 7.372906 22 H 9.457268 8.843276 7.503736 7.184717 9.525655 23 H 10.435991 9.890493 8.531637 8.255799 10.625915 24 H 9.468680 9.102398 7.842691 7.758583 9.919193 25 H 7.163743 6.972880 5.834042 5.996721 7.878765 26 O 5.215819 5.164695 4.185256 4.605661 6.131102 27 H 5.958688 6.036342 5.108749 5.559934 7.029268 28 H 5.170537 5.176288 4.177715 4.644930 6.189101 11 12 13 14 15 11 H 0.000000 12 H 2.476597 0.000000 13 H 4.276135 2.454976 0.000000 14 O 6.057663 5.726518 3.970293 0.000000 15 C 7.734900 6.512174 4.113869 2.780852 0.000000 16 C 8.499490 7.177403 4.789651 3.573135 1.394381 17 C 9.841304 8.568472 6.172965 4.535840 2.421404 18 C 10.453864 9.294890 6.881764 4.838952 2.798649 19 C 9.847272 8.794720 6.431133 4.288672 2.418407 20 C 8.507813 7.448926 5.121817 3.253299 1.396258 21 H 8.190467 7.260401 5.080297 3.302515 2.148446 22 H 10.523586 9.568452 7.258830 4.975986 3.397878 23 H 11.517209 10.374649 7.959159 5.805413 3.882163 24 H 10.511585 9.192289 6.844614 5.352574 3.400048 25 H 8.177786 6.757906 4.468367 3.850308 2.149197 26 O 6.208895 4.808903 2.608910 3.323235 2.455031 27 H 6.911759 5.257714 3.035435 4.143849 2.626671 28 H 6.181043 4.630997 2.221678 3.077545 2.126119 16 17 18 19 20 16 C 0.000000 17 C 1.392528 0.000000 18 C 2.410569 1.391187 0.000000 19 C 2.777252 2.407794 1.393499 0.000000 20 C 2.405002 2.782189 2.413498 1.390366 0.000000 21 H 3.386806 3.865224 3.394362 2.147425 1.083040 22 H 3.860901 3.390754 2.150929 1.083657 2.145709 23 H 3.393751 2.150466 1.083516 2.152268 3.395343 24 H 2.148217 1.083537 2.150510 3.392109 3.865703 25 H 1.084785 2.147400 3.391334 3.862004 3.389357 26 O 3.642856 4.796548 5.052329 4.272587 2.926382 27 H 3.647505 4.711743 4.969458 4.271614 3.066767 28 H 2.575879 3.960017 4.760659 4.531915 3.393776 21 22 23 24 25 21 H 0.000000 22 H 2.469934 0.000000 23 H 4.289016 2.479526 0.000000 24 H 4.948733 4.289254 2.480307 0.000000 25 H 4.284500 4.945648 4.286951 2.468660 0.000000 26 O 2.669879 4.934512 6.105314 5.725263 3.940467 27 H 2.933139 4.931850 5.981763 5.596714 3.944408 28 H 3.753701 5.488679 5.822031 4.630985 2.325553 26 27 28 26 O 0.000000 27 H 0.965786 0.000000 28 H 2.079920 2.328002 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480472 -0.722184 -0.078493 2 6 0 0.475273 0.484572 0.079137 3 6 0 1.946304 0.230655 0.083655 4 6 0 2.493690 -1.052717 0.198940 5 6 0 3.872052 -1.226210 0.240116 6 6 0 4.718159 -0.124534 0.151523 7 6 0 4.182935 1.156785 0.028067 8 6 0 2.807579 1.332704 0.000304 9 1 0 2.380839 2.323195 -0.088668 10 1 0 4.839598 2.015143 -0.044626 11 1 0 5.792383 -0.263149 0.177419 12 1 0 4.285903 -2.222352 0.337357 13 1 0 1.850998 -1.919852 0.255875 14 8 0 0.031291 1.608646 0.215969 15 6 0 -1.940354 -0.341806 0.012272 16 6 0 -2.640486 -0.550195 1.199996 17 6 0 -3.984140 -0.199296 1.302940 18 6 0 -4.643010 0.357107 0.211286 19 6 0 -3.951636 0.561808 -0.981165 20 6 0 -2.608419 0.216475 -1.079308 21 1 0 -2.075144 0.375239 -2.008495 22 1 0 -4.460250 0.993179 -1.835298 23 1 0 -5.689932 0.626059 0.286295 24 1 0 -4.515980 -0.368550 2.231677 25 1 0 -2.134307 -0.992577 2.051371 26 8 0 -0.136105 -1.329313 -1.328137 27 1 0 -0.665721 -2.130731 -1.428026 28 1 0 -0.254724 -1.409240 0.746859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6781463 0.2519357 0.2429993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6587831990 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.13D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000053 -0.000016 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= 14905323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1282 718. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 6.25D-15 for 2214 2207. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369054434 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000026589 0.000050116 -0.000007578 2 6 0.000011559 0.000008495 -0.000006443 3 6 -0.000013081 -0.000008168 0.000008039 4 6 -0.000003673 0.000001469 -0.000003090 5 6 0.000005425 -0.000003435 -0.000002958 6 6 0.000007569 -0.000003079 0.000000582 7 6 -0.000007583 -0.000002774 0.000004512 8 6 0.000001613 -0.000004003 -0.000013322 9 1 0.000000471 -0.000003944 0.000006578 10 1 0.000000495 -0.000006719 0.000001648 11 1 0.000001092 -0.000002371 0.000002221 12 1 0.000001540 0.000000193 0.000000584 13 1 0.000005858 -0.000004529 0.000003358 14 8 -0.000007048 -0.000004330 -0.000001232 15 6 -0.000011638 0.000004082 0.000000670 16 6 0.000006844 0.000001294 0.000007121 17 6 -0.000006739 0.000001143 -0.000002893 18 6 -0.000001972 -0.000001969 -0.000005670 19 6 -0.000000675 0.000007735 0.000004198 20 6 0.000010269 -0.000003990 0.000001197 21 1 -0.000004144 0.000005412 0.000002700 22 1 -0.000000690 0.000003011 0.000001201 23 1 -0.000001370 0.000003341 -0.000001309 24 1 0.000000186 0.000001967 -0.000003529 25 1 0.000000339 0.000000705 -0.000003783 26 8 -0.000018689 -0.000037887 0.000004099 27 1 -0.000002372 0.000005860 0.000005536 28 1 -0.000000176 -0.000007629 -0.000002439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050116 RMS 0.000009195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041097 RMS 0.000005610 Search for a local minimum. Step number 17 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.26D-08 DEPred=-7.09D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.02D-02 DXMaxT set to 6.40D-01 ITU= 0 0 0 1 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00228 0.00300 0.00691 0.01543 Eigenvalues --- 0.01751 0.02016 0.02075 0.02101 0.02118 Eigenvalues --- 0.02122 0.02129 0.02131 0.02134 0.02137 Eigenvalues --- 0.02147 0.02148 0.02150 0.02153 0.02167 Eigenvalues --- 0.02171 0.02224 0.03615 0.05340 0.06514 Eigenvalues --- 0.08468 0.14929 0.15891 0.15980 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16028 0.16457 0.17983 0.19688 0.21996 Eigenvalues --- 0.22006 0.22030 0.22072 0.23355 0.23506 Eigenvalues --- 0.24323 0.24753 0.26378 0.30092 0.30823 Eigenvalues --- 0.32257 0.33426 0.34476 0.35060 0.35172 Eigenvalues --- 0.35183 0.35188 0.35197 0.35206 0.35284 Eigenvalues --- 0.35394 0.35973 0.36545 0.38908 0.41797 Eigenvalues --- 0.41870 0.41919 0.42243 0.44983 0.45327 Eigenvalues --- 0.45690 0.45936 0.46253 0.46318 0.46772 Eigenvalues --- 0.51753 0.55597 0.97459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.18047419D-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. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83274 0.25701 -0.08975 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046956 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92423 0.00000 0.00000 -0.00001 -0.00000 2.92423 R2 2.85604 0.00001 -0.00001 0.00004 0.00003 2.85607 R3 2.70489 -0.00004 0.00003 -0.00015 -0.00012 2.70477 R4 2.07372 0.00001 -0.00000 0.00002 0.00002 2.07374 R5 2.82097 0.00000 0.00000 -0.00001 -0.00001 2.82096 R6 2.29847 0.00001 -0.00000 0.00000 0.00000 2.29848 R7 2.64559 0.00001 -0.00000 0.00002 0.00001 2.64560 R8 2.64781 -0.00000 0.00000 -0.00001 -0.00001 2.64780 R9 2.62643 0.00001 -0.00001 0.00001 0.00001 2.62644 R10 2.04249 -0.00000 -0.00000 -0.00001 -0.00001 2.04249 R11 2.63034 0.00000 -0.00000 0.00000 -0.00000 2.63034 R12 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R13 2.63445 0.00001 -0.00000 0.00001 0.00001 2.63445 R14 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04740 R15 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R16 2.04691 0.00000 -0.00000 -0.00000 -0.00000 2.04690 R17 2.04501 0.00000 -0.00000 0.00000 0.00000 2.04501 R18 2.63500 0.00000 -0.00000 0.00001 0.00000 2.63500 R19 2.63854 -0.00000 0.00000 -0.00002 -0.00002 2.63852 R20 2.63150 0.00001 -0.00001 0.00001 -0.00000 2.63149 R21 2.04995 0.00000 -0.00000 0.00000 -0.00000 2.04994 R22 2.62896 0.00000 -0.00000 0.00001 0.00001 2.62897 R23 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R24 2.63333 0.00001 -0.00001 0.00000 -0.00000 2.63333 R25 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 R26 2.62741 0.00000 -0.00000 0.00002 0.00001 2.62743 R27 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R28 2.04665 0.00000 -0.00000 0.00001 0.00000 2.04665 R29 1.82507 -0.00000 0.00000 -0.00001 -0.00001 1.82506 A1 1.97600 -0.00001 0.00002 -0.00012 -0.00010 1.97590 A2 1.84535 0.00001 0.00002 0.00001 0.00003 1.84538 A3 1.85937 0.00000 -0.00002 0.00000 -0.00002 1.85935 A4 1.97314 0.00000 -0.00001 0.00006 0.00006 1.97320 A5 1.88717 -0.00000 0.00001 -0.00003 -0.00003 1.88714 A6 1.91939 0.00000 -0.00002 0.00008 0.00006 1.91945 A7 2.06723 0.00003 -0.00002 0.00008 0.00006 2.06728 A8 2.10217 -0.00002 0.00002 -0.00006 -0.00005 2.10212 A9 2.11363 -0.00001 0.00001 -0.00002 -0.00001 2.11362 A10 2.14298 0.00001 -0.00001 0.00001 0.00000 2.14298 A11 2.06208 -0.00000 0.00000 0.00001 0.00001 2.06210 A12 2.07781 -0.00001 0.00001 -0.00002 -0.00001 2.07780 A13 2.09975 0.00000 -0.00001 0.00001 0.00001 2.09976 A14 2.10284 0.00000 -0.00001 0.00003 0.00002 2.10286 A15 2.08059 -0.00001 0.00002 -0.00005 -0.00003 2.08057 A16 2.09689 -0.00000 -0.00000 -0.00000 -0.00000 2.09689 A17 2.09027 0.00000 -0.00000 0.00001 0.00001 2.09028 A18 2.09601 -0.00000 0.00000 -0.00001 -0.00001 2.09600 A19 2.09407 -0.00000 0.00001 -0.00001 -0.00000 2.09406 A20 2.09430 0.00000 -0.00001 0.00001 0.00001 2.09431 A21 2.09482 0.00000 0.00000 -0.00000 -0.00000 2.09482 A22 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09337 A23 2.09617 -0.00000 0.00000 -0.00001 -0.00001 2.09616 A24 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09366 A25 2.10440 0.00001 -0.00001 0.00002 0.00001 2.10440 A26 2.07418 0.00000 -0.00001 0.00003 0.00003 2.07420 A27 2.10461 -0.00001 0.00002 -0.00005 -0.00003 2.10457 A28 2.09272 -0.00001 0.00001 -0.00004 -0.00003 2.09270 A29 2.11280 0.00000 -0.00001 0.00003 0.00002 2.11282 A30 2.07766 0.00000 0.00000 0.00001 0.00001 2.07766 A31 2.10575 0.00000 -0.00000 -0.00000 -0.00000 2.10574 A32 2.08883 0.00000 -0.00000 0.00001 0.00000 2.08883 A33 2.08861 -0.00000 0.00001 -0.00001 -0.00000 2.08861 A34 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A35 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A36 2.09740 0.00000 -0.00000 -0.00000 -0.00000 2.09739 A37 2.08893 -0.00000 0.00000 -0.00001 -0.00000 2.08892 A38 2.09736 0.00000 -0.00000 -0.00000 -0.00000 2.09735 A39 2.09689 0.00000 0.00000 0.00001 0.00001 2.09690 A40 2.09814 0.00000 -0.00000 0.00000 0.00000 2.09814 A41 2.09450 -0.00000 0.00000 -0.00000 0.00000 2.09450 A42 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A43 2.10176 -0.00000 -0.00000 -0.00000 -0.00000 2.10176 A44 2.08720 0.00001 -0.00001 0.00004 0.00003 2.08723 A45 2.09421 -0.00001 0.00001 -0.00004 -0.00003 2.09418 A46 1.88634 0.00001 -0.00002 0.00006 0.00004 1.88639 D1 3.08379 -0.00000 0.00014 -0.00033 -0.00019 3.08360 D2 -0.03878 -0.00000 0.00014 -0.00028 -0.00015 -0.03893 D3 -1.03001 -0.00001 0.00016 -0.00032 -0.00016 -1.03017 D4 2.13060 -0.00000 0.00015 -0.00027 -0.00012 2.13049 D5 1.01180 0.00000 0.00013 -0.00022 -0.00009 1.01171 D6 -2.11077 0.00000 0.00013 -0.00017 -0.00004 -2.11081 D7 -1.75174 0.00000 -0.00007 0.00083 0.00076 -1.75097 D8 1.39201 0.00000 -0.00006 0.00074 0.00068 1.39268 D9 2.43341 0.00000 -0.00010 0.00086 0.00076 2.43417 D10 -0.70603 0.00000 -0.00009 0.00076 0.00067 -0.70536 D11 0.30411 -0.00000 -0.00007 0.00074 0.00066 0.30477 D12 -2.83533 -0.00000 -0.00006 0.00064 0.00058 -2.83476 D13 3.06324 0.00001 0.00019 0.00040 0.00059 3.06382 D14 -1.04877 -0.00000 0.00023 0.00029 0.00052 -1.04825 D15 1.06236 0.00000 0.00022 0.00035 0.00056 1.06292 D16 -0.21061 -0.00000 0.00004 -0.00009 -0.00005 -0.21066 D17 2.95799 -0.00000 0.00007 -0.00017 -0.00010 2.95789 D18 2.91184 -0.00000 0.00005 -0.00014 -0.00010 2.91174 D19 -0.20275 -0.00000 0.00008 -0.00022 -0.00014 -0.20289 D20 -3.10583 -0.00000 0.00003 -0.00011 -0.00008 -3.10591 D21 0.03693 -0.00000 0.00006 -0.00018 -0.00012 0.03681 D22 0.00852 -0.00000 0.00000 -0.00003 -0.00003 0.00849 D23 -3.13190 -0.00000 0.00003 -0.00010 -0.00007 -3.13197 D24 3.11839 0.00000 -0.00003 0.00009 0.00006 3.11846 D25 -0.02592 0.00000 -0.00003 0.00008 0.00006 -0.02586 D26 0.00277 0.00000 -0.00000 0.00002 0.00002 0.00279 D27 -3.14154 0.00000 -0.00000 0.00001 0.00001 -3.14153 D28 -0.01279 0.00000 0.00000 0.00001 0.00001 -0.01278 D29 3.13314 0.00000 -0.00001 0.00003 0.00002 3.13316 D30 3.12765 0.00000 -0.00002 0.00007 0.00005 3.12770 D31 -0.00961 0.00000 -0.00003 0.00009 0.00006 -0.00954 D32 0.00573 0.00000 -0.00001 0.00003 0.00002 0.00574 D33 -3.13468 0.00000 -0.00001 0.00003 0.00002 -3.13466 D34 -3.14022 0.00000 -0.00000 0.00001 0.00001 -3.14021 D35 0.00256 0.00000 -0.00001 0.00001 0.00000 0.00256 D36 0.00554 -0.00000 0.00001 -0.00004 -0.00003 0.00551 D37 -3.13773 -0.00000 0.00001 -0.00004 -0.00003 -3.13776 D38 -3.13724 -0.00000 0.00002 -0.00004 -0.00003 -3.13727 D39 0.00267 -0.00000 0.00002 -0.00004 -0.00003 0.00265 D40 -0.00979 0.00000 -0.00001 0.00001 0.00001 -0.00978 D41 3.13457 0.00000 -0.00001 0.00002 0.00002 3.13459 D42 3.13348 0.00000 -0.00001 0.00001 0.00001 3.13349 D43 -0.00535 0.00000 -0.00001 0.00002 0.00002 -0.00533 D44 3.13592 -0.00000 -0.00000 -0.00005 -0.00005 3.13587 D45 -0.00868 -0.00000 0.00001 -0.00007 -0.00006 -0.00874 D46 -0.00778 0.00000 -0.00001 0.00004 0.00004 -0.00775 D47 3.13080 0.00000 0.00000 0.00002 0.00003 3.13083 D48 -3.14135 -0.00000 0.00000 0.00004 0.00004 -3.14131 D49 0.00594 0.00000 -0.00001 0.00004 0.00004 0.00598 D50 0.00237 -0.00000 0.00001 -0.00005 -0.00004 0.00233 D51 -3.13352 -0.00000 0.00000 -0.00005 -0.00005 -3.13357 D52 0.00732 0.00000 -0.00000 0.00000 -0.00000 0.00732 D53 3.13983 -0.00000 0.00000 -0.00002 -0.00002 3.13981 D54 -3.13126 0.00000 -0.00002 0.00002 0.00001 -3.13126 D55 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00124 D56 -0.00137 -0.00000 0.00001 -0.00004 -0.00003 -0.00140 D57 3.13553 -0.00000 0.00000 -0.00002 -0.00002 3.13552 D58 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D59 0.00305 0.00000 -0.00000 0.00001 0.00000 0.00305 D60 -0.00400 0.00000 -0.00001 0.00003 0.00003 -0.00398 D61 3.13964 0.00000 -0.00000 0.00001 0.00001 3.13966 D62 -3.14090 0.00000 0.00000 0.00001 0.00001 -3.14089 D63 0.00274 -0.00000 0.00001 -0.00001 0.00000 0.00274 D64 0.00350 0.00000 -0.00001 0.00001 0.00001 0.00350 D65 3.13937 -0.00000 0.00001 0.00001 0.00002 3.13938 D66 -3.14015 0.00000 -0.00001 0.00003 0.00002 -3.14013 D67 -0.00428 0.00000 0.00000 0.00003 0.00003 -0.00425 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001957 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.573511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017008 0.047536 0.009525 2 6 0 0.002284 -0.170711 1.541370 3 6 0 1.311668 -0.093898 2.254135 4 6 0 2.540311 -0.079566 1.583156 5 6 0 3.730642 -0.049643 2.300025 6 6 0 3.708029 -0.018339 3.691407 7 6 0 2.489499 -0.023899 4.368641 8 6 0 1.301159 -0.067245 3.654999 9 1 0 0.349581 -0.078493 4.170237 10 1 0 2.469562 0.004011 5.451273 11 1 0 4.637282 0.011448 4.247684 12 1 0 4.676311 -0.046675 1.772080 13 1 0 2.575311 -0.090557 0.502941 14 8 0 -1.026158 -0.418697 2.141534 15 6 0 -1.387594 -0.134523 -0.600870 16 6 0 -1.708687 -1.328881 -1.244852 17 6 0 -2.969023 -1.515886 -1.806736 18 6 0 -3.919094 -0.502085 -1.736142 19 6 0 -3.602996 0.696903 -1.100263 20 6 0 -2.346021 0.878647 -0.534469 21 1 0 -2.103565 1.812772 -0.042935 22 1 0 -4.338499 1.490731 -1.043849 23 1 0 -4.898785 -0.642243 -2.177241 24 1 0 -3.203972 -2.448632 -2.305569 25 1 0 -0.968545 -2.119154 -1.311288 26 8 0 0.521814 1.356430 -0.202822 27 1 0 0.591268 1.501123 -1.155170 28 1 0 0.651947 -0.707809 -0.421970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547434 0.000000 3 C 2.612213 1.492789 0.000000 4 C 3.005387 2.540006 1.399993 0.000000 5 C 4.393258 3.806687 2.419814 1.389851 0.000000 6 C 5.237985 4.287006 2.795355 2.410816 1.391918 7 C 5.028874 3.768455 2.421430 2.786505 2.412524 8 C 3.878172 2.482984 1.401157 2.414162 2.781843 9 H 4.178731 2.653312 2.144131 3.390027 3.863948 10 H 5.983105 4.626590 3.401765 3.869667 3.394638 11 H 6.294895 5.370337 3.878794 3.391943 2.149210 12 H 5.014251 4.681361 3.399328 2.144591 1.083062 13 H 2.642470 2.775829 2.159510 1.080838 2.136814 14 O 2.404417 1.216301 2.362965 3.625810 4.773727 15 C 1.511368 2.553871 3.929213 4.494599 5.883768 16 C 2.515902 3.468690 4.784415 5.254750 6.617318 17 C 3.802299 4.674181 6.069351 6.626246 7.993801 18 C 4.309955 5.121435 6.591646 7.274625 8.661051 19 C 3.809542 4.552913 6.002605 6.748618 8.117975 20 C 2.531991 3.305268 4.701153 5.410984 6.769188 21 H 2.733593 3.298307 4.536048 5.271688 6.557135 22 H 4.676291 5.318472 6.731429 7.528945 8.869345 23 H 5.393467 6.170161 7.649019 8.354480 9.739820 24 H 4.663395 5.501630 6.835691 7.330173 8.663458 25 H 2.710076 3.588397 4.691830 4.984956 6.277484 26 O 1.431301 2.375768 2.960398 3.053871 4.305561 27 H 1.959447 3.226958 3.832288 3.714267 4.919239 28 H 1.097377 2.136642 2.823766 2.825091 4.161826 6 7 8 9 10 6 C 0.000000 7 C 1.394092 0.000000 8 C 2.407642 1.386837 0.000000 9 H 3.392943 2.149789 1.082172 0.000000 10 H 2.152075 1.083175 2.144025 2.478342 0.000000 11 H 1.083440 2.151476 3.389274 4.289343 2.479454 12 H 2.149928 3.394819 3.864900 4.946995 4.290544 13 H 3.384462 3.867227 3.399923 4.289881 4.950366 14 O 4.997491 4.180397 2.798303 2.474679 4.832507 15 C 6.663520 6.303977 5.034514 5.077832 7.178111 16 C 7.444795 7.130151 5.887226 5.926477 8.004527 17 C 8.778111 8.375963 7.082624 6.985945 9.196031 18 C 9.373649 8.863809 7.516950 7.299749 9.629642 19 C 8.770561 8.218696 6.873658 6.633421 8.959837 20 C 7.437347 6.945310 5.634561 5.506056 7.732007 21 H 7.146531 6.628092 5.366687 5.229305 7.373699 22 H 9.457619 8.843682 7.504146 7.185211 9.526104 23 H 10.435877 9.890281 8.531410 8.255522 10.625649 24 H 9.468146 9.101649 7.841911 7.757665 9.918319 25 H 7.163150 6.972070 5.833171 5.995738 7.877858 26 O 5.216030 5.164820 4.185333 4.605683 6.131195 27 H 5.959217 6.036677 5.108958 5.559997 7.029540 28 H 5.170578 5.176320 4.177736 4.644979 6.189136 11 12 13 14 15 11 H 0.000000 12 H 2.476593 0.000000 13 H 4.276123 2.454963 0.000000 14 O 6.057676 5.726522 3.970295 0.000000 15 C 7.734914 6.512261 4.113993 2.780678 0.000000 16 C 8.499161 7.177334 4.789662 3.572378 1.394383 17 C 9.840966 8.568408 6.172989 4.535127 2.421403 18 C 10.453777 9.294945 6.881871 4.838636 2.798650 19 C 9.847464 8.794895 6.431316 4.288811 2.418402 20 C 8.508086 7.449129 5.122019 3.253633 1.396247 21 H 8.191043 7.260753 5.080603 3.303356 2.148457 22 H 10.523936 9.568692 7.259049 4.976362 3.397871 23 H 11.517098 10.374695 7.959261 5.805087 3.882163 24 H 10.511059 9.192142 6.844585 5.351657 3.400048 25 H 8.177219 6.757716 4.468282 3.849266 2.149199 26 O 6.209110 4.809240 2.609353 3.323145 2.455039 27 H 6.912321 5.258521 3.036314 4.143674 2.626497 28 H 6.181091 4.631032 2.221663 3.077528 2.126121 16 17 18 19 20 16 C 0.000000 17 C 1.392527 0.000000 18 C 2.410572 1.391190 0.000000 19 C 2.777249 2.407791 1.393497 0.000000 20 C 2.404999 2.782190 2.413504 1.390374 0.000000 21 H 3.386815 3.865226 3.394357 2.147416 1.083042 22 H 3.860897 3.390753 2.150927 1.083656 2.145713 23 H 3.393751 2.150467 1.083516 2.152270 3.395352 24 H 2.148218 1.083537 2.150510 3.392105 3.865703 25 H 1.084784 2.147397 3.391335 3.862000 3.389351 26 O 3.643055 4.796735 5.052407 4.272520 2.926216 27 H 3.647844 4.711959 4.969280 4.271023 3.066010 28 H 2.575938 3.960049 4.760650 4.531869 3.393717 21 22 23 24 25 21 H 0.000000 22 H 2.469913 0.000000 23 H 4.289011 2.479531 0.000000 24 H 4.948734 4.289250 2.480302 0.000000 25 H 4.284511 4.945643 4.286949 2.468661 0.000000 26 O 2.669537 4.934370 6.105400 5.725514 3.940755 27 H 2.931948 4.931035 5.981583 5.597127 3.945098 28 H 3.753645 5.488613 5.822019 4.631039 2.325677 26 27 28 26 O 0.000000 27 H 0.965778 0.000000 28 H 2.079914 2.328228 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480469 -0.722416 -0.078274 2 6 0 0.475227 0.484468 0.078665 3 6 0 1.946277 0.230680 0.083489 4 6 0 2.493765 -1.052569 0.199714 5 6 0 3.872141 -1.225933 0.241042 6 6 0 4.718167 -0.124257 0.151678 7 6 0 4.182841 1.156935 0.027317 8 6 0 2.807475 1.332727 -0.000609 9 1 0 2.380695 2.323137 -0.090299 10 1 0 4.839443 2.015290 -0.045950 11 1 0 5.792402 -0.262768 0.177678 12 1 0 4.286075 -2.221970 0.338992 13 1 0 1.851159 -1.919721 0.257306 14 8 0 0.031145 1.608590 0.214780 15 6 0 -1.940341 -0.341910 0.012400 16 6 0 -2.640129 -0.548807 1.200590 17 6 0 -3.983738 -0.197729 1.303499 18 6 0 -4.642911 0.357355 0.211353 19 6 0 -3.951870 0.560588 -0.981540 20 6 0 -2.608688 0.215083 -1.079652 21 1 0 -2.075694 0.372731 -2.009192 22 1 0 -4.460712 0.990937 -1.836051 23 1 0 -5.689804 0.626425 0.286339 24 1 0 -4.515317 -0.365832 2.232593 25 1 0 -2.133719 -0.990164 2.052358 26 8 0 -0.136167 -1.330211 -1.327539 27 1 0 -0.666128 -2.131418 -1.427228 28 1 0 -0.254697 -1.408972 0.747501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6780745 0.2519356 0.2430075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6607634965 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.13D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000407 -0.000014 -0.000008 Ang= 0.05 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= 14891952. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 2207 358. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 9.23D-15 for 2218 2207. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369054354 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000014712 0.000023204 -0.000005058 2 6 0.000006905 -0.000001593 -0.000001732 3 6 -0.000006388 -0.000002714 0.000000299 4 6 -0.000004262 0.000001609 -0.000000203 5 6 0.000002761 -0.000002471 -0.000000910 6 6 0.000004300 -0.000003484 0.000001276 7 6 -0.000001922 -0.000003215 0.000002405 8 6 -0.000000597 -0.000003730 -0.000006594 9 1 -0.000001240 -0.000003690 0.000003585 10 1 -0.000000381 -0.000006073 0.000002285 11 1 0.000001340 -0.000002905 0.000001987 12 1 0.000001430 -0.000000590 -0.000001144 13 1 0.000002678 -0.000001901 -0.000001569 14 8 -0.000005364 -0.000001051 0.000004083 15 6 -0.000005669 0.000002203 0.000002038 16 6 0.000003510 0.000002584 0.000002484 17 6 -0.000004069 0.000002317 -0.000002775 18 6 -0.000001075 -0.000000652 -0.000002985 19 6 0.000000174 0.000004949 0.000002497 20 6 0.000003792 0.000000461 -0.000000004 21 1 -0.000001073 0.000003511 0.000003007 22 1 -0.000001242 0.000003491 0.000001491 23 1 -0.000001965 0.000003791 -0.000001332 24 1 0.000000362 0.000001189 -0.000003213 25 1 0.000001145 0.000000107 -0.000003484 26 8 -0.000009133 -0.000017696 0.000009155 27 1 0.000001049 0.000004830 -0.000001401 28 1 0.000000218 -0.000002484 -0.000004189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023204 RMS 0.000004807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018409 RMS 0.000002563 Search for a local minimum. Step number 18 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 7.98D-08 DEPred=-1.57D-08 R=-5.07D+00 Trust test=-5.07D+00 RLast= 2.01D-03 DXMaxT set to 3.20D-01 ITU= -1 0 0 0 1 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00208 0.00258 0.00692 0.01548 Eigenvalues --- 0.01748 0.01986 0.02075 0.02099 0.02118 Eigenvalues --- 0.02122 0.02128 0.02132 0.02133 0.02137 Eigenvalues --- 0.02147 0.02148 0.02150 0.02151 0.02167 Eigenvalues --- 0.02172 0.02229 0.03851 0.05290 0.06381 Eigenvalues --- 0.08432 0.15059 0.15790 0.15985 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16040 0.16375 0.18230 0.19418 0.21995 Eigenvalues --- 0.22003 0.22021 0.22073 0.23321 0.23500 Eigenvalues --- 0.24370 0.24873 0.26394 0.29447 0.30730 Eigenvalues --- 0.32153 0.33268 0.34466 0.35060 0.35173 Eigenvalues --- 0.35183 0.35188 0.35197 0.35207 0.35288 Eigenvalues --- 0.35399 0.35771 0.36351 0.38564 0.41817 Eigenvalues --- 0.41871 0.41918 0.42328 0.45022 0.45409 Eigenvalues --- 0.45690 0.45947 0.46255 0.46322 0.46766 Eigenvalues --- 0.51240 0.55755 0.97697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.01277006D-09. 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: 1.81262 -0.67584 -0.23896 0.10219 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054378 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92423 0.00000 0.00000 0.00003 0.00003 2.92425 R2 2.85607 0.00001 0.00003 0.00000 0.00004 2.85611 R3 2.70477 -0.00002 -0.00012 0.00002 -0.00009 2.70467 R4 2.07374 0.00000 0.00001 -0.00000 0.00001 2.07375 R5 2.82096 -0.00000 -0.00001 -0.00000 -0.00001 2.82095 R6 2.29848 0.00001 0.00000 0.00000 0.00001 2.29848 R7 2.64560 0.00000 0.00001 -0.00001 0.00001 2.64561 R8 2.64780 0.00000 -0.00001 0.00001 -0.00000 2.64780 R9 2.62644 0.00001 0.00001 -0.00000 0.00001 2.62645 R10 2.04249 0.00000 -0.00000 0.00001 0.00001 2.04249 R11 2.63034 0.00000 0.00000 0.00000 0.00001 2.63035 R12 2.04669 0.00000 0.00000 0.00000 0.00000 2.04670 R13 2.63445 0.00000 0.00001 -0.00000 0.00001 2.63446 R14 2.04740 0.00000 0.00000 0.00000 0.00000 2.04741 R15 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62075 R16 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R17 2.04501 0.00000 0.00000 0.00000 0.00001 2.04502 R18 2.63500 0.00000 0.00001 0.00000 0.00001 2.63501 R19 2.63852 0.00000 -0.00002 0.00000 -0.00002 2.63851 R20 2.63149 0.00001 0.00001 -0.00000 0.00000 2.63150 R21 2.04994 0.00000 0.00000 0.00000 0.00001 2.04995 R22 2.62897 0.00000 0.00001 0.00000 0.00001 2.62898 R23 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R24 2.63333 0.00001 0.00001 -0.00000 0.00000 2.63333 R25 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R26 2.62743 0.00000 0.00001 0.00000 0.00002 2.62744 R27 2.04781 0.00000 0.00000 0.00000 0.00000 2.04782 R28 2.04665 0.00000 0.00001 -0.00000 0.00001 2.04666 R29 1.82506 0.00000 -0.00001 0.00001 0.00000 1.82506 A1 1.97590 -0.00000 -0.00010 0.00002 -0.00008 1.97583 A2 1.84538 -0.00000 -0.00002 -0.00001 -0.00003 1.84535 A3 1.85935 0.00000 0.00002 0.00001 0.00004 1.85939 A4 1.97320 0.00000 0.00005 -0.00000 0.00005 1.97325 A5 1.88714 -0.00000 -0.00003 0.00001 -0.00002 1.88712 A6 1.91945 0.00000 0.00007 -0.00003 0.00004 1.91949 A7 2.06728 0.00001 0.00007 -0.00004 0.00003 2.06731 A8 2.10212 -0.00000 -0.00005 0.00004 -0.00002 2.10211 A9 2.11362 -0.00000 -0.00001 0.00000 -0.00001 2.11361 A10 2.14298 0.00000 0.00001 -0.00000 0.00001 2.14300 A11 2.06210 -0.00000 0.00001 -0.00001 -0.00000 2.06210 A12 2.07780 -0.00000 -0.00002 0.00001 -0.00001 2.07779 A13 2.09976 0.00000 0.00001 -0.00001 0.00001 2.09977 A14 2.10286 0.00000 0.00003 -0.00001 0.00002 2.10288 A15 2.08057 -0.00000 -0.00005 0.00002 -0.00003 2.08054 A16 2.09689 0.00000 -0.00000 0.00000 0.00000 2.09689 A17 2.09028 -0.00000 0.00001 -0.00001 -0.00000 2.09028 A18 2.09600 0.00000 -0.00001 0.00001 0.00000 2.09600 A19 2.09406 -0.00000 -0.00001 0.00000 -0.00001 2.09405 A20 2.09431 0.00000 0.00001 -0.00000 0.00001 2.09432 A21 2.09482 0.00000 -0.00000 -0.00000 -0.00000 2.09481 A22 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A23 2.09616 0.00000 -0.00001 0.00001 0.00000 2.09616 A24 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A25 2.10440 0.00000 0.00002 -0.00001 0.00001 2.10442 A26 2.07420 0.00000 0.00003 -0.00001 0.00002 2.07422 A27 2.10457 -0.00000 -0.00005 0.00002 -0.00003 2.10455 A28 2.09270 -0.00000 -0.00004 0.00001 -0.00002 2.09267 A29 2.11282 0.00000 0.00003 -0.00001 0.00002 2.11285 A30 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A31 2.10574 0.00000 0.00000 -0.00000 0.00000 2.10574 A32 2.08883 0.00000 0.00001 0.00000 0.00001 2.08883 A33 2.08861 -0.00000 -0.00001 0.00000 -0.00001 2.08860 A34 2.09411 -0.00000 -0.00000 0.00000 0.00000 2.09411 A35 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A36 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A37 2.08892 -0.00000 -0.00001 0.00000 -0.00001 2.08892 A38 2.09735 0.00000 0.00000 0.00000 0.00001 2.09736 A39 2.09690 -0.00000 0.00000 -0.00000 0.00000 2.09690 A40 2.09814 0.00000 0.00000 -0.00000 0.00000 2.09814 A41 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A42 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A43 2.10176 -0.00000 -0.00000 -0.00000 -0.00000 2.10176 A44 2.08723 0.00000 0.00003 -0.00002 0.00001 2.08724 A45 2.09418 -0.00000 -0.00003 0.00002 -0.00001 2.09417 A46 1.88639 0.00000 0.00005 0.00000 0.00005 1.88644 D1 3.08360 -0.00000 -0.00045 0.00019 -0.00026 3.08334 D2 -0.03893 -0.00000 -0.00043 0.00010 -0.00033 -0.03926 D3 -1.03017 0.00000 -0.00046 0.00019 -0.00027 -1.03044 D4 2.13049 -0.00000 -0.00044 0.00010 -0.00033 2.13016 D5 1.01171 0.00000 -0.00038 0.00016 -0.00021 1.01150 D6 -2.11081 0.00000 -0.00035 0.00007 -0.00028 -2.11109 D7 -1.75097 0.00000 0.00067 0.00010 0.00077 -1.75021 D8 1.39268 0.00000 0.00059 0.00012 0.00071 1.39340 D9 2.43417 0.00000 0.00072 0.00010 0.00082 2.43499 D10 -0.70536 0.00000 0.00065 0.00012 0.00077 -0.70459 D11 0.30477 0.00000 0.00062 0.00013 0.00075 0.30552 D12 -2.83476 0.00000 0.00054 0.00016 0.00070 -2.83406 D13 3.06382 0.00000 0.00019 -0.00017 0.00003 3.06385 D14 -1.04825 -0.00000 0.00009 -0.00015 -0.00006 -1.04831 D15 1.06292 -0.00000 0.00014 -0.00016 -0.00002 1.06290 D16 -0.21066 -0.00000 0.00009 0.00011 0.00020 -0.21046 D17 2.95789 -0.00000 0.00001 0.00014 0.00015 2.95804 D18 2.91174 0.00000 0.00007 0.00020 0.00027 2.91201 D19 -0.20289 0.00000 -0.00001 0.00023 0.00022 -0.20268 D20 -3.10591 -0.00000 -0.00011 0.00003 -0.00008 -3.10599 D21 0.03681 -0.00000 -0.00016 0.00006 -0.00010 0.03671 D22 0.00849 -0.00000 -0.00003 0.00001 -0.00003 0.00847 D23 -3.13197 -0.00000 -0.00008 0.00003 -0.00005 -3.13202 D24 3.11846 0.00000 0.00009 -0.00003 0.00006 3.11851 D25 -0.02586 0.00000 0.00009 -0.00003 0.00006 -0.02580 D26 0.00279 0.00000 0.00001 -0.00001 0.00001 0.00280 D27 -3.14153 0.00000 0.00001 -0.00000 0.00001 -3.14152 D28 -0.01278 0.00000 0.00002 0.00000 0.00002 -0.01276 D29 3.13316 0.00000 0.00003 -0.00001 0.00003 3.13319 D30 3.12770 0.00000 0.00007 -0.00002 0.00004 3.12774 D31 -0.00954 0.00000 0.00008 -0.00003 0.00005 -0.00949 D32 0.00574 0.00000 0.00002 -0.00001 0.00001 0.00575 D33 -3.13466 0.00000 0.00002 -0.00001 0.00001 -3.13465 D34 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D35 0.00256 0.00000 0.00001 -0.00000 0.00000 0.00257 D36 0.00551 -0.00000 -0.00004 0.00001 -0.00003 0.00548 D37 -3.13776 -0.00000 -0.00004 0.00001 -0.00003 -3.13779 D38 -3.13727 -0.00000 -0.00004 0.00001 -0.00003 -3.13730 D39 0.00265 -0.00000 -0.00004 0.00001 -0.00003 0.00261 D40 -0.00978 0.00000 0.00002 -0.00000 0.00002 -0.00976 D41 3.13459 0.00000 0.00002 -0.00000 0.00002 3.13461 D42 3.13349 0.00000 0.00002 0.00000 0.00002 3.13352 D43 -0.00533 0.00000 0.00002 -0.00000 0.00002 -0.00531 D44 3.13587 -0.00000 -0.00004 -0.00001 -0.00005 3.13583 D45 -0.00874 -0.00000 -0.00006 0.00001 -0.00005 -0.00879 D46 -0.00775 -0.00000 0.00004 -0.00003 0.00001 -0.00774 D47 3.13083 -0.00000 0.00001 -0.00001 0.00001 3.13083 D48 -3.14131 -0.00000 0.00003 0.00001 0.00004 -3.14127 D49 0.00598 -0.00000 0.00004 -0.00001 0.00003 0.00600 D50 0.00233 -0.00000 -0.00005 0.00003 -0.00002 0.00232 D51 -3.13357 -0.00000 -0.00004 0.00001 -0.00003 -3.13359 D52 0.00732 0.00000 0.00000 0.00001 0.00001 0.00733 D53 3.13981 0.00000 -0.00002 0.00002 -0.00000 3.13981 D54 -3.13126 0.00000 0.00003 -0.00001 0.00001 -3.13124 D55 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D56 -0.00140 -0.00000 -0.00003 0.00002 -0.00002 -0.00141 D57 3.13552 -0.00000 -0.00002 0.00000 -0.00002 3.13550 D58 -3.13386 -0.00000 -0.00001 0.00000 -0.00001 -3.13387 D59 0.00305 -0.00000 0.00001 -0.00001 -0.00001 0.00305 D60 -0.00398 0.00000 0.00003 -0.00002 0.00001 -0.00397 D61 3.13966 -0.00000 0.00001 -0.00001 0.00000 3.13966 D62 -3.14089 0.00000 0.00001 -0.00000 0.00001 -3.14088 D63 0.00274 -0.00000 -0.00001 0.00001 -0.00000 0.00274 D64 0.00350 0.00000 0.00001 -0.00001 0.00001 0.00351 D65 3.13938 0.00000 0.00001 0.00001 0.00002 3.13940 D66 -3.14013 0.00000 0.00003 -0.00001 0.00002 -3.14011 D67 -0.00425 0.00000 0.00002 0.00001 0.00003 -0.00422 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-5.508966D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016981 0.047950 0.009443 2 6 0 0.002312 -0.170541 1.541266 3 6 0 1.311685 -0.093934 2.254062 4 6 0 2.540344 -0.079339 1.583110 5 6 0 3.730669 -0.049529 2.300007 6 6 0 3.708037 -0.018626 3.691401 7 6 0 2.489490 -0.024483 4.368612 8 6 0 1.301164 -0.067692 3.654934 9 1 0 0.349588 -0.079148 4.170178 10 1 0 2.469529 0.003085 5.451254 11 1 0 4.637277 0.011083 4.247708 12 1 0 4.676344 -0.046330 1.772072 13 1 0 2.575388 -0.090058 0.502891 14 8 0 -1.026165 -0.418488 2.141396 15 6 0 -1.387577 -0.134301 -0.600919 16 6 0 -1.708738 -1.328995 -1.244254 17 6 0 -2.969080 -1.516227 -1.806054 18 6 0 -3.919088 -0.502320 -1.736037 19 6 0 -3.602918 0.696990 -1.100800 20 6 0 -2.345935 0.878960 -0.535076 21 1 0 -2.103443 1.813335 -0.044030 22 1 0 -4.338367 1.490903 -1.044836 23 1 0 -4.898780 -0.642646 -2.177086 24 1 0 -3.204077 -2.449236 -2.304379 25 1 0 -0.968648 -2.119357 -1.310252 26 8 0 0.521571 1.356944 -0.202634 27 1 0 0.591031 1.501885 -1.154946 28 1 0 0.652088 -0.707220 -0.422200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547447 0.000000 3 C 2.612240 1.492784 0.000000 4 C 3.005419 2.540015 1.399997 0.000000 5 C 4.393297 3.806701 2.419827 1.389857 0.000000 6 C 5.238035 4.287022 2.795375 2.410827 1.391922 7 C 5.028916 3.768457 2.421439 2.786505 2.412525 8 C 3.878206 2.482979 1.401157 2.414157 2.781843 9 H 4.178784 2.653324 2.144143 3.390033 3.863951 10 H 5.983147 4.626587 3.401772 3.869670 3.394643 11 H 6.294948 5.370356 3.878817 3.391959 2.149222 12 H 5.014285 4.681376 3.399340 2.144597 1.083064 13 H 2.642520 2.775864 2.159528 1.080841 2.136807 14 O 2.404421 1.216305 2.362959 3.625837 4.773757 15 C 1.511387 2.553833 3.929194 4.494615 5.883791 16 C 2.515905 3.468260 4.783989 5.254553 6.617097 17 C 3.802310 4.673819 6.068970 6.626072 7.993595 18 C 4.309981 5.121345 6.591560 7.274608 8.661031 19 C 3.809572 4.553110 6.002831 6.748758 8.118145 20 C 2.532016 3.305588 4.701489 5.411171 6.769409 21 H 2.733637 3.298960 4.536739 5.272055 6.557563 22 H 4.676323 5.318817 6.731829 7.529172 8.869625 23 H 5.393495 6.170067 7.648923 8.354457 9.739791 24 H 4.663399 5.501124 6.835126 7.329895 8.663121 25 H 2.710071 3.587730 4.691119 4.984601 6.277080 26 O 1.431251 2.375716 2.960520 3.054052 4.305773 27 H 1.959441 3.226943 3.832404 3.714437 4.919442 28 H 1.097384 2.136688 2.823751 2.825069 4.161806 6 7 8 9 10 6 C 0.000000 7 C 1.394097 0.000000 8 C 2.407650 1.386839 0.000000 9 H 3.392944 2.149777 1.082176 0.000000 10 H 2.152082 1.083177 2.144028 2.478320 0.000000 11 H 1.083442 2.151482 3.389283 4.289339 2.479460 12 H 2.149933 3.394824 3.864902 4.947000 4.290555 13 H 3.384464 3.867231 3.399929 4.289906 4.950372 14 O 4.997507 4.180378 2.798270 2.474632 4.832469 15 C 6.663534 6.303962 5.034486 5.077810 7.178088 16 C 7.444409 7.129595 5.886632 5.925782 8.003886 17 C 8.777740 8.375426 7.082063 6.985277 9.195395 18 C 9.373585 8.863686 7.516814 7.299592 9.629487 19 C 8.770825 8.219028 6.873992 6.633845 8.960219 20 C 7.437698 6.945768 5.635039 5.506653 7.732529 21 H 7.147226 6.629028 5.367676 5.230526 7.374770 22 H 9.458078 8.844288 7.504756 7.185983 9.526817 23 H 10.435796 9.890137 8.531256 8.255341 10.625465 24 H 9.467554 9.100820 7.841068 7.756658 9.917335 25 H 7.162471 6.971134 5.832190 5.994607 7.876788 26 O 5.216250 5.165010 4.185472 4.605802 6.131388 27 H 5.959427 6.036856 5.109090 5.560117 7.029726 28 H 5.170562 5.176298 4.177717 4.644988 6.189111 11 12 13 14 15 11 H 0.000000 12 H 2.476610 0.000000 13 H 4.276129 2.454944 0.000000 14 O 6.057695 5.726563 3.970359 0.000000 15 C 7.734933 6.512293 4.114054 2.780589 0.000000 16 C 8.498787 7.177237 4.789699 3.571772 1.394388 17 C 9.840598 8.568319 6.173030 4.534568 2.421408 18 C 10.453716 9.294957 6.881931 4.838442 2.798657 19 C 9.847732 8.795005 6.431386 4.289030 2.418401 20 C 8.508436 7.449262 5.122088 3.254023 1.396239 21 H 8.191730 7.260999 5.080697 3.304187 2.148460 22 H 10.524404 9.568860 7.259126 4.976799 3.397870 23 H 11.517019 10.374702 7.959322 5.804884 3.882172 24 H 10.510464 9.191978 6.844611 5.350902 3.400054 25 H 8.176558 6.757522 4.468303 3.848395 2.149210 26 O 6.209341 4.809447 2.609548 3.322969 2.455054 27 H 6.912545 5.258726 3.036508 4.143553 2.626583 28 H 6.181080 4.631010 2.221658 3.077650 2.126125 16 17 18 19 20 16 C 0.000000 17 C 1.392528 0.000000 18 C 2.410578 1.391196 0.000000 19 C 2.777249 2.407793 1.393497 0.000000 20 C 2.404999 2.782196 2.413515 1.390383 0.000000 21 H 3.386823 3.865235 3.394365 2.147420 1.083044 22 H 3.860899 3.390757 2.150929 1.083658 2.145721 23 H 3.393761 2.150477 1.083518 2.152272 3.395364 24 H 2.148218 1.083539 2.150519 3.392111 3.865712 25 H 1.084787 2.147397 3.391342 3.862003 3.389355 26 O 3.643284 4.796948 5.052489 4.272430 2.926017 27 H 3.648397 4.712465 4.969475 4.270831 3.065622 28 H 2.576019 3.960100 4.760651 4.531819 3.393648 21 22 23 24 25 21 H 0.000000 22 H 2.469911 0.000000 23 H 4.289018 2.479533 0.000000 24 H 4.948746 4.289261 2.480320 0.000000 25 H 4.284524 4.945648 4.286959 2.468654 0.000000 26 O 2.669110 4.934192 6.105492 5.725801 3.941096 27 H 2.931096 4.930640 5.981790 5.597803 3.945899 28 H 3.753554 5.488539 5.822021 4.631114 2.325844 26 27 28 26 O 0.000000 27 H 0.965780 0.000000 28 H 2.079908 2.328260 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480466 -0.722612 -0.077927 2 6 0 0.475195 0.484444 0.078031 3 6 0 1.946252 0.230731 0.083251 4 6 0 2.493804 -1.052406 0.200460 5 6 0 3.872192 -1.225673 0.242017 6 6 0 4.718174 -0.124018 0.151933 7 6 0 4.182783 1.157060 0.026625 8 6 0 2.807408 1.332756 -0.001558 9 1 0 2.380606 2.323091 -0.092000 10 1 0 4.839343 2.015405 -0.047176 11 1 0 5.792418 -0.262448 0.178105 12 1 0 4.286165 -2.221622 0.340705 13 1 0 1.851256 -1.919563 0.258664 14 8 0 0.031055 1.608684 0.213013 15 6 0 -1.940336 -0.341992 0.012615 16 6 0 -2.639742 -0.547149 1.201337 17 6 0 -3.983313 -0.195901 1.304172 18 6 0 -4.642841 0.357595 0.211428 19 6 0 -3.952176 0.559088 -0.981979 20 6 0 -2.609019 0.213428 -1.080022 21 1 0 -2.076327 0.369742 -2.009962 22 1 0 -4.461289 0.988194 -1.836956 23 1 0 -5.689711 0.626778 0.286353 24 1 0 -4.514589 -0.362648 2.233688 25 1 0 -2.133066 -0.987276 2.053587 26 8 0 -0.136241 -1.331265 -1.326739 27 1 0 -0.666157 -2.132573 -1.425866 28 1 0 -0.254648 -1.408551 0.748357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6779875 0.2519342 0.2430140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6604876291 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.14D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000487 -0.000015 -0.000007 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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 6.35D-15 for 2205 358. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 2216 2205. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369054245 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 0.000002701 0.000002533 -0.000001932 2 6 0.000000137 -0.000003104 0.000002273 3 6 -0.000000793 -0.000001328 -0.000001564 4 6 -0.000000958 0.000000052 0.000000524 5 6 0.000000258 -0.000001800 0.000000131 6 6 0.000000289 -0.000003366 0.000000198 7 6 0.000000391 -0.000003679 0.000000121 8 6 -0.000000381 -0.000003422 0.000000017 9 1 -0.000000265 -0.000003577 0.000000247 10 1 -0.000000304 -0.000005326 0.000000555 11 1 0.000000230 -0.000003671 0.000000402 12 1 0.000000134 -0.000001057 -0.000000523 13 1 0.000000225 0.000000118 -0.000000935 14 8 0.000000447 -0.000000477 -0.000000311 15 6 -0.000001052 0.000000138 0.000000461 16 6 0.000000595 0.000002814 -0.000000513 17 6 -0.000001283 0.000003090 -0.000001757 18 6 0.000000184 0.000001723 -0.000001019 19 6 0.000000464 0.000002263 0.000001366 20 6 -0.000000818 0.000002790 0.000000994 21 1 0.000000286 0.000001025 0.000002171 22 1 -0.000000320 0.000002350 0.000001643 23 1 -0.000000476 0.000003657 -0.000000650 24 1 0.000000313 0.000002872 -0.000002587 25 1 0.000000131 0.000001837 -0.000002457 26 8 -0.000000518 -0.000000375 0.000004285 27 1 0.000000549 0.000002461 0.000000589 28 1 -0.000000167 0.000001459 -0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005326 RMS 0.000001776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001726 RMS 0.000000505 Search for a local minimum. Step number 19 out of a maximum of 152 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.10D-07 DEPred=-5.51D-09 R=-1.99D+01 Trust test=-1.99D+01 RLast= 2.04D-03 DXMaxT set to 1.60D-01 ITU= -1 -1 0 0 0 1 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00067 0.00164 0.00238 0.00662 0.01544 Eigenvalues --- 0.01722 0.01963 0.02074 0.02098 0.02118 Eigenvalues --- 0.02122 0.02127 0.02132 0.02133 0.02137 Eigenvalues --- 0.02147 0.02148 0.02150 0.02151 0.02167 Eigenvalues --- 0.02173 0.02228 0.03734 0.05297 0.06400 Eigenvalues --- 0.08431 0.14975 0.15785 0.15991 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16066 0.16291 0.18309 0.19316 0.21991 Eigenvalues --- 0.21998 0.22019 0.22071 0.23352 0.23503 Eigenvalues --- 0.24348 0.24891 0.26379 0.29505 0.30622 Eigenvalues --- 0.32313 0.33314 0.34765 0.35061 0.35174 Eigenvalues --- 0.35184 0.35188 0.35197 0.35206 0.35290 Eigenvalues --- 0.35401 0.35948 0.36308 0.38295 0.41791 Eigenvalues --- 0.41871 0.41920 0.42525 0.44896 0.45454 Eigenvalues --- 0.45701 0.45930 0.46255 0.46325 0.46766 Eigenvalues --- 0.51081 0.55017 0.97511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.73676597D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25475 -0.25475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016335 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92425 0.00000 0.00001 0.00000 0.00001 2.92426 R2 2.85611 0.00000 0.00001 0.00000 0.00001 2.85612 R3 2.70467 -0.00000 -0.00002 0.00000 -0.00002 2.70465 R4 2.07375 0.00000 0.00000 0.00000 0.00000 2.07376 R5 2.82095 -0.00000 -0.00000 -0.00000 -0.00001 2.82095 R6 2.29848 -0.00000 0.00000 -0.00000 0.00000 2.29848 R7 2.64561 -0.00000 0.00000 -0.00000 -0.00000 2.64561 R8 2.64780 0.00000 -0.00000 0.00000 0.00000 2.64780 R9 2.62645 0.00000 0.00000 -0.00000 0.00000 2.62645 R10 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R11 2.63035 0.00000 0.00000 0.00000 0.00000 2.63035 R12 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R13 2.63446 0.00000 0.00000 -0.00000 0.00000 2.63446 R14 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R15 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R16 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R17 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 R18 2.63501 0.00000 0.00000 -0.00000 0.00000 2.63501 R19 2.63851 0.00000 -0.00000 0.00000 -0.00000 2.63851 R20 2.63150 0.00000 0.00000 -0.00000 -0.00000 2.63150 R21 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R22 2.62898 0.00000 0.00000 0.00000 0.00000 2.62898 R23 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R24 2.63333 0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R26 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R27 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R28 2.04666 0.00000 0.00000 -0.00000 0.00000 2.04666 R29 1.82506 0.00000 0.00000 0.00000 0.00000 1.82506 A1 1.97583 -0.00000 -0.00002 -0.00001 -0.00003 1.97580 A2 1.84535 -0.00000 -0.00001 0.00000 -0.00000 1.84535 A3 1.85939 0.00000 0.00001 -0.00000 0.00001 1.85940 A4 1.97325 0.00000 0.00001 0.00000 0.00001 1.97326 A5 1.88712 -0.00000 -0.00001 0.00000 -0.00000 1.88711 A6 1.91949 -0.00000 0.00001 -0.00000 0.00001 1.91950 A7 2.06731 -0.00000 0.00001 -0.00000 0.00000 2.06731 A8 2.10211 0.00000 -0.00000 0.00000 -0.00000 2.10210 A9 2.11361 0.00000 -0.00000 0.00000 -0.00000 2.11361 A10 2.14300 0.00000 0.00000 0.00000 0.00000 2.14300 A11 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 A12 2.07779 0.00000 -0.00000 0.00000 -0.00000 2.07779 A13 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A14 2.10288 0.00000 0.00000 -0.00000 0.00000 2.10288 A15 2.08054 -0.00000 -0.00001 0.00000 -0.00000 2.08054 A16 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A17 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A18 2.09600 0.00000 0.00000 0.00000 0.00000 2.09601 A19 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A20 2.09432 0.00000 0.00000 -0.00000 0.00000 2.09432 A21 2.09481 -0.00000 -0.00000 -0.00000 -0.00000 2.09481 A22 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A23 2.09616 0.00000 0.00000 0.00000 0.00000 2.09617 A24 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A25 2.10442 -0.00000 0.00000 -0.00000 0.00000 2.10442 A26 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A27 2.10455 -0.00000 -0.00001 0.00000 -0.00000 2.10454 A28 2.09267 0.00000 -0.00001 0.00000 -0.00000 2.09267 A29 2.11285 -0.00000 0.00001 -0.00000 0.00000 2.11285 A30 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A31 2.10574 0.00000 0.00000 -0.00000 -0.00000 2.10574 A32 2.08883 0.00000 0.00000 0.00000 0.00000 2.08884 A33 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A34 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A35 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A36 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A37 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A38 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A39 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A40 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A41 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A42 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A43 2.10176 -0.00000 -0.00000 -0.00000 -0.00000 2.10176 A44 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A45 2.09417 0.00000 -0.00000 0.00001 0.00000 2.09418 A46 1.88644 0.00000 0.00001 -0.00000 0.00001 1.88645 D1 3.08334 0.00000 -0.00007 0.00017 0.00010 3.08344 D2 -0.03926 -0.00000 -0.00008 0.00015 0.00007 -0.03919 D3 -1.03044 0.00000 -0.00007 0.00017 0.00010 -1.03034 D4 2.13016 0.00000 -0.00008 0.00015 0.00007 2.13022 D5 1.01150 0.00000 -0.00005 0.00017 0.00011 1.01161 D6 -2.11109 -0.00000 -0.00007 0.00015 0.00008 -2.11101 D7 -1.75021 -0.00000 0.00020 0.00009 0.00028 -1.74993 D8 1.39340 -0.00000 0.00018 0.00009 0.00027 1.39366 D9 2.43499 0.00000 0.00021 0.00009 0.00030 2.43528 D10 -0.70459 0.00000 0.00020 0.00009 0.00028 -0.70431 D11 0.30552 0.00000 0.00019 0.00008 0.00028 0.30580 D12 -2.83406 0.00000 0.00018 0.00008 0.00026 -2.83380 D13 3.06385 0.00000 0.00001 -0.00008 -0.00007 3.06378 D14 -1.04831 -0.00000 -0.00001 -0.00009 -0.00010 -1.04841 D15 1.06290 -0.00000 -0.00001 -0.00008 -0.00009 1.06281 D16 -0.21046 -0.00000 0.00005 -0.00015 -0.00010 -0.21056 D17 2.95804 -0.00000 0.00004 -0.00015 -0.00011 2.95794 D18 2.91201 0.00000 0.00007 -0.00014 -0.00007 2.91194 D19 -0.20268 0.00000 0.00006 -0.00013 -0.00008 -0.20275 D20 -3.10599 -0.00000 -0.00002 0.00002 -0.00000 -3.10599 D21 0.03671 -0.00000 -0.00003 0.00001 -0.00002 0.03669 D22 0.00847 0.00000 -0.00001 0.00001 0.00000 0.00847 D23 -3.13202 0.00000 -0.00001 0.00000 -0.00001 -3.13203 D24 3.11851 0.00000 0.00001 -0.00000 0.00001 3.11852 D25 -0.02580 0.00000 0.00001 -0.00001 0.00000 -0.02580 D26 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D27 -3.14152 -0.00000 0.00000 -0.00001 -0.00001 -3.14152 D28 -0.01276 -0.00000 0.00001 -0.00001 -0.00001 -0.01277 D29 3.13319 -0.00000 0.00001 -0.00001 -0.00000 3.13319 D30 3.12774 0.00000 0.00001 -0.00001 0.00001 3.12775 D31 -0.00949 0.00000 0.00001 -0.00000 0.00001 -0.00949 D32 0.00575 0.00000 0.00000 0.00000 0.00001 0.00576 D33 -3.13465 0.00000 0.00000 0.00001 0.00001 -3.13465 D34 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D35 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D36 0.00548 0.00000 -0.00001 0.00001 0.00000 0.00548 D37 -3.13779 -0.00000 -0.00001 0.00001 -0.00000 -3.13779 D38 -3.13730 -0.00000 -0.00001 0.00001 -0.00000 -3.13730 D39 0.00261 -0.00000 -0.00001 0.00000 -0.00001 0.00261 D40 -0.00976 0.00000 0.00001 -0.00001 -0.00001 -0.00976 D41 3.13461 0.00000 0.00001 -0.00000 0.00000 3.13461 D42 3.13352 0.00000 0.00001 -0.00001 -0.00000 3.13351 D43 -0.00531 0.00000 0.00001 0.00000 0.00001 -0.00530 D44 3.13583 0.00000 -0.00001 -0.00000 -0.00001 3.13581 D45 -0.00879 0.00000 -0.00001 0.00000 -0.00001 -0.00880 D46 -0.00774 -0.00000 0.00000 -0.00000 0.00000 -0.00774 D47 3.13083 -0.00000 0.00000 0.00000 0.00000 3.13084 D48 -3.14127 -0.00000 0.00001 -0.00000 0.00001 -3.14126 D49 0.00600 -0.00000 0.00001 0.00001 0.00001 0.00602 D50 0.00232 -0.00000 -0.00000 -0.00000 -0.00001 0.00231 D51 -3.13359 0.00000 -0.00001 0.00001 -0.00000 -3.13360 D52 0.00733 0.00000 0.00000 0.00000 0.00001 0.00733 D53 3.13981 0.00000 -0.00000 0.00000 0.00000 3.13982 D54 -3.13124 0.00000 0.00000 0.00000 0.00000 -3.13124 D55 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D56 -0.00141 -0.00000 -0.00000 -0.00000 -0.00001 -0.00142 D57 3.13550 -0.00000 -0.00000 -0.00000 -0.00001 3.13549 D58 -3.13387 -0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D59 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D60 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D61 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D62 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D63 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00274 D64 0.00351 0.00000 0.00000 0.00000 0.00000 0.00352 D65 3.13940 -0.00000 0.00000 -0.00001 -0.00000 3.13940 D66 -3.14011 0.00000 0.00000 0.00001 0.00001 -3.14010 D67 -0.00422 -0.00000 0.00001 -0.00000 0.00001 -0.00422 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-5.785522D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4313 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4928 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2163 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0808 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3868 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3944 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3925 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0848 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3912 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0835 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3904 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.083 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9658 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.2064 -DE/DX = 0.0 ! ! A2 A(2,1,26) 105.731 -DE/DX = 0.0 ! ! A3 A(2,1,28) 106.5351 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.0587 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1238 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.9788 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4481 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4418 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.1009 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.7846 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.1494 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0485 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3078 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.486 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.2062 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1431 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7643 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0921 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9804 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9955 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.024 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9412 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1013 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9574 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5741 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.844 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5817 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.9013 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.0571 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0415 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.6502 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.6814 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6681 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9838 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8421 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1721 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.6861 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1698 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1436 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2147 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0059 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7793 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4219 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.59 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9872 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.0851 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 176.6623 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -2.2492 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -59.0396 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 122.0489 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 57.9548 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -120.9566 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -100.2795 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 79.8358 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 139.5146 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -40.3702 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 17.5052 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -162.3796 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 175.5457 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -60.0638 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 60.8996 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -12.0583 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 169.4834 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 166.8457 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -11.6126 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -177.96 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 2.1033 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.485 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.4516 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.6777 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -1.4784 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.1603 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.9958 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.7311 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.5185 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.2064 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.544 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.3295 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.6025 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.9209 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.1472 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.3141 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.7822 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.7539 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.1497 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.559 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.5998 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.5372 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.304 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.6696 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -0.5035 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.4433 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.3836 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.9815 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 0.344 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1327 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.5417 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.4198 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.898 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.4071 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0711 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0809 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.651 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5574 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1746 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2274 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.8891 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9594 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1571 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2012 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8744 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.915 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016981 0.047950 0.009443 2 6 0 0.002312 -0.170541 1.541266 3 6 0 1.311685 -0.093934 2.254062 4 6 0 2.540344 -0.079339 1.583110 5 6 0 3.730669 -0.049529 2.300007 6 6 0 3.708037 -0.018626 3.691401 7 6 0 2.489490 -0.024483 4.368612 8 6 0 1.301164 -0.067692 3.654934 9 1 0 0.349588 -0.079148 4.170178 10 1 0 2.469529 0.003085 5.451254 11 1 0 4.637277 0.011083 4.247708 12 1 0 4.676344 -0.046330 1.772072 13 1 0 2.575388 -0.090058 0.502891 14 8 0 -1.026165 -0.418488 2.141396 15 6 0 -1.387577 -0.134301 -0.600919 16 6 0 -1.708738 -1.328995 -1.244254 17 6 0 -2.969080 -1.516227 -1.806054 18 6 0 -3.919088 -0.502320 -1.736037 19 6 0 -3.602918 0.696990 -1.100800 20 6 0 -2.345935 0.878960 -0.535076 21 1 0 -2.103443 1.813335 -0.044030 22 1 0 -4.338367 1.490903 -1.044836 23 1 0 -4.898780 -0.642646 -2.177086 24 1 0 -3.204077 -2.449236 -2.304379 25 1 0 -0.968648 -2.119357 -1.310252 26 8 0 0.521571 1.356944 -0.202634 27 1 0 0.591031 1.501885 -1.154946 28 1 0 0.652088 -0.707220 -0.422200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547447 0.000000 3 C 2.612240 1.492784 0.000000 4 C 3.005419 2.540015 1.399997 0.000000 5 C 4.393297 3.806701 2.419827 1.389857 0.000000 6 C 5.238035 4.287022 2.795375 2.410827 1.391922 7 C 5.028916 3.768457 2.421439 2.786505 2.412525 8 C 3.878206 2.482979 1.401157 2.414157 2.781843 9 H 4.178784 2.653324 2.144143 3.390033 3.863951 10 H 5.983147 4.626587 3.401772 3.869670 3.394643 11 H 6.294948 5.370356 3.878817 3.391959 2.149222 12 H 5.014285 4.681376 3.399340 2.144597 1.083064 13 H 2.642520 2.775864 2.159528 1.080841 2.136807 14 O 2.404421 1.216305 2.362959 3.625837 4.773757 15 C 1.511387 2.553833 3.929194 4.494615 5.883791 16 C 2.515905 3.468260 4.783989 5.254553 6.617097 17 C 3.802310 4.673819 6.068970 6.626072 7.993595 18 C 4.309981 5.121345 6.591560 7.274608 8.661031 19 C 3.809572 4.553110 6.002831 6.748758 8.118145 20 C 2.532016 3.305588 4.701489 5.411171 6.769409 21 H 2.733637 3.298960 4.536739 5.272055 6.557563 22 H 4.676323 5.318817 6.731829 7.529172 8.869625 23 H 5.393495 6.170067 7.648923 8.354457 9.739791 24 H 4.663399 5.501124 6.835126 7.329895 8.663121 25 H 2.710071 3.587730 4.691119 4.984601 6.277080 26 O 1.431251 2.375716 2.960520 3.054052 4.305773 27 H 1.959441 3.226943 3.832404 3.714437 4.919442 28 H 1.097384 2.136688 2.823751 2.825069 4.161806 6 7 8 9 10 6 C 0.000000 7 C 1.394097 0.000000 8 C 2.407650 1.386839 0.000000 9 H 3.392944 2.149777 1.082176 0.000000 10 H 2.152082 1.083177 2.144028 2.478320 0.000000 11 H 1.083442 2.151482 3.389283 4.289339 2.479460 12 H 2.149933 3.394824 3.864902 4.947000 4.290555 13 H 3.384464 3.867231 3.399929 4.289906 4.950372 14 O 4.997507 4.180378 2.798270 2.474632 4.832469 15 C 6.663534 6.303962 5.034486 5.077810 7.178088 16 C 7.444409 7.129595 5.886632 5.925782 8.003886 17 C 8.777740 8.375426 7.082063 6.985277 9.195395 18 C 9.373585 8.863686 7.516814 7.299592 9.629487 19 C 8.770825 8.219028 6.873992 6.633845 8.960219 20 C 7.437698 6.945768 5.635039 5.506653 7.732529 21 H 7.147226 6.629028 5.367676 5.230526 7.374770 22 H 9.458078 8.844288 7.504756 7.185983 9.526817 23 H 10.435796 9.890137 8.531256 8.255341 10.625465 24 H 9.467554 9.100820 7.841068 7.756658 9.917335 25 H 7.162471 6.971134 5.832190 5.994607 7.876788 26 O 5.216250 5.165010 4.185472 4.605802 6.131388 27 H 5.959427 6.036856 5.109090 5.560117 7.029726 28 H 5.170562 5.176298 4.177717 4.644988 6.189111 11 12 13 14 15 11 H 0.000000 12 H 2.476610 0.000000 13 H 4.276129 2.454944 0.000000 14 O 6.057695 5.726563 3.970359 0.000000 15 C 7.734933 6.512293 4.114054 2.780589 0.000000 16 C 8.498787 7.177237 4.789699 3.571772 1.394388 17 C 9.840598 8.568319 6.173030 4.534568 2.421408 18 C 10.453716 9.294957 6.881931 4.838442 2.798657 19 C 9.847732 8.795005 6.431386 4.289030 2.418401 20 C 8.508436 7.449262 5.122088 3.254023 1.396239 21 H 8.191730 7.260999 5.080697 3.304187 2.148460 22 H 10.524404 9.568860 7.259126 4.976799 3.397870 23 H 11.517019 10.374702 7.959322 5.804884 3.882172 24 H 10.510464 9.191978 6.844611 5.350902 3.400054 25 H 8.176558 6.757522 4.468303 3.848395 2.149210 26 O 6.209341 4.809447 2.609548 3.322969 2.455054 27 H 6.912545 5.258726 3.036508 4.143553 2.626583 28 H 6.181080 4.631010 2.221658 3.077650 2.126125 16 17 18 19 20 16 C 0.000000 17 C 1.392528 0.000000 18 C 2.410578 1.391196 0.000000 19 C 2.777249 2.407793 1.393497 0.000000 20 C 2.404999 2.782196 2.413515 1.390383 0.000000 21 H 3.386823 3.865235 3.394365 2.147420 1.083044 22 H 3.860899 3.390757 2.150929 1.083658 2.145721 23 H 3.393761 2.150477 1.083518 2.152272 3.395364 24 H 2.148218 1.083539 2.150519 3.392111 3.865712 25 H 1.084787 2.147397 3.391342 3.862003 3.389355 26 O 3.643284 4.796948 5.052489 4.272430 2.926017 27 H 3.648397 4.712465 4.969475 4.270831 3.065622 28 H 2.576019 3.960100 4.760651 4.531819 3.393648 21 22 23 24 25 21 H 0.000000 22 H 2.469911 0.000000 23 H 4.289018 2.479533 0.000000 24 H 4.948746 4.289261 2.480320 0.000000 25 H 4.284524 4.945648 4.286959 2.468654 0.000000 26 O 2.669110 4.934192 6.105492 5.725801 3.941096 27 H 2.931096 4.930640 5.981790 5.597803 3.945899 28 H 3.753554 5.488539 5.822021 4.631114 2.325844 26 27 28 26 O 0.000000 27 H 0.965780 0.000000 28 H 2.079908 2.328260 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480466 -0.722612 -0.077927 2 6 0 0.475195 0.484444 0.078031 3 6 0 1.946252 0.230731 0.083251 4 6 0 2.493804 -1.052406 0.200460 5 6 0 3.872192 -1.225673 0.242017 6 6 0 4.718174 -0.124018 0.151933 7 6 0 4.182783 1.157060 0.026625 8 6 0 2.807408 1.332756 -0.001558 9 1 0 2.380606 2.323091 -0.092000 10 1 0 4.839343 2.015405 -0.047176 11 1 0 5.792418 -0.262448 0.178105 12 1 0 4.286165 -2.221622 0.340705 13 1 0 1.851256 -1.919563 0.258664 14 8 0 0.031055 1.608684 0.213013 15 6 0 -1.940336 -0.341992 0.012615 16 6 0 -2.639742 -0.547149 1.201337 17 6 0 -3.983313 -0.195901 1.304172 18 6 0 -4.642841 0.357595 0.211428 19 6 0 -3.952176 0.559088 -0.981979 20 6 0 -2.609019 0.213428 -1.080022 21 1 0 -2.076327 0.369742 -2.009962 22 1 0 -4.461289 0.988194 -1.836956 23 1 0 -5.689711 0.626778 0.286353 24 1 0 -4.514589 -0.362648 2.233688 25 1 0 -2.133066 -0.987276 2.053587 26 8 0 -0.136241 -1.331265 -1.326739 27 1 0 -0.666157 -2.132573 -1.425866 28 1 0 -0.254648 -1.408551 0.748357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6779875 0.2519342 0.2430140 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14474 -19.13120 -10.27782 -10.24614 -10.19663 Alpha occ. eigenvalues -- -10.19213 -10.19033 -10.18899 -10.18890 -10.18594 Alpha occ. eigenvalues -- -10.18575 -10.18101 -10.17996 -10.17971 -10.17917 Alpha occ. eigenvalues -- -10.17890 -1.06722 -1.04298 -0.87575 -0.86847 Alpha occ. eigenvalues -- -0.78844 -0.77458 -0.76398 -0.75583 -0.71398 Alpha occ. eigenvalues -- -0.64626 -0.62248 -0.61732 -0.60215 -0.56359 Alpha occ. eigenvalues -- -0.54146 -0.52704 -0.51848 -0.48861 -0.48186 Alpha occ. eigenvalues -- -0.46809 -0.45569 -0.45128 -0.44551 -0.43880 Alpha occ. eigenvalues -- -0.43038 -0.42556 -0.41518 -0.38883 -0.37856 Alpha occ. eigenvalues -- -0.37529 -0.37213 -0.35937 -0.35738 -0.34913 Alpha occ. eigenvalues -- -0.30753 -0.27717 -0.27326 -0.27109 -0.26379 Alpha occ. eigenvalues -- -0.25874 Alpha virt. eigenvalues -- -0.07927 -0.02803 -0.02485 -0.02178 -0.00507 Alpha virt. eigenvalues -- 0.00910 0.00962 0.02097 0.02594 0.02648 Alpha virt. eigenvalues -- 0.03454 0.04282 0.04366 0.04763 0.05060 Alpha virt. eigenvalues -- 0.05762 0.06118 0.06574 0.07450 0.07970 Alpha virt. eigenvalues -- 0.08233 0.08792 0.09243 0.10076 0.11002 Alpha virt. eigenvalues -- 0.11449 0.11775 0.12098 0.12472 0.12606 Alpha virt. eigenvalues -- 0.12905 0.13311 0.13958 0.14605 0.14787 Alpha virt. eigenvalues -- 0.15113 0.15249 0.15462 0.16384 0.16748 Alpha virt. eigenvalues -- 0.17014 0.17059 0.17836 0.17915 0.18510 Alpha virt. eigenvalues -- 0.18998 0.19419 0.19738 0.19879 0.20007 Alpha virt. eigenvalues -- 0.20234 0.20453 0.20789 0.20977 0.21378 Alpha virt. eigenvalues -- 0.21995 0.22214 0.22501 0.22822 0.23218 Alpha virt. eigenvalues -- 0.23281 0.23794 0.24089 0.24556 0.24693 Alpha virt. eigenvalues -- 0.24952 0.25463 0.26183 0.26709 0.27265 Alpha virt. eigenvalues -- 0.27986 0.28323 0.28746 0.29350 0.29617 Alpha virt. eigenvalues -- 0.30022 0.30967 0.31540 0.31816 0.32008 Alpha virt. eigenvalues -- 0.32410 0.32673 0.33570 0.34032 0.34979 Alpha virt. eigenvalues -- 0.35439 0.36514 0.36657 0.37106 0.38913 Alpha virt. eigenvalues -- 0.39103 0.39782 0.43295 0.43844 0.44235 Alpha virt. eigenvalues -- 0.46969 0.47981 0.48794 0.49382 0.50262 Alpha virt. eigenvalues -- 0.50389 0.50857 0.51426 0.51745 0.51830 Alpha virt. eigenvalues -- 0.52402 0.52715 0.52809 0.53315 0.53986 Alpha virt. eigenvalues -- 0.54182 0.55371 0.56028 0.56812 0.57600 Alpha virt. eigenvalues -- 0.58032 0.59234 0.59732 0.60495 0.61201 Alpha virt. eigenvalues -- 0.62472 0.62593 0.62894 0.63353 0.63863 Alpha virt. eigenvalues -- 0.64172 0.64340 0.64672 0.65304 0.66172 Alpha virt. eigenvalues -- 0.66602 0.66864 0.68173 0.68382 0.68802 Alpha virt. eigenvalues -- 0.70534 0.70621 0.71056 0.71276 0.71394 Alpha virt. eigenvalues -- 0.71591 0.72225 0.72865 0.73597 0.75260 Alpha virt. eigenvalues -- 0.75390 0.76821 0.76945 0.77826 0.77946 Alpha virt. eigenvalues -- 0.79714 0.79897 0.80426 0.80834 0.81405 Alpha virt. eigenvalues -- 0.81623 0.81885 0.82398 0.82611 0.83328 Alpha virt. eigenvalues -- 0.83427 0.84419 0.84955 0.85320 0.86125 Alpha virt. eigenvalues -- 0.86631 0.87612 0.88051 0.89294 0.91883 Alpha virt. eigenvalues -- 0.93537 0.95683 0.96645 0.99252 0.99988 Alpha virt. eigenvalues -- 1.01377 1.02050 1.03128 1.03383 1.06211 Alpha virt. eigenvalues -- 1.07685 1.09313 1.09481 1.10975 1.12008 Alpha virt. eigenvalues -- 1.13554 1.14782 1.15608 1.16419 1.16930 Alpha virt. eigenvalues -- 1.18273 1.18911 1.20126 1.21094 1.22016 Alpha virt. eigenvalues -- 1.22871 1.23608 1.25003 1.25755 1.26341 Alpha virt. eigenvalues -- 1.28114 1.29438 1.29856 1.30675 1.31476 Alpha virt. eigenvalues -- 1.31922 1.32403 1.32973 1.33606 1.33915 Alpha virt. eigenvalues -- 1.34903 1.35377 1.36289 1.36943 1.38372 Alpha virt. eigenvalues -- 1.39426 1.39484 1.43113 1.45932 1.46641 Alpha virt. eigenvalues -- 1.47119 1.48233 1.48991 1.49655 1.51778 Alpha virt. eigenvalues -- 1.52191 1.54365 1.55226 1.55756 1.57255 Alpha virt. eigenvalues -- 1.57902 1.58636 1.61003 1.61066 1.62689 Alpha virt. eigenvalues -- 1.64196 1.65279 1.67228 1.67478 1.67950 Alpha virt. eigenvalues -- 1.69341 1.73107 1.74596 1.76842 1.77187 Alpha virt. eigenvalues -- 1.78180 1.78571 1.80187 1.82117 1.83798 Alpha virt. eigenvalues -- 1.86213 1.91151 1.93940 1.95247 1.95761 Alpha virt. eigenvalues -- 1.97211 1.99406 2.00423 2.02134 2.06955 Alpha virt. eigenvalues -- 2.10847 2.11233 2.16604 2.18422 2.20014 Alpha virt. eigenvalues -- 2.22741 2.23420 2.25689 2.28996 2.33217 Alpha virt. eigenvalues -- 2.33560 2.33884 2.34137 2.36252 2.38942 Alpha virt. eigenvalues -- 2.42673 2.49685 2.53187 2.56654 2.60282 Alpha virt. eigenvalues -- 2.61436 2.63221 2.64365 2.65690 2.66542 Alpha virt. eigenvalues -- 2.66676 2.67812 2.68535 2.72289 2.73942 Alpha virt. eigenvalues -- 2.74437 2.75079 2.75554 2.76601 2.77576 Alpha virt. eigenvalues -- 2.78134 2.78895 2.82932 2.83303 2.84004 Alpha virt. eigenvalues -- 2.84211 2.84997 2.86729 2.87789 2.88912 Alpha virt. eigenvalues -- 2.90993 2.94273 2.96316 2.96772 2.97023 Alpha virt. eigenvalues -- 2.99398 3.02067 3.05005 3.08166 3.08947 Alpha virt. eigenvalues -- 3.10014 3.10604 3.12262 3.12684 3.12982 Alpha virt. eigenvalues -- 3.13405 3.16146 3.16475 3.18452 3.18908 Alpha virt. eigenvalues -- 3.22158 3.22350 3.26135 3.28305 3.28680 Alpha virt. eigenvalues -- 3.29085 3.29769 3.29927 3.30910 3.31140 Alpha virt. eigenvalues -- 3.31492 3.32352 3.33774 3.34567 3.36065 Alpha virt. eigenvalues -- 3.39169 3.40652 3.40939 3.42686 3.44205 Alpha virt. eigenvalues -- 3.45319 3.46394 3.46914 3.48444 3.49359 Alpha virt. eigenvalues -- 3.49722 3.52238 3.53378 3.53653 3.56709 Alpha virt. eigenvalues -- 3.57081 3.57298 3.58155 3.58503 3.59020 Alpha virt. eigenvalues -- 3.59670 3.60552 3.61501 3.62963 3.64228 Alpha virt. eigenvalues -- 3.65318 3.66417 3.66706 3.69024 3.72739 Alpha virt. eigenvalues -- 3.73421 3.74064 3.74377 3.75311 3.76021 Alpha virt. eigenvalues -- 3.77523 3.77585 3.79173 3.80135 3.81986 Alpha virt. eigenvalues -- 3.84423 3.86445 3.87922 3.89378 3.90465 Alpha virt. eigenvalues -- 3.91554 3.92324 3.93049 3.94251 3.94482 Alpha virt. eigenvalues -- 3.95071 3.96538 3.97696 3.99327 4.03566 Alpha virt. eigenvalues -- 4.07365 4.08670 4.10458 4.12512 4.15614 Alpha virt. eigenvalues -- 4.20954 4.26998 4.35702 4.53138 4.53268 Alpha virt. eigenvalues -- 4.56939 4.59094 4.64342 4.68664 4.81980 Alpha virt. eigenvalues -- 4.82842 4.86989 4.94170 5.10019 5.17365 Alpha virt. eigenvalues -- 5.29182 5.29694 5.44464 5.47214 5.79771 Alpha virt. eigenvalues -- 6.06574 6.81949 6.88303 6.90909 7.01395 Alpha virt. eigenvalues -- 7.04536 7.09975 7.19457 7.25077 7.28779 Alpha virt. eigenvalues -- 7.36378 23.65198 23.70246 23.90560 23.96516 Alpha virt. eigenvalues -- 24.00082 24.00187 24.05307 24.06292 24.10144 Alpha virt. eigenvalues -- 24.11251 24.12323 24.13510 24.19520 24.21185 Alpha virt. eigenvalues -- 49.99518 50.06020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.593920 -2.207333 1.010773 0.523758 -0.677689 0.102375 2 C -2.207333 13.211439 -6.652255 -0.919289 0.994235 -0.098107 3 C 1.010773 -6.652255 13.937896 -0.024347 -0.573136 -0.827571 4 C 0.523758 -0.919289 -0.024347 10.084483 -1.379264 0.517313 5 C -0.677689 0.994235 -0.573136 -1.379264 8.146516 0.019354 6 C 0.102375 -0.098107 -0.827571 0.517313 0.019354 5.532998 7 C -0.085253 -0.170585 -0.105715 -0.342534 0.263817 0.314218 8 C -0.184499 1.783248 -2.133128 -2.190356 -0.722243 0.185662 9 H 0.002049 0.001184 -0.099456 0.003574 -0.006994 0.029722 10 H 0.000080 0.003937 0.016016 -0.004751 0.018795 -0.075767 11 H 0.000045 -0.001710 -0.003204 0.026213 -0.074471 0.453658 12 H 0.001976 -0.002832 0.037175 -0.037749 0.417662 -0.087386 13 H -0.000851 0.006251 -0.079786 0.464153 -0.071362 0.018045 14 O 0.200922 -0.074446 0.147153 -0.076832 -0.047325 0.007620 15 C -0.210303 -0.434409 0.291779 0.312293 0.202342 -0.015940 16 C 0.747676 -0.361181 0.177402 -0.348944 -0.147777 0.004127 17 C -0.118735 0.027006 0.016573 0.009663 0.003792 -0.000288 18 C -0.118269 0.011119 0.002615 -0.013831 -0.001541 0.000034 19 C -0.151081 0.072643 0.068731 0.001221 0.011602 -0.003062 20 C -0.929661 0.757417 -0.337255 0.073345 0.089371 -0.006868 21 H -0.031304 0.011700 -0.011138 -0.000337 -0.000319 0.000044 22 H 0.004261 -0.000157 -0.001141 0.000111 0.000012 -0.000001 23 H -0.001921 -0.000896 0.000086 -0.000020 -0.000001 0.000000 24 H 0.005858 -0.000198 -0.000718 0.000043 0.000007 0.000000 25 H -0.020527 0.010371 -0.006376 -0.001338 0.000183 -0.000078 26 O 0.233560 -0.242757 0.104552 0.060401 -0.056998 0.007707 27 H -0.003418 0.038269 -0.044985 0.012847 0.010041 0.000253 28 H 0.345759 0.060932 -0.015052 -0.026300 0.010642 -0.000529 7 8 9 10 11 12 1 C -0.085253 -0.184499 0.002049 0.000080 0.000045 0.001976 2 C -0.170585 1.783248 0.001184 0.003937 -0.001710 -0.002832 3 C -0.105715 -2.133128 -0.099456 0.016016 -0.003204 0.037175 4 C -0.342534 -2.190356 0.003574 -0.004751 0.026213 -0.037749 5 C 0.263817 -0.722243 -0.006994 0.018795 -0.074471 0.417662 6 C 0.314218 0.185662 0.029722 -0.075767 0.453658 -0.087386 7 C 6.316679 -0.375881 -0.042214 0.443316 -0.079298 0.020430 8 C -0.375881 9.273910 0.455178 -0.058029 0.021991 -0.005072 9 H -0.042214 0.455178 0.534152 -0.005468 -0.000323 0.000086 10 H 0.443316 -0.058029 -0.005468 0.555842 -0.005067 -0.000335 11 H -0.079298 0.021991 -0.000323 -0.005067 0.553868 -0.005086 12 H 0.020430 -0.005072 0.000086 -0.000335 -0.005086 0.555248 13 H 0.000157 0.009912 -0.000335 0.000093 -0.000352 -0.004917 14 O 0.081614 0.044317 0.007025 0.000172 0.000001 0.000030 15 C 0.004589 -0.423641 -0.003360 0.000040 -0.000040 0.000060 16 C 0.022079 0.244442 0.000389 0.000028 -0.000004 0.000104 17 C 0.002520 0.002929 -0.000034 0.000001 -0.000000 0.000007 18 C -0.000238 0.008256 -0.000005 0.000000 -0.000000 -0.000000 19 C -0.000644 -0.046008 0.000133 -0.000003 -0.000000 0.000002 20 C -0.020564 -0.024127 -0.000089 -0.000047 -0.000001 -0.000067 21 H -0.000141 0.000907 0.000006 0.000000 -0.000000 0.000000 22 H -0.000003 0.000012 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 -0.000011 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000002 0.000026 0.000000 0.000000 -0.000000 0.000000 25 H 0.000038 0.000361 0.000001 0.000000 -0.000000 0.000000 26 O 0.002578 -0.048679 -0.000014 -0.000009 0.000007 -0.000080 27 H -0.000775 0.000496 -0.000002 0.000000 -0.000000 0.000007 28 H -0.001746 0.036965 0.000036 -0.000000 -0.000001 0.000019 13 14 15 16 17 18 1 C -0.000851 0.200922 -0.210303 0.747676 -0.118735 -0.118269 2 C 0.006251 -0.074446 -0.434409 -0.361181 0.027006 0.011119 3 C -0.079786 0.147153 0.291779 0.177402 0.016573 0.002615 4 C 0.464153 -0.076832 0.312293 -0.348944 0.009663 -0.013831 5 C -0.071362 -0.047325 0.202342 -0.147777 0.003792 -0.001541 6 C 0.018045 0.007620 -0.015940 0.004127 -0.000288 0.000034 7 C 0.000157 0.081614 0.004589 0.022079 0.002520 -0.000238 8 C 0.009912 0.044317 -0.423641 0.244442 0.002929 0.008256 9 H -0.000335 0.007025 -0.003360 0.000389 -0.000034 -0.000005 10 H 0.000093 0.000172 0.000040 0.000028 0.000001 0.000000 11 H -0.000352 0.000001 -0.000040 -0.000004 -0.000000 -0.000000 12 H -0.004917 0.000030 0.000060 0.000104 0.000007 -0.000000 13 H 0.548388 0.000228 -0.010926 0.004233 -0.001170 0.000076 14 O 0.000228 8.266966 0.082761 -0.028522 -0.001491 -0.002229 15 C -0.010926 0.082761 7.387956 -1.086593 -0.063406 -0.568064 16 C 0.004233 -0.028522 -1.086593 8.714241 -0.341379 0.145605 17 C -0.001170 -0.001491 -0.063406 -0.341379 5.963082 0.353465 18 C 0.000076 -0.002229 -0.568064 0.145605 0.353465 5.448539 19 C -0.000024 -0.056208 -0.113312 -0.232755 0.220817 0.385552 20 C -0.003613 -0.065643 0.407605 -1.796439 -0.212176 0.066308 21 H 0.000007 -0.001526 -0.047162 0.042898 -0.011118 0.027843 22 H 0.000000 0.000008 0.019388 -0.013787 0.027024 -0.084395 23 H 0.000000 0.000003 -0.008654 0.037273 -0.086385 0.461965 24 H 0.000000 -0.000024 0.007185 -0.059324 0.444786 -0.070126 25 H 0.000015 -0.000578 -0.094837 0.485629 -0.062594 0.025080 26 O -0.003519 -0.011882 0.056863 0.073041 -0.004633 0.007479 27 H 0.000501 -0.001482 0.026670 -0.017548 -0.003716 0.000005 28 H -0.000389 -0.000347 -0.184390 0.106444 0.032998 0.002615 19 20 21 22 23 24 1 C -0.151081 -0.929661 -0.031304 0.004261 -0.001921 0.005858 2 C 0.072643 0.757417 0.011700 -0.000157 -0.000896 -0.000198 3 C 0.068731 -0.337255 -0.011138 -0.001141 0.000086 -0.000718 4 C 0.001221 0.073345 -0.000337 0.000111 -0.000020 0.000043 5 C 0.011602 0.089371 -0.000319 0.000012 -0.000001 0.000007 6 C -0.003062 -0.006868 0.000044 -0.000001 0.000000 0.000000 7 C -0.000644 -0.020564 -0.000141 -0.000003 -0.000001 -0.000002 8 C -0.046008 -0.024127 0.000907 0.000012 -0.000011 0.000026 9 H 0.000133 -0.000089 0.000006 0.000000 -0.000000 0.000000 10 H -0.000003 -0.000047 0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000002 -0.000067 0.000000 0.000000 -0.000000 0.000000 13 H -0.000024 -0.003613 0.000007 0.000000 0.000000 0.000000 14 O -0.056208 -0.065643 -0.001526 0.000008 0.000003 -0.000024 15 C -0.113312 0.407605 -0.047162 0.019388 -0.008654 0.007185 16 C -0.232755 -1.796439 0.042898 -0.013787 0.037273 -0.059324 17 C 0.220817 -0.212176 -0.011118 0.027024 -0.086385 0.444786 18 C 0.385552 0.066308 0.027843 -0.084395 0.461965 -0.070126 19 C 6.405088 -0.634089 -0.085755 0.443979 -0.086050 0.024091 20 C -0.634089 8.493555 0.445676 -0.053414 0.027369 -0.008929 21 H -0.085755 0.445676 0.549465 -0.005462 -0.000372 0.000085 22 H 0.443979 -0.053414 -0.005462 0.563753 -0.005127 -0.000365 23 H -0.086050 0.027369 -0.000372 -0.005127 0.562905 -0.005136 24 H 0.024091 -0.008929 0.000085 -0.000365 -0.005136 0.562359 25 H -0.002276 0.002800 -0.000365 0.000094 -0.000392 -0.005468 26 O 0.066352 -0.125954 0.004140 0.000171 -0.000013 0.000035 27 H 0.001897 0.002510 -0.000730 0.000013 -0.000001 0.000000 28 H -0.001480 -0.049424 -0.000068 0.000031 -0.000005 -0.000035 25 26 27 28 1 C -0.020527 0.233560 -0.003418 0.345759 2 C 0.010371 -0.242757 0.038269 0.060932 3 C -0.006376 0.104552 -0.044985 -0.015052 4 C -0.001338 0.060401 0.012847 -0.026300 5 C 0.000183 -0.056998 0.010041 0.010642 6 C -0.000078 0.007707 0.000253 -0.000529 7 C 0.000038 0.002578 -0.000775 -0.001746 8 C 0.000361 -0.048679 0.000496 0.036965 9 H 0.000001 -0.000014 -0.000002 0.000036 10 H 0.000000 -0.000009 0.000000 -0.000000 11 H -0.000000 0.000007 -0.000000 -0.000001 12 H 0.000000 -0.000080 0.000007 0.000019 13 H 0.000015 -0.003519 0.000501 -0.000389 14 O -0.000578 -0.011882 -0.001482 -0.000347 15 C -0.094837 0.056863 0.026670 -0.184390 16 C 0.485629 0.073041 -0.017548 0.106444 17 C -0.062594 -0.004633 -0.003716 0.032998 18 C 0.025080 0.007479 0.000005 0.002615 19 C -0.002276 0.066352 0.001897 -0.001480 20 C 0.002800 -0.125954 0.002510 -0.049424 21 H -0.000365 0.004140 -0.000730 -0.000068 22 H 0.000094 0.000171 0.000013 0.000031 23 H -0.000392 -0.000013 -0.000001 -0.000005 24 H -0.005468 0.000035 0.000000 -0.000035 25 H 0.558244 0.000319 0.000209 0.007632 26 O 0.000319 8.084363 0.255322 -0.051295 27 H 0.000209 0.255322 0.428816 -0.005889 28 H 0.007632 -0.051295 -0.005889 0.607765 Mulliken charges: 1 1 C -0.032173 2 C 0.176406 3 C 1.104512 4 C -0.723526 5 C -0.429250 6 C -0.077532 7 C -0.246442 8 C 0.143061 9 H 0.124759 10 H 0.111155 11 H 0.113774 12 H 0.110717 13 H 0.125184 14 O -0.470285 15 C 0.465505 16 C -0.371356 17 C -0.197540 18 C -0.087859 19 C -0.289359 20 C -0.097597 21 H 0.113025 22 H 0.104993 23 H 0.105383 24 H 0.105849 25 H 0.103853 26 O -0.411058 27 H 0.300690 28 H 0.125113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092940 2 C 0.176406 3 C 1.104512 4 C -0.598342 5 C -0.318533 6 C 0.036242 7 C -0.135287 8 C 0.267820 14 O -0.470285 15 C 0.465505 16 C -0.267503 17 C -0.091691 18 C 0.017524 19 C -0.184367 20 C 0.015428 26 O -0.110369 Electronic spatial extent (au): = 4485.6005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1167 Y= -3.9017 Z= 0.8078 Tot= 4.1380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2106 YY= -90.5781 ZZ= -93.4306 XY= 1.1204 XZ= 1.1348 YZ= -3.6662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.5292 YY= -4.8383 ZZ= -7.6909 XY= 1.1204 XZ= 1.1348 YZ= -3.6662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.2847 YYY= -25.3757 ZZZ= -1.6133 XYY= 22.0124 XXY= 12.7294 XXZ= 4.6417 XZZ= -26.6710 YZZ= -2.7972 YYZ= -8.3762 XYZ= 1.5664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.3412 YYYY= -552.4401 ZZZZ= -405.2837 XXXY= -75.5167 XXXZ= -15.3685 YYYX= 19.4716 YYYZ= 18.2150 ZZZX= -8.3711 ZZZY= -3.5020 XXYY= -943.5138 XXZZ= -954.6194 YYZZ= -165.3666 XXYZ= -35.7614 YYXZ= 15.5604 ZZXY= 3.7127 N-N= 9.896604876291D+02 E-N=-3.590358235970D+03 KE= 6.885126994844D+02 B after Tr= 0.017457 -0.006151 -0.010659 Rot= 0.999868 0.013432 0.000843 0.009148 Ang= 1.86 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,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54744742 B2=1.49278425 B3=1.3999969 B4=1.38985694 B5=1.39192151 B6=1.39409702 B7=1.40115679 B8=1.08217554 B9=1.08317748 B10=1.08344223 B11=1.08306436 B12=1.08084086 B13=1.21630517 B14=1.51138673 B15=1.3943879 B16=1.39252812 B17=1.39119598 B18=1.39349745 B19=1.39623928 B20=1.08304446 B21=1.08365828 B22=1.08351789 B23=1.08353916 B24=1.08478675 B25=1.4312513 B26=0.96578041 B27=1.09738367 A1=118.44810924 A2=122.78458733 A3=120.30776756 A4=120.14314192 A5=119.9804289 A6=119.04846263 A7=118.84398017 A8=119.95743595 A9=120.02402843 A10=119.76426062 A11=119.20619369 A12=120.44181063 A13=113.20644632 A14=119.90130258 A15=120.65024697 A16=119.98375171 A17=119.6861168 A18=119.04149578 A19=119.59002617 A20=119.77933933 A21=120.14358834 A22=120.17208765 A23=119.68139849 A24=105.73104528 A25=108.08511498 A26=106.53507609 D1=-12.05827692 D2=-177.95999692 D3=-0.73105806 D4=0.32946641 D5=0.48504931 D6=-179.99577904 D7=179.53724499 D8=-179.75394244 D9=179.51848742 D10=179.20643508 D11=-178.91145311 D12=176.66227749 D13=-100.27946675 D14=179.6695715 D15=0.41983701 D16=-0.08092617 D17=-0.44332452 D18=-179.54172169 D19=-179.91504715 D20=-179.95944952 D21=-179.55739105 D22=179.38360974 D23=-59.03961009 D24=175.54574699 D25=57.9548216 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\21- Jul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin D (PCM=ethanol)\\0,1\C,-0.0169810 321,0.0479496515,0.0094430832\C,0.0023116951,-0.1705414748,1.541266489 2\C,1.3116850389,-0.0939336747,2.2540620433\C,2.5403437797,-0.07933906 44,1.5831104767\C,3.7306685889,-0.0495285945,2.3000069022\C,3.70803744 48,-0.0186257082,3.6914012883\C,2.4894897879,-0.0244831249,4.368611593 4\C,1.3011639998,-0.0676920571,3.6549335703\H,0.3495883535,-0.07914829 49,4.1701776302\H,2.4695290478,0.0030848114,5.4512542112\H,4.637277386 3,0.0110834302,4.2477083571\H,4.6763445,-0.04633041,1.7720720095\H,2.5 753876136,-0.0900582712,0.5028910606\O,-1.026165251,-0.4184879847,2.14 13964465\C,-1.3875765613,-0.1343012548,-0.6009193895\C,-1.7087383657,- 1.3289951389,-1.244253853\C,-2.9690795227,-1.5162271027,-1.8060535803\ C,-3.919088184,-0.5023200679,-1.736037047\C,-3.602918212,0.6969901763, -1.1007995922\C,-2.3459345696,0.8789601741,-0.5350762271\H,-2.10344323 53,1.813335157,-0.0440297365\H,-4.3383673107,1.4909032148,-1.044835573 9\H,-4.898779874,-0.6426462848,-2.177085533\H,-3.2040770965,-2.4492356 216,-2.3043791295\H,-0.9686476648,-2.1193572593,-1.3102520972\O,0.5215 714972,1.3569435292,-0.2026335312\H,0.5910307417,1.5018854528,-1.15494 60103\H,0.6520877722,-0.7072203556,-0.4222004182\\Version=ES64L-G16Rev C.01\State=1-A\HF=-691.3690542\RMSD=2.454e-09\RMSF=1.776e-06\Dipole=1. 3158885,-0.1681954,-0.9437162\Quadrupole=3.9098651,-6.2124678,2.302602 7,-1.7885674,6.2402202,1.8187132\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 17 hours 14 minutes 43.0 seconds. Elapsed time: 0 days 1 hours 26 minutes 41.7 seconds. File lengths (MBytes): RWF= 258 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 21:54:59 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-13362/630960/Gau-28839.chk" -------------------------------- C14H12O2 benzoin D (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0169810321,0.0479496515,0.0094430832 C,0,0.0023116951,-0.1705414748,1.5412664892 C,0,1.3116850389,-0.0939336747,2.2540620433 C,0,2.5403437797,-0.0793390644,1.5831104767 C,0,3.7306685889,-0.0495285945,2.3000069022 C,0,3.7080374448,-0.0186257082,3.6914012883 C,0,2.4894897879,-0.0244831249,4.3686115934 C,0,1.3011639998,-0.0676920571,3.6549335703 H,0,0.3495883535,-0.0791482949,4.1701776302 H,0,2.4695290478,0.0030848114,5.4512542112 H,0,4.6372773863,0.0110834302,4.2477083571 H,0,4.6763445,-0.04633041,1.7720720095 H,0,2.5753876136,-0.0900582712,0.5028910606 O,0,-1.026165251,-0.4184879847,2.1413964465 C,0,-1.3875765613,-0.1343012548,-0.6009193895 C,0,-1.7087383657,-1.3289951389,-1.244253853 C,0,-2.9690795227,-1.5162271027,-1.8060535803 C,0,-3.919088184,-0.5023200679,-1.736037047 C,0,-3.602918212,0.6969901763,-1.1007995922 C,0,-2.3459345696,0.8789601741,-0.5350762271 H,0,-2.1034432353,1.813335157,-0.0440297365 H,0,-4.3383673107,1.4909032148,-1.0448355739 H,0,-4.898779874,-0.6426462848,-2.177085533 H,0,-3.2040770965,-2.4492356216,-2.3043791295 H,0,-0.9686476648,-2.1193572593,-1.3102520972 O,0,0.5215714972,1.3569435292,-0.2026335312 H,0,0.5910307417,1.5018854528,-1.1549460103 H,0,0.6520877722,-0.7072203556,-0.4222004182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5114 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4313 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4928 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2163 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4012 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3899 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0808 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3919 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3868 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3944 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3962 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3925 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3912 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3935 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3904 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.083 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9658 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.2064 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 105.731 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 106.5351 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 113.0587 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.1238 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.9788 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4481 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.4418 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.1009 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.7846 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.1494 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0485 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3078 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.486 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.2062 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1431 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7643 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0921 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9804 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9955 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.024 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9412 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1013 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9574 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5741 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.844 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5817 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.9013 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.0571 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0415 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.6502 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.6814 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.6681 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.9838 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.8421 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1721 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.6861 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1698 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1436 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2147 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0059 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7793 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.4219 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.59 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.9872 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 108.0851 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 176.6623 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -2.2492 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -59.0396 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 122.0489 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 57.9548 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -120.9566 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -100.2795 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 79.8358 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 139.5146 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -40.3702 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 17.5052 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -162.3796 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 175.5457 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -60.0638 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 60.8996 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -12.0583 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 169.4834 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 166.8457 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) -11.6126 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -177.96 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 2.1033 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.485 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.4516 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 178.6777 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -1.4784 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.1603 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -179.9958 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.7311 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 179.5185 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.2064 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.544 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.3295 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.6025 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) -179.9209 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.1472 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.3141 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.7822 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) -179.7539 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.1497 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) -0.559 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 179.5998 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) 179.5372 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) -0.304 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 179.6696 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -0.5035 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.4433 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.3836 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -179.9815 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 0.344 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.1327 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.5417 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.4198 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.898 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.4071 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.0711 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.0809 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.651 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.5574 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1746 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.2274 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.8891 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) -179.9594 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.1571 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.2012 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.8744 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.915 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.2419 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 -0.016981 0.047950 0.009443 2 6 0 0.002312 -0.170541 1.541266 3 6 0 1.311685 -0.093934 2.254062 4 6 0 2.540344 -0.079339 1.583110 5 6 0 3.730669 -0.049529 2.300007 6 6 0 3.708037 -0.018626 3.691401 7 6 0 2.489490 -0.024483 4.368612 8 6 0 1.301164 -0.067692 3.654934 9 1 0 0.349588 -0.079148 4.170178 10 1 0 2.469529 0.003085 5.451254 11 1 0 4.637277 0.011083 4.247708 12 1 0 4.676344 -0.046330 1.772072 13 1 0 2.575388 -0.090058 0.502891 14 8 0 -1.026165 -0.418488 2.141396 15 6 0 -1.387577 -0.134301 -0.600919 16 6 0 -1.708738 -1.328995 -1.244254 17 6 0 -2.969080 -1.516227 -1.806054 18 6 0 -3.919088 -0.502320 -1.736037 19 6 0 -3.602918 0.696990 -1.100800 20 6 0 -2.345935 0.878960 -0.535076 21 1 0 -2.103443 1.813335 -0.044030 22 1 0 -4.338367 1.490903 -1.044836 23 1 0 -4.898780 -0.642646 -2.177086 24 1 0 -3.204077 -2.449236 -2.304379 25 1 0 -0.968648 -2.119357 -1.310252 26 8 0 0.521571 1.356944 -0.202634 27 1 0 0.591031 1.501885 -1.154946 28 1 0 0.652088 -0.707220 -0.422200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547447 0.000000 3 C 2.612240 1.492784 0.000000 4 C 3.005419 2.540015 1.399997 0.000000 5 C 4.393297 3.806701 2.419827 1.389857 0.000000 6 C 5.238035 4.287022 2.795375 2.410827 1.391922 7 C 5.028916 3.768457 2.421439 2.786505 2.412525 8 C 3.878206 2.482979 1.401157 2.414157 2.781843 9 H 4.178784 2.653324 2.144143 3.390033 3.863951 10 H 5.983147 4.626587 3.401772 3.869670 3.394643 11 H 6.294948 5.370356 3.878817 3.391959 2.149222 12 H 5.014285 4.681376 3.399340 2.144597 1.083064 13 H 2.642520 2.775864 2.159528 1.080841 2.136807 14 O 2.404421 1.216305 2.362959 3.625837 4.773757 15 C 1.511387 2.553833 3.929194 4.494615 5.883791 16 C 2.515905 3.468260 4.783989 5.254553 6.617097 17 C 3.802310 4.673819 6.068970 6.626072 7.993595 18 C 4.309981 5.121345 6.591560 7.274608 8.661031 19 C 3.809572 4.553110 6.002831 6.748758 8.118145 20 C 2.532016 3.305588 4.701489 5.411171 6.769409 21 H 2.733637 3.298960 4.536739 5.272055 6.557563 22 H 4.676323 5.318817 6.731829 7.529172 8.869625 23 H 5.393495 6.170067 7.648923 8.354457 9.739791 24 H 4.663399 5.501124 6.835126 7.329895 8.663121 25 H 2.710071 3.587730 4.691119 4.984601 6.277080 26 O 1.431251 2.375716 2.960520 3.054052 4.305773 27 H 1.959441 3.226943 3.832404 3.714437 4.919442 28 H 1.097384 2.136688 2.823751 2.825069 4.161806 6 7 8 9 10 6 C 0.000000 7 C 1.394097 0.000000 8 C 2.407650 1.386839 0.000000 9 H 3.392944 2.149777 1.082176 0.000000 10 H 2.152082 1.083177 2.144028 2.478320 0.000000 11 H 1.083442 2.151482 3.389283 4.289339 2.479460 12 H 2.149933 3.394824 3.864902 4.947000 4.290555 13 H 3.384464 3.867231 3.399929 4.289906 4.950372 14 O 4.997507 4.180378 2.798270 2.474632 4.832469 15 C 6.663534 6.303962 5.034486 5.077810 7.178088 16 C 7.444409 7.129595 5.886632 5.925782 8.003886 17 C 8.777740 8.375426 7.082063 6.985277 9.195395 18 C 9.373585 8.863686 7.516814 7.299592 9.629487 19 C 8.770825 8.219028 6.873992 6.633845 8.960219 20 C 7.437698 6.945768 5.635039 5.506653 7.732529 21 H 7.147226 6.629028 5.367676 5.230526 7.374770 22 H 9.458078 8.844288 7.504756 7.185983 9.526817 23 H 10.435796 9.890137 8.531256 8.255341 10.625465 24 H 9.467554 9.100820 7.841068 7.756658 9.917335 25 H 7.162471 6.971134 5.832190 5.994607 7.876788 26 O 5.216250 5.165010 4.185472 4.605802 6.131388 27 H 5.959427 6.036856 5.109090 5.560117 7.029726 28 H 5.170562 5.176298 4.177717 4.644988 6.189111 11 12 13 14 15 11 H 0.000000 12 H 2.476610 0.000000 13 H 4.276129 2.454944 0.000000 14 O 6.057695 5.726563 3.970359 0.000000 15 C 7.734933 6.512293 4.114054 2.780589 0.000000 16 C 8.498787 7.177237 4.789699 3.571772 1.394388 17 C 9.840598 8.568319 6.173030 4.534568 2.421408 18 C 10.453716 9.294957 6.881931 4.838442 2.798657 19 C 9.847732 8.795005 6.431386 4.289030 2.418401 20 C 8.508436 7.449262 5.122088 3.254023 1.396239 21 H 8.191730 7.260999 5.080697 3.304187 2.148460 22 H 10.524404 9.568860 7.259126 4.976799 3.397870 23 H 11.517019 10.374702 7.959322 5.804884 3.882172 24 H 10.510464 9.191978 6.844611 5.350902 3.400054 25 H 8.176558 6.757522 4.468303 3.848395 2.149210 26 O 6.209341 4.809447 2.609548 3.322969 2.455054 27 H 6.912545 5.258726 3.036508 4.143553 2.626583 28 H 6.181080 4.631010 2.221658 3.077650 2.126125 16 17 18 19 20 16 C 0.000000 17 C 1.392528 0.000000 18 C 2.410578 1.391196 0.000000 19 C 2.777249 2.407793 1.393497 0.000000 20 C 2.404999 2.782196 2.413515 1.390383 0.000000 21 H 3.386823 3.865235 3.394365 2.147420 1.083044 22 H 3.860899 3.390757 2.150929 1.083658 2.145721 23 H 3.393761 2.150477 1.083518 2.152272 3.395364 24 H 2.148218 1.083539 2.150519 3.392111 3.865712 25 H 1.084787 2.147397 3.391342 3.862003 3.389355 26 O 3.643284 4.796948 5.052489 4.272430 2.926017 27 H 3.648397 4.712465 4.969475 4.270831 3.065622 28 H 2.576019 3.960100 4.760651 4.531819 3.393648 21 22 23 24 25 21 H 0.000000 22 H 2.469911 0.000000 23 H 4.289018 2.479533 0.000000 24 H 4.948746 4.289261 2.480320 0.000000 25 H 4.284524 4.945648 4.286959 2.468654 0.000000 26 O 2.669110 4.934192 6.105492 5.725801 3.941096 27 H 2.931096 4.930640 5.981790 5.597803 3.945899 28 H 3.753554 5.488539 5.822021 4.631114 2.325844 26 27 28 26 O 0.000000 27 H 0.965780 0.000000 28 H 2.079908 2.328260 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.480466 -0.722612 -0.077927 2 6 0 0.475195 0.484444 0.078031 3 6 0 1.946252 0.230731 0.083251 4 6 0 2.493804 -1.052406 0.200460 5 6 0 3.872192 -1.225673 0.242017 6 6 0 4.718174 -0.124018 0.151933 7 6 0 4.182783 1.157060 0.026625 8 6 0 2.807408 1.332756 -0.001558 9 1 0 2.380606 2.323091 -0.092000 10 1 0 4.839343 2.015405 -0.047176 11 1 0 5.792418 -0.262448 0.178105 12 1 0 4.286165 -2.221622 0.340705 13 1 0 1.851256 -1.919563 0.258664 14 8 0 0.031055 1.608684 0.213013 15 6 0 -1.940336 -0.341992 0.012615 16 6 0 -2.639742 -0.547149 1.201337 17 6 0 -3.983313 -0.195901 1.304172 18 6 0 -4.642841 0.357595 0.211428 19 6 0 -3.952176 0.559088 -0.981979 20 6 0 -2.609019 0.213428 -1.080022 21 1 0 -2.076327 0.369742 -2.009962 22 1 0 -4.461289 0.988194 -1.836956 23 1 0 -5.689711 0.626778 0.286353 24 1 0 -4.514589 -0.362648 2.233688 25 1 0 -2.133066 -0.987276 2.053587 26 8 0 -0.136241 -1.331265 -1.326739 27 1 0 -0.666157 -2.132573 -1.425866 28 1 0 -0.254648 -1.408551 0.748357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6779875 0.2519342 0.2430140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.6604876291 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 28. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 5.14D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/630960/Gau-28839.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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 6.60D-15 for 2205 358. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2226 2205. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -691.369054245 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 503 NOA= 56 NOB= 56 NVA= 447 NVB= 447 **** Warning!!: The largest alpha MO coefficient is 0.15789869D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.69D+02 6.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.97D+01 9.25D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 7.05D-01 7.46D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 4.63D-03 4.73D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 1.12D-05 3.13D-04. 82 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 1.87D-08 1.29D-05. 32 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 2.75D-11 3.37D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 3.34D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 87 vectors. Isotropic polarizability for W= 0.000000 229.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14474 -19.13120 -10.27782 -10.24614 -10.19663 Alpha occ. eigenvalues -- -10.19213 -10.19033 -10.18899 -10.18890 -10.18594 Alpha occ. eigenvalues -- -10.18575 -10.18101 -10.17996 -10.17971 -10.17917 Alpha occ. eigenvalues -- -10.17890 -1.06722 -1.04298 -0.87575 -0.86847 Alpha occ. eigenvalues -- -0.78844 -0.77458 -0.76398 -0.75583 -0.71398 Alpha occ. eigenvalues -- -0.64626 -0.62248 -0.61732 -0.60215 -0.56359 Alpha occ. eigenvalues -- -0.54146 -0.52704 -0.51848 -0.48861 -0.48186 Alpha occ. eigenvalues -- -0.46809 -0.45569 -0.45128 -0.44551 -0.43880 Alpha occ. eigenvalues -- -0.43038 -0.42556 -0.41518 -0.38883 -0.37856 Alpha occ. eigenvalues -- -0.37529 -0.37213 -0.35937 -0.35738 -0.34913 Alpha occ. eigenvalues -- -0.30753 -0.27717 -0.27326 -0.27109 -0.26379 Alpha occ. eigenvalues -- -0.25874 Alpha virt. eigenvalues -- -0.07927 -0.02803 -0.02485 -0.02178 -0.00507 Alpha virt. eigenvalues -- 0.00910 0.00962 0.02097 0.02594 0.02648 Alpha virt. eigenvalues -- 0.03454 0.04282 0.04366 0.04763 0.05060 Alpha virt. eigenvalues -- 0.05762 0.06118 0.06574 0.07450 0.07970 Alpha virt. eigenvalues -- 0.08233 0.08792 0.09243 0.10076 0.11002 Alpha virt. eigenvalues -- 0.11449 0.11775 0.12098 0.12472 0.12606 Alpha virt. eigenvalues -- 0.12905 0.13311 0.13958 0.14605 0.14787 Alpha virt. eigenvalues -- 0.15113 0.15249 0.15462 0.16384 0.16748 Alpha virt. eigenvalues -- 0.17014 0.17059 0.17836 0.17915 0.18510 Alpha virt. eigenvalues -- 0.18998 0.19419 0.19738 0.19879 0.20007 Alpha virt. eigenvalues -- 0.20234 0.20453 0.20789 0.20977 0.21378 Alpha virt. eigenvalues -- 0.21995 0.22214 0.22501 0.22822 0.23218 Alpha virt. eigenvalues -- 0.23281 0.23794 0.24089 0.24556 0.24693 Alpha virt. eigenvalues -- 0.24952 0.25463 0.26183 0.26709 0.27265 Alpha virt. eigenvalues -- 0.27986 0.28323 0.28746 0.29350 0.29617 Alpha virt. eigenvalues -- 0.30022 0.30967 0.31540 0.31816 0.32008 Alpha virt. eigenvalues -- 0.32410 0.32673 0.33570 0.34032 0.34979 Alpha virt. eigenvalues -- 0.35439 0.36514 0.36657 0.37106 0.38913 Alpha virt. eigenvalues -- 0.39103 0.39782 0.43295 0.43844 0.44235 Alpha virt. eigenvalues -- 0.46969 0.47981 0.48794 0.49382 0.50262 Alpha virt. eigenvalues -- 0.50389 0.50857 0.51426 0.51745 0.51830 Alpha virt. eigenvalues -- 0.52402 0.52715 0.52809 0.53315 0.53986 Alpha virt. eigenvalues -- 0.54182 0.55371 0.56028 0.56812 0.57600 Alpha virt. eigenvalues -- 0.58032 0.59234 0.59732 0.60495 0.61201 Alpha virt. eigenvalues -- 0.62472 0.62593 0.62894 0.63353 0.63863 Alpha virt. eigenvalues -- 0.64172 0.64340 0.64672 0.65304 0.66172 Alpha virt. eigenvalues -- 0.66602 0.66864 0.68173 0.68382 0.68802 Alpha virt. eigenvalues -- 0.70534 0.70621 0.71056 0.71276 0.71394 Alpha virt. eigenvalues -- 0.71591 0.72225 0.72865 0.73597 0.75260 Alpha virt. eigenvalues -- 0.75390 0.76821 0.76945 0.77826 0.77946 Alpha virt. eigenvalues -- 0.79714 0.79897 0.80426 0.80834 0.81405 Alpha virt. eigenvalues -- 0.81623 0.81885 0.82398 0.82611 0.83328 Alpha virt. eigenvalues -- 0.83427 0.84419 0.84955 0.85320 0.86125 Alpha virt. eigenvalues -- 0.86631 0.87612 0.88051 0.89294 0.91883 Alpha virt. eigenvalues -- 0.93537 0.95683 0.96645 0.99252 0.99988 Alpha virt. eigenvalues -- 1.01377 1.02050 1.03128 1.03383 1.06211 Alpha virt. eigenvalues -- 1.07685 1.09313 1.09481 1.10975 1.12008 Alpha virt. eigenvalues -- 1.13554 1.14782 1.15608 1.16419 1.16930 Alpha virt. eigenvalues -- 1.18273 1.18911 1.20126 1.21094 1.22016 Alpha virt. eigenvalues -- 1.22871 1.23608 1.25003 1.25755 1.26341 Alpha virt. eigenvalues -- 1.28114 1.29438 1.29856 1.30675 1.31476 Alpha virt. eigenvalues -- 1.31922 1.32403 1.32973 1.33606 1.33915 Alpha virt. eigenvalues -- 1.34903 1.35377 1.36289 1.36943 1.38372 Alpha virt. eigenvalues -- 1.39426 1.39484 1.43113 1.45932 1.46641 Alpha virt. eigenvalues -- 1.47119 1.48233 1.48991 1.49655 1.51778 Alpha virt. eigenvalues -- 1.52191 1.54365 1.55226 1.55756 1.57255 Alpha virt. eigenvalues -- 1.57902 1.58636 1.61003 1.61066 1.62689 Alpha virt. eigenvalues -- 1.64196 1.65279 1.67228 1.67478 1.67950 Alpha virt. eigenvalues -- 1.69341 1.73107 1.74596 1.76842 1.77187 Alpha virt. eigenvalues -- 1.78180 1.78571 1.80187 1.82117 1.83798 Alpha virt. eigenvalues -- 1.86213 1.91151 1.93940 1.95247 1.95761 Alpha virt. eigenvalues -- 1.97211 1.99406 2.00423 2.02134 2.06955 Alpha virt. eigenvalues -- 2.10847 2.11233 2.16604 2.18422 2.20014 Alpha virt. eigenvalues -- 2.22741 2.23420 2.25689 2.28996 2.33217 Alpha virt. eigenvalues -- 2.33560 2.33884 2.34137 2.36252 2.38942 Alpha virt. eigenvalues -- 2.42673 2.49685 2.53187 2.56654 2.60282 Alpha virt. eigenvalues -- 2.61436 2.63221 2.64365 2.65690 2.66542 Alpha virt. eigenvalues -- 2.66676 2.67812 2.68535 2.72289 2.73942 Alpha virt. eigenvalues -- 2.74437 2.75079 2.75554 2.76601 2.77576 Alpha virt. eigenvalues -- 2.78134 2.78895 2.82932 2.83303 2.84004 Alpha virt. eigenvalues -- 2.84211 2.84997 2.86729 2.87789 2.88912 Alpha virt. eigenvalues -- 2.90993 2.94273 2.96316 2.96772 2.97023 Alpha virt. eigenvalues -- 2.99398 3.02067 3.05005 3.08166 3.08947 Alpha virt. eigenvalues -- 3.10014 3.10604 3.12262 3.12684 3.12982 Alpha virt. eigenvalues -- 3.13405 3.16146 3.16475 3.18452 3.18908 Alpha virt. eigenvalues -- 3.22158 3.22350 3.26135 3.28305 3.28680 Alpha virt. eigenvalues -- 3.29085 3.29769 3.29927 3.30910 3.31140 Alpha virt. eigenvalues -- 3.31492 3.32352 3.33774 3.34567 3.36065 Alpha virt. eigenvalues -- 3.39169 3.40652 3.40939 3.42686 3.44205 Alpha virt. eigenvalues -- 3.45319 3.46394 3.46914 3.48444 3.49359 Alpha virt. eigenvalues -- 3.49722 3.52238 3.53378 3.53653 3.56709 Alpha virt. eigenvalues -- 3.57081 3.57298 3.58155 3.58503 3.59020 Alpha virt. eigenvalues -- 3.59670 3.60552 3.61501 3.62963 3.64228 Alpha virt. eigenvalues -- 3.65318 3.66417 3.66706 3.69024 3.72739 Alpha virt. eigenvalues -- 3.73421 3.74064 3.74377 3.75311 3.76021 Alpha virt. eigenvalues -- 3.77523 3.77585 3.79173 3.80135 3.81986 Alpha virt. eigenvalues -- 3.84423 3.86445 3.87922 3.89378 3.90465 Alpha virt. eigenvalues -- 3.91554 3.92324 3.93049 3.94251 3.94482 Alpha virt. eigenvalues -- 3.95071 3.96538 3.97696 3.99327 4.03566 Alpha virt. eigenvalues -- 4.07365 4.08670 4.10458 4.12512 4.15614 Alpha virt. eigenvalues -- 4.20954 4.26998 4.35702 4.53138 4.53268 Alpha virt. eigenvalues -- 4.56939 4.59094 4.64342 4.68664 4.81980 Alpha virt. eigenvalues -- 4.82842 4.86989 4.94170 5.10019 5.17365 Alpha virt. eigenvalues -- 5.29182 5.29694 5.44464 5.47214 5.79771 Alpha virt. eigenvalues -- 6.06574 6.81949 6.88303 6.90909 7.01395 Alpha virt. eigenvalues -- 7.04536 7.09975 7.19457 7.25077 7.28779 Alpha virt. eigenvalues -- 7.36378 23.65198 23.70246 23.90560 23.96516 Alpha virt. eigenvalues -- 24.00082 24.00187 24.05307 24.06292 24.10144 Alpha virt. eigenvalues -- 24.11251 24.12323 24.13510 24.19520 24.21185 Alpha virt. eigenvalues -- 49.99518 50.06020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.593920 -2.207333 1.010774 0.523758 -0.677689 0.102375 2 C -2.207333 13.211440 -6.652255 -0.919289 0.994235 -0.098107 3 C 1.010774 -6.652255 13.937896 -0.024346 -0.573136 -0.827571 4 C 0.523758 -0.919289 -0.024346 10.084484 -1.379264 0.517313 5 C -0.677689 0.994235 -0.573136 -1.379264 8.146516 0.019354 6 C 0.102375 -0.098107 -0.827571 0.517313 0.019354 5.532998 7 C -0.085253 -0.170585 -0.105715 -0.342534 0.263817 0.314218 8 C -0.184499 1.783248 -2.133128 -2.190356 -0.722243 0.185662 9 H 0.002049 0.001184 -0.099456 0.003574 -0.006994 0.029722 10 H 0.000080 0.003937 0.016016 -0.004751 0.018795 -0.075767 11 H 0.000045 -0.001710 -0.003204 0.026213 -0.074471 0.453658 12 H 0.001976 -0.002832 0.037175 -0.037749 0.417662 -0.087386 13 H -0.000851 0.006251 -0.079786 0.464153 -0.071362 0.018045 14 O 0.200922 -0.074446 0.147153 -0.076832 -0.047325 0.007620 15 C -0.210303 -0.434409 0.291779 0.312293 0.202342 -0.015940 16 C 0.747676 -0.361181 0.177402 -0.348944 -0.147777 0.004127 17 C -0.118735 0.027006 0.016573 0.009663 0.003792 -0.000288 18 C -0.118269 0.011119 0.002615 -0.013831 -0.001541 0.000034 19 C -0.151081 0.072643 0.068731 0.001221 0.011602 -0.003062 20 C -0.929660 0.757417 -0.337255 0.073345 0.089371 -0.006868 21 H -0.031304 0.011700 -0.011138 -0.000337 -0.000319 0.000044 22 H 0.004261 -0.000157 -0.001141 0.000111 0.000012 -0.000001 23 H -0.001921 -0.000896 0.000086 -0.000020 -0.000001 0.000000 24 H 0.005858 -0.000198 -0.000718 0.000043 0.000007 0.000000 25 H -0.020527 0.010371 -0.006376 -0.001338 0.000183 -0.000078 26 O 0.233560 -0.242757 0.104552 0.060401 -0.056998 0.007707 27 H -0.003418 0.038269 -0.044985 0.012847 0.010041 0.000253 28 H 0.345759 0.060932 -0.015052 -0.026300 0.010642 -0.000529 7 8 9 10 11 12 1 C -0.085253 -0.184499 0.002049 0.000080 0.000045 0.001976 2 C -0.170585 1.783248 0.001184 0.003937 -0.001710 -0.002832 3 C -0.105715 -2.133128 -0.099456 0.016016 -0.003204 0.037175 4 C -0.342534 -2.190356 0.003574 -0.004751 0.026213 -0.037749 5 C 0.263817 -0.722243 -0.006994 0.018795 -0.074471 0.417662 6 C 0.314218 0.185662 0.029722 -0.075767 0.453658 -0.087386 7 C 6.316679 -0.375881 -0.042214 0.443316 -0.079298 0.020430 8 C -0.375881 9.273911 0.455178 -0.058029 0.021991 -0.005072 9 H -0.042214 0.455178 0.534152 -0.005468 -0.000323 0.000086 10 H 0.443316 -0.058029 -0.005468 0.555842 -0.005067 -0.000335 11 H -0.079298 0.021991 -0.000323 -0.005067 0.553868 -0.005086 12 H 0.020430 -0.005072 0.000086 -0.000335 -0.005086 0.555248 13 H 0.000157 0.009912 -0.000335 0.000093 -0.000352 -0.004917 14 O 0.081614 0.044317 0.007025 0.000172 0.000001 0.000030 15 C 0.004589 -0.423641 -0.003360 0.000040 -0.000040 0.000060 16 C 0.022079 0.244442 0.000389 0.000028 -0.000004 0.000104 17 C 0.002520 0.002929 -0.000034 0.000001 -0.000000 0.000007 18 C -0.000238 0.008256 -0.000005 0.000000 -0.000000 -0.000000 19 C -0.000644 -0.046008 0.000133 -0.000003 -0.000000 0.000002 20 C -0.020564 -0.024127 -0.000089 -0.000047 -0.000001 -0.000067 21 H -0.000141 0.000907 0.000006 0.000000 -0.000000 0.000000 22 H -0.000003 0.000012 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 -0.000011 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000002 0.000026 0.000000 0.000000 -0.000000 0.000000 25 H 0.000038 0.000361 0.000001 0.000000 -0.000000 0.000000 26 O 0.002578 -0.048679 -0.000014 -0.000009 0.000007 -0.000080 27 H -0.000775 0.000496 -0.000002 0.000000 -0.000000 0.000007 28 H -0.001746 0.036965 0.000036 -0.000000 -0.000001 0.000019 13 14 15 16 17 18 1 C -0.000851 0.200922 -0.210303 0.747676 -0.118735 -0.118269 2 C 0.006251 -0.074446 -0.434409 -0.361181 0.027006 0.011119 3 C -0.079786 0.147153 0.291779 0.177402 0.016573 0.002615 4 C 0.464153 -0.076832 0.312293 -0.348944 0.009663 -0.013831 5 C -0.071362 -0.047325 0.202342 -0.147777 0.003792 -0.001541 6 C 0.018045 0.007620 -0.015940 0.004127 -0.000288 0.000034 7 C 0.000157 0.081614 0.004589 0.022079 0.002520 -0.000238 8 C 0.009912 0.044317 -0.423641 0.244442 0.002929 0.008256 9 H -0.000335 0.007025 -0.003360 0.000389 -0.000034 -0.000005 10 H 0.000093 0.000172 0.000040 0.000028 0.000001 0.000000 11 H -0.000352 0.000001 -0.000040 -0.000004 -0.000000 -0.000000 12 H -0.004917 0.000030 0.000060 0.000104 0.000007 -0.000000 13 H 0.548388 0.000228 -0.010926 0.004233 -0.001170 0.000076 14 O 0.000228 8.266966 0.082761 -0.028522 -0.001491 -0.002229 15 C -0.010926 0.082761 7.387956 -1.086593 -0.063406 -0.568064 16 C 0.004233 -0.028522 -1.086593 8.714241 -0.341379 0.145605 17 C -0.001170 -0.001491 -0.063406 -0.341379 5.963082 0.353465 18 C 0.000076 -0.002229 -0.568064 0.145605 0.353465 5.448538 19 C -0.000024 -0.056208 -0.113312 -0.232755 0.220817 0.385552 20 C -0.003613 -0.065643 0.407605 -1.796439 -0.212176 0.066308 21 H 0.000007 -0.001526 -0.047162 0.042898 -0.011118 0.027843 22 H 0.000000 0.000008 0.019388 -0.013787 0.027024 -0.084395 23 H 0.000000 0.000003 -0.008654 0.037273 -0.086385 0.461965 24 H 0.000000 -0.000024 0.007185 -0.059324 0.444786 -0.070126 25 H 0.000015 -0.000578 -0.094837 0.485629 -0.062594 0.025080 26 O -0.003519 -0.011882 0.056863 0.073041 -0.004633 0.007479 27 H 0.000501 -0.001482 0.026670 -0.017548 -0.003716 0.000005 28 H -0.000389 -0.000347 -0.184390 0.106444 0.032998 0.002615 19 20 21 22 23 24 1 C -0.151081 -0.929660 -0.031304 0.004261 -0.001921 0.005858 2 C 0.072643 0.757417 0.011700 -0.000157 -0.000896 -0.000198 3 C 0.068731 -0.337255 -0.011138 -0.001141 0.000086 -0.000718 4 C 0.001221 0.073345 -0.000337 0.000111 -0.000020 0.000043 5 C 0.011602 0.089371 -0.000319 0.000012 -0.000001 0.000007 6 C -0.003062 -0.006868 0.000044 -0.000001 0.000000 0.000000 7 C -0.000644 -0.020564 -0.000141 -0.000003 -0.000001 -0.000002 8 C -0.046008 -0.024127 0.000907 0.000012 -0.000011 0.000026 9 H 0.000133 -0.000089 0.000006 0.000000 -0.000000 0.000000 10 H -0.000003 -0.000047 0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000002 -0.000067 0.000000 0.000000 -0.000000 0.000000 13 H -0.000024 -0.003613 0.000007 0.000000 0.000000 0.000000 14 O -0.056208 -0.065643 -0.001526 0.000008 0.000003 -0.000024 15 C -0.113312 0.407605 -0.047162 0.019388 -0.008654 0.007185 16 C -0.232755 -1.796439 0.042898 -0.013787 0.037273 -0.059324 17 C 0.220817 -0.212176 -0.011118 0.027024 -0.086385 0.444786 18 C 0.385552 0.066308 0.027843 -0.084395 0.461965 -0.070126 19 C 6.405088 -0.634089 -0.085755 0.443979 -0.086050 0.024091 20 C -0.634089 8.493555 0.445676 -0.053414 0.027369 -0.008929 21 H -0.085755 0.445676 0.549465 -0.005462 -0.000372 0.000085 22 H 0.443979 -0.053414 -0.005462 0.563753 -0.005127 -0.000365 23 H -0.086050 0.027369 -0.000372 -0.005127 0.562905 -0.005136 24 H 0.024091 -0.008929 0.000085 -0.000365 -0.005136 0.562359 25 H -0.002276 0.002800 -0.000365 0.000094 -0.000392 -0.005468 26 O 0.066352 -0.125954 0.004140 0.000171 -0.000013 0.000035 27 H 0.001897 0.002510 -0.000730 0.000013 -0.000001 0.000000 28 H -0.001480 -0.049424 -0.000068 0.000031 -0.000005 -0.000035 25 26 27 28 1 C -0.020527 0.233560 -0.003418 0.345759 2 C 0.010371 -0.242757 0.038269 0.060932 3 C -0.006376 0.104552 -0.044985 -0.015052 4 C -0.001338 0.060401 0.012847 -0.026300 5 C 0.000183 -0.056998 0.010041 0.010642 6 C -0.000078 0.007707 0.000253 -0.000529 7 C 0.000038 0.002578 -0.000775 -0.001746 8 C 0.000361 -0.048679 0.000496 0.036965 9 H 0.000001 -0.000014 -0.000002 0.000036 10 H 0.000000 -0.000009 0.000000 -0.000000 11 H -0.000000 0.000007 -0.000000 -0.000001 12 H 0.000000 -0.000080 0.000007 0.000019 13 H 0.000015 -0.003519 0.000501 -0.000389 14 O -0.000578 -0.011882 -0.001482 -0.000347 15 C -0.094837 0.056863 0.026670 -0.184390 16 C 0.485629 0.073041 -0.017548 0.106444 17 C -0.062594 -0.004633 -0.003716 0.032998 18 C 0.025080 0.007479 0.000005 0.002615 19 C -0.002276 0.066352 0.001897 -0.001480 20 C 0.002800 -0.125954 0.002510 -0.049424 21 H -0.000365 0.004140 -0.000730 -0.000068 22 H 0.000094 0.000171 0.000013 0.000031 23 H -0.000392 -0.000013 -0.000001 -0.000005 24 H -0.005468 0.000035 0.000000 -0.000035 25 H 0.558244 0.000319 0.000209 0.007632 26 O 0.000319 8.084363 0.255322 -0.051295 27 H 0.000209 0.255322 0.428816 -0.005889 28 H 0.007632 -0.051295 -0.005889 0.607765 Mulliken charges: 1 1 C -0.032172 2 C 0.176406 3 C 1.104512 4 C -0.723526 5 C -0.429250 6 C -0.077532 7 C -0.246442 8 C 0.143060 9 H 0.124759 10 H 0.111155 11 H 0.113774 12 H 0.110717 13 H 0.125184 14 O -0.470285 15 C 0.465505 16 C -0.371356 17 C -0.197540 18 C -0.087859 19 C -0.289359 20 C -0.097597 21 H 0.113025 22 H 0.104993 23 H 0.105383 24 H 0.105849 25 H 0.103853 26 O -0.411058 27 H 0.300690 28 H 0.125113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092940 2 C 0.176406 3 C 1.104512 4 C -0.598342 5 C -0.318533 6 C 0.036242 7 C -0.135287 8 C 0.267819 14 O -0.470285 15 C 0.465505 16 C -0.267503 17 C -0.091691 18 C 0.017524 19 C -0.184366 20 C 0.015428 26 O -0.110369 APT charges: 1 1 C 0.581096 2 C 1.301965 3 C -0.429504 4 C 0.048746 5 C -0.118553 6 C 0.044072 7 C -0.129505 8 C 0.019956 9 H 0.089173 10 H 0.041568 11 H 0.047305 12 H 0.043680 13 H 0.077407 14 O -1.008175 15 C -0.038408 16 C -0.062050 17 C -0.042862 18 C -0.047512 19 C -0.036584 20 C -0.064757 21 H 0.064981 22 H 0.036442 23 H 0.041741 24 H 0.038160 25 H 0.043642 26 O -0.812181 27 H 0.329980 28 H -0.059823 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.521273 2 C 1.301965 3 C -0.429504 4 C 0.126153 5 C -0.074873 6 C 0.091377 7 C -0.087937 8 C 0.109129 14 O -1.008175 15 C -0.038408 16 C -0.018408 17 C -0.004702 18 C -0.005772 19 C -0.000142 20 C 0.000224 26 O -0.482201 Electronic spatial extent (au): = 4485.6005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1167 Y= -3.9017 Z= 0.8078 Tot= 4.1380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2105 YY= -90.5781 ZZ= -93.4306 XY= 1.1204 XZ= 1.1348 YZ= -3.6662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.5292 YY= -4.8383 ZZ= -7.6909 XY= 1.1204 XZ= 1.1348 YZ= -3.6662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.2847 YYY= -25.3757 ZZZ= -1.6133 XYY= 22.0124 XXY= 12.7294 XXZ= 4.6417 XZZ= -26.6710 YZZ= -2.7972 YYZ= -8.3762 XYZ= 1.5664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.3405 YYYY= -552.4400 ZZZZ= -405.2837 XXXY= -75.5167 XXXZ= -15.3685 YYYX= 19.4716 YYYZ= 18.2150 ZZZX= -8.3711 ZZZY= -3.5020 XXYY= -943.5138 XXZZ= -954.6194 YYZZ= -165.3666 XXYZ= -35.7614 YYXZ= 15.5604 ZZXY= 3.7127 N-N= 9.896604876291D+02 E-N=-3.590358239331D+03 KE= 6.885127003579D+02 Exact polarizability: 304.549 -21.696 204.641 -4.609 -14.209 180.629 Approx polarizability: 330.380 -29.295 252.793 -6.319 -20.301 219.737 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 --- -10.8828 -3.0797 -0.0006 -0.0004 -0.0003 10.4922 Low frequencies --- 18.1714 31.3835 49.1804 Diagonal vibrational polarizability: 105.5901192 53.4358810 302.8630130 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 -- 17.4964 31.3489 49.1588 Red. masses -- 5.9400 4.2367 4.6569 Frc consts -- 0.0011 0.0025 0.0066 IR Inten -- 3.0182 1.4788 1.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.12 -0.00 -0.03 -0.01 0.01 0.03 -0.12 2 6 -0.00 -0.02 0.17 -0.01 -0.04 0.07 -0.00 0.02 0.04 3 6 -0.00 -0.01 0.04 -0.01 -0.02 0.03 -0.01 -0.00 0.03 4 6 0.02 0.01 0.08 0.02 -0.02 -0.11 -0.03 0.00 0.19 5 6 0.02 0.02 -0.03 0.02 0.00 -0.15 -0.04 -0.02 0.20 6 6 0.01 0.02 -0.20 0.00 0.03 -0.06 -0.01 -0.05 0.03 7 6 -0.01 0.01 -0.25 -0.02 0.03 0.08 0.01 -0.06 -0.14 8 6 -0.02 -0.01 -0.12 -0.03 0.01 0.12 0.01 -0.03 -0.13 9 1 -0.03 -0.02 -0.16 -0.05 0.01 0.22 0.03 -0.03 -0.26 10 1 -0.03 0.00 -0.38 -0.04 0.05 0.15 0.03 -0.08 -0.28 11 1 0.01 0.03 -0.29 0.00 0.04 -0.09 -0.02 -0.07 0.03 12 1 0.04 0.03 0.01 0.04 -0.00 -0.26 -0.06 -0.02 0.34 13 1 0.03 0.01 0.22 0.03 -0.03 -0.18 -0.05 0.02 0.33 14 8 -0.00 -0.04 0.32 -0.02 -0.06 0.19 0.00 0.01 0.14 15 6 -0.01 0.00 0.03 -0.00 -0.02 -0.02 0.00 0.00 -0.07 16 6 -0.10 -0.05 -0.04 0.04 0.18 0.04 0.08 0.04 -0.02 17 6 -0.11 -0.04 -0.13 0.05 0.22 0.03 0.08 0.01 0.05 18 6 -0.02 0.02 -0.15 0.01 0.05 -0.04 -0.00 -0.05 0.06 19 6 0.08 0.07 -0.09 -0.03 -0.15 -0.09 -0.08 -0.09 0.01 20 6 0.08 0.06 0.00 -0.03 -0.19 -0.09 -0.07 -0.06 -0.05 21 1 0.16 0.11 0.05 -0.06 -0.34 -0.13 -0.13 -0.09 -0.09 22 1 0.15 0.12 -0.11 -0.05 -0.29 -0.14 -0.14 -0.14 0.02 23 1 -0.02 0.02 -0.22 0.02 0.08 -0.04 -0.01 -0.08 0.11 24 1 -0.18 -0.09 -0.18 0.08 0.38 0.08 0.13 0.04 0.09 25 1 -0.17 -0.10 -0.02 0.06 0.31 0.09 0.14 0.09 -0.03 26 8 0.05 -0.03 0.14 0.02 0.01 -0.02 0.04 0.21 -0.19 27 1 0.03 -0.01 0.12 0.04 0.00 -0.05 0.10 0.18 -0.28 28 1 -0.05 0.00 0.14 -0.02 -0.06 -0.02 0.01 -0.07 -0.21 4 5 6 A A A Frequencies -- 67.7097 133.2758 161.3596 Red. masses -- 5.0555 5.5309 5.6115 Frc consts -- 0.0137 0.0579 0.0861 IR Inten -- 1.4638 1.1578 0.3786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 -0.07 -0.04 0.03 -0.03 -0.06 -0.03 0.00 2 6 -0.05 -0.13 -0.02 0.05 -0.04 -0.07 0.05 -0.12 0.04 3 6 -0.04 -0.05 -0.02 0.06 -0.05 -0.25 0.07 -0.13 0.15 4 6 0.04 -0.01 0.05 0.09 -0.03 -0.18 0.19 -0.08 0.14 5 6 0.05 0.08 0.09 0.09 0.03 0.08 0.22 0.04 0.00 6 6 -0.02 0.14 0.06 0.07 0.06 0.24 0.12 0.11 -0.11 7 6 -0.10 0.10 -0.02 0.04 0.03 0.05 0.00 0.06 -0.03 8 6 -0.11 0.00 -0.05 0.04 -0.02 -0.20 -0.02 -0.07 0.10 9 1 -0.17 -0.03 -0.11 0.02 -0.04 -0.27 -0.11 -0.11 0.13 10 1 -0.15 0.14 -0.05 0.02 0.06 0.13 -0.09 0.13 -0.09 11 1 -0.01 0.21 0.10 0.07 0.11 0.49 0.14 0.19 -0.24 12 1 0.12 0.12 0.15 0.11 0.05 0.20 0.32 0.08 -0.04 13 1 0.10 -0.05 0.07 0.10 -0.05 -0.26 0.26 -0.14 0.20 14 8 -0.09 -0.16 0.02 0.11 -0.05 0.22 0.11 -0.08 -0.15 15 6 0.00 -0.12 -0.05 -0.03 0.09 0.01 -0.06 0.07 0.05 16 6 0.02 -0.08 -0.04 -0.03 0.07 0.01 -0.09 0.08 0.04 17 6 0.07 0.10 0.03 -0.05 -0.01 0.00 -0.11 0.02 -0.01 18 6 0.11 0.24 0.08 -0.08 -0.07 -0.01 -0.11 -0.03 -0.04 19 6 0.08 0.18 0.06 -0.08 -0.01 0.00 -0.08 -0.00 -0.01 20 6 0.03 -0.00 -0.01 -0.06 0.07 0.01 -0.05 0.05 0.04 21 1 0.02 -0.03 -0.02 -0.07 0.09 0.01 -0.04 0.06 0.05 22 1 0.11 0.28 0.09 -0.10 -0.05 -0.00 -0.06 -0.03 -0.04 23 1 0.15 0.40 0.14 -0.10 -0.15 -0.02 -0.13 -0.10 -0.08 24 1 0.09 0.14 0.05 -0.04 -0.04 -0.00 -0.13 0.01 -0.03 25 1 0.00 -0.17 -0.07 -0.01 0.10 0.01 -0.11 0.10 0.06 26 8 0.01 -0.10 -0.09 -0.14 -0.09 0.01 -0.15 0.10 -0.09 27 1 0.04 -0.13 -0.11 -0.17 -0.08 0.11 -0.15 0.10 -0.14 28 1 -0.01 -0.18 -0.10 -0.05 0.07 0.01 -0.09 -0.16 -0.09 7 8 9 A A A Frequencies -- 200.4892 235.2887 270.7890 Red. masses -- 4.4349 4.7683 1.1285 Frc consts -- 0.1050 0.1555 0.0488 IR Inten -- 1.0758 1.9144 175.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.09 -0.02 0.02 0.05 0.00 0.01 -0.01 2 6 -0.01 -0.02 0.01 0.01 0.05 0.02 -0.01 -0.00 -0.00 3 6 -0.02 0.00 -0.09 0.05 0.01 -0.05 -0.01 -0.02 -0.01 4 6 -0.03 -0.00 -0.09 0.07 0.01 -0.06 -0.00 -0.02 -0.01 5 6 -0.04 -0.01 0.00 0.07 -0.00 -0.01 -0.00 -0.01 -0.01 6 6 -0.04 -0.00 0.08 0.09 -0.01 0.05 -0.02 0.01 0.00 7 6 -0.03 -0.00 -0.00 0.09 -0.02 0.01 -0.03 -0.00 0.00 8 6 -0.02 -0.00 -0.09 0.08 -0.01 -0.05 -0.03 -0.02 -0.01 9 1 -0.02 -0.00 -0.13 0.11 0.00 -0.07 -0.04 -0.02 -0.01 10 1 -0.02 -0.01 0.03 0.09 -0.01 0.03 -0.04 0.01 0.01 11 1 -0.04 0.00 0.19 0.09 -0.02 0.11 -0.02 0.02 0.01 12 1 -0.04 -0.00 0.03 0.05 -0.01 -0.01 0.01 -0.00 -0.01 13 1 -0.04 -0.00 -0.13 0.07 0.01 -0.09 0.01 -0.03 -0.01 14 8 -0.04 -0.02 -0.05 0.07 0.07 -0.03 0.01 0.00 -0.00 15 6 0.04 -0.07 0.19 -0.11 -0.15 -0.00 0.01 0.01 0.02 16 6 -0.05 -0.02 0.15 -0.18 -0.18 -0.03 0.01 0.03 0.02 17 6 -0.06 0.03 -0.02 -0.14 0.01 0.00 -0.00 0.00 -0.00 18 6 0.06 0.00 -0.10 -0.07 0.20 0.05 -0.00 -0.02 -0.01 19 6 0.18 -0.04 -0.04 -0.09 -0.00 0.01 0.02 0.01 0.00 20 6 0.17 -0.08 0.12 -0.13 -0.20 -0.02 0.02 0.02 0.02 21 1 0.28 -0.13 0.18 -0.15 -0.28 -0.04 0.03 0.01 0.02 22 1 0.28 -0.06 -0.11 -0.04 0.04 0.01 0.02 0.01 -0.00 23 1 0.06 0.02 -0.21 -0.00 0.44 0.11 -0.01 -0.05 -0.03 24 1 -0.16 0.08 -0.07 -0.14 0.06 0.01 -0.01 -0.01 -0.01 25 1 -0.14 0.00 0.21 -0.24 -0.25 -0.03 0.00 0.04 0.03 26 8 -0.10 0.21 -0.09 0.13 0.13 0.04 -0.01 0.04 -0.03 27 1 -0.21 0.31 -0.27 0.39 -0.04 0.04 0.74 -0.51 0.41 28 1 0.14 -0.18 -0.05 0.01 0.02 0.04 0.03 -0.00 -0.03 10 11 12 A A A Frequencies -- 270.9568 323.7919 406.6854 Red. masses -- 5.2852 6.0713 4.8130 Frc consts -- 0.2286 0.3750 0.4690 IR Inten -- 26.8315 3.2044 9.4637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.08 -0.01 0.14 -0.02 0.06 -0.05 -0.11 2 6 -0.01 -0.04 0.05 0.04 0.09 -0.04 0.07 -0.00 -0.14 3 6 -0.07 -0.17 -0.04 -0.04 -0.09 0.02 0.02 0.01 -0.12 4 6 -0.01 -0.15 -0.08 -0.04 -0.09 0.05 -0.06 0.01 -0.04 5 6 0.01 -0.02 -0.04 -0.03 0.01 0.02 -0.08 0.02 0.17 6 6 -0.09 0.07 0.07 -0.10 0.06 -0.04 -0.08 -0.00 -0.12 7 6 -0.18 0.02 -0.00 -0.14 0.05 0.01 -0.03 0.03 -0.04 8 6 -0.18 -0.11 -0.08 -0.13 -0.05 0.05 -0.02 0.06 0.17 9 1 -0.29 -0.17 -0.11 -0.22 -0.09 0.08 -0.05 0.07 0.42 10 1 -0.25 0.08 0.03 -0.18 0.07 -0.00 -0.00 -0.00 -0.08 11 1 -0.08 0.17 0.17 -0.09 0.11 -0.10 -0.08 -0.04 -0.27 12 1 0.11 0.02 -0.05 0.06 0.04 0.02 -0.07 0.04 0.38 13 1 0.05 -0.20 -0.12 -0.01 -0.11 0.07 -0.09 0.03 -0.09 14 8 0.10 0.02 -0.07 0.30 0.19 0.06 0.19 0.02 0.05 15 6 0.01 0.05 -0.04 0.02 -0.01 -0.01 -0.00 -0.10 0.07 16 6 0.04 0.06 -0.02 0.04 -0.14 -0.04 -0.08 0.03 0.08 17 6 0.03 0.01 0.02 0.07 -0.07 -0.01 -0.10 0.07 0.01 18 6 -0.01 -0.05 0.01 0.14 0.09 0.03 -0.11 -0.03 -0.04 19 6 -0.03 0.01 0.02 0.06 -0.06 -0.04 -0.00 0.02 0.04 20 6 -0.01 0.08 -0.01 0.03 -0.14 -0.07 0.00 0.01 0.13 21 1 -0.03 0.14 -0.01 0.03 -0.25 -0.09 0.04 0.08 0.15 22 1 -0.06 0.00 0.03 0.04 -0.07 -0.04 0.09 0.05 0.00 23 1 -0.03 -0.13 0.02 0.19 0.26 0.09 -0.13 -0.07 -0.11 24 1 0.06 -0.00 0.03 0.05 -0.08 -0.03 -0.11 0.14 0.02 25 1 0.07 0.08 -0.03 0.05 -0.23 -0.09 -0.16 0.09 0.16 26 8 0.31 0.11 0.13 -0.23 -0.02 0.01 0.16 -0.11 -0.11 27 1 -0.04 0.39 -0.31 -0.26 -0.03 0.25 0.01 -0.00 -0.22 28 1 -0.09 0.02 0.10 0.09 0.23 0.03 0.16 -0.01 -0.10 13 14 15 A A A Frequencies -- 412.2069 415.3392 456.0761 Red. masses -- 3.0327 2.8443 4.4134 Frc consts -- 0.3036 0.2891 0.5409 IR Inten -- 2.1442 0.1063 1.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.01 -0.00 -0.00 0.03 -0.10 -0.02 2 6 0.02 -0.00 -0.04 0.00 0.00 -0.00 0.10 -0.06 0.15 3 6 0.01 0.01 -0.04 0.00 -0.00 -0.00 0.04 0.08 0.28 4 6 -0.03 0.03 0.21 -0.00 -0.00 0.00 -0.06 0.05 -0.06 5 6 -0.02 -0.01 -0.17 -0.00 -0.00 -0.00 -0.09 -0.01 -0.13 6 6 -0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.10 0.02 0.19 7 6 -0.01 0.03 0.21 -0.00 0.00 0.00 -0.00 0.03 -0.13 8 6 -0.00 0.01 -0.17 -0.00 0.00 -0.00 0.01 0.10 -0.05 9 1 -0.00 -0.01 -0.39 -0.00 -0.00 -0.00 0.01 0.07 -0.28 10 1 0.00 0.04 0.47 -0.00 0.00 0.01 0.07 -0.04 -0.37 11 1 -0.03 -0.02 -0.09 -0.00 0.00 -0.01 -0.11 -0.01 0.40 12 1 -0.02 -0.03 -0.35 -0.00 -0.00 -0.00 -0.09 -0.03 -0.35 13 1 -0.04 0.06 0.53 -0.00 0.00 0.01 -0.13 0.09 -0.30 14 8 0.07 0.01 0.03 0.01 -0.00 0.00 0.17 -0.01 -0.04 15 6 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 16 6 -0.03 0.01 0.03 0.05 0.19 0.06 -0.02 0.01 -0.01 17 6 -0.03 0.03 0.00 -0.05 -0.18 -0.06 -0.02 0.02 -0.01 18 6 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.05 -0.01 -0.00 19 6 -0.00 0.00 0.01 0.05 0.19 0.07 -0.02 0.01 0.02 20 6 0.00 0.01 0.04 -0.05 -0.19 -0.06 -0.02 0.01 0.02 21 1 0.01 0.03 0.05 -0.12 -0.41 -0.13 -0.04 0.03 0.01 22 1 0.03 0.01 -0.00 0.12 0.42 0.14 -0.00 0.03 0.02 23 1 -0.04 -0.03 -0.04 -0.01 -0.01 -0.01 -0.06 -0.03 -0.01 24 1 -0.03 0.06 0.01 -0.12 -0.41 -0.14 0.00 0.04 0.01 25 1 -0.05 0.02 0.05 0.12 0.43 0.15 -0.04 0.03 0.01 26 8 0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.01 -0.08 -0.07 27 1 -0.01 -0.00 -0.07 -0.04 0.03 -0.03 0.01 -0.10 -0.02 28 1 0.05 -0.01 -0.04 0.01 0.00 -0.00 -0.03 -0.18 -0.08 16 17 18 A A A Frequencies -- 475.4553 514.6846 617.4044 Red. masses -- 5.1804 4.2790 4.8458 Frc consts -- 0.6900 0.6678 1.0883 IR Inten -- 11.1359 7.8277 77.9207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.14 0.13 0.10 -0.11 0.24 0.07 0.07 2 6 -0.14 0.20 -0.05 0.04 0.03 -0.08 0.12 0.06 -0.01 3 6 -0.08 -0.06 0.15 0.01 -0.03 0.09 0.10 -0.02 -0.01 4 6 0.07 -0.06 -0.01 0.01 -0.06 0.01 0.04 -0.09 0.01 5 6 0.12 0.01 -0.06 0.02 -0.03 -0.04 0.03 -0.10 0.02 6 6 0.13 0.02 0.09 -0.02 0.01 0.05 -0.10 0.01 -0.01 7 6 0.00 -0.06 -0.06 -0.03 -0.00 -0.03 -0.05 0.03 0.00 8 6 -0.02 -0.14 -0.00 -0.03 -0.03 0.00 -0.03 0.04 -0.01 9 1 0.00 -0.15 -0.14 -0.07 -0.06 -0.09 -0.12 0.00 0.01 10 1 -0.10 0.00 -0.20 -0.05 -0.00 -0.12 0.01 -0.01 0.03 11 1 0.13 0.08 0.18 -0.02 0.05 0.07 -0.09 0.07 -0.02 12 1 0.13 -0.00 -0.19 0.06 -0.02 -0.12 0.12 -0.06 0.04 13 1 0.18 -0.16 -0.11 0.03 -0.07 -0.05 -0.01 -0.06 0.01 14 8 -0.11 0.21 0.05 -0.12 -0.03 0.02 -0.11 -0.03 0.00 15 6 -0.06 -0.18 0.00 0.13 0.25 0.13 0.16 -0.13 -0.04 16 6 -0.01 0.00 0.08 -0.03 0.01 0.03 0.04 -0.03 -0.15 17 6 -0.01 0.07 0.03 -0.09 -0.09 -0.06 0.05 0.10 -0.14 18 6 -0.02 -0.10 -0.06 -0.02 0.19 0.04 -0.21 -0.03 -0.03 19 6 0.05 0.06 0.02 -0.04 -0.12 -0.01 -0.06 0.05 0.09 20 6 0.03 -0.00 0.06 0.00 -0.02 0.09 -0.05 -0.07 0.09 21 1 0.11 0.14 0.14 -0.07 -0.24 0.01 -0.14 0.17 0.07 22 1 0.13 0.21 0.05 -0.04 -0.40 -0.15 0.14 0.27 0.08 23 1 -0.04 -0.17 -0.11 0.00 0.31 0.05 -0.19 0.00 0.08 24 1 -0.01 0.25 0.06 -0.16 -0.36 -0.15 0.27 0.27 0.02 25 1 -0.00 0.16 0.15 -0.17 -0.20 0.01 -0.04 0.15 -0.00 26 8 0.04 -0.11 -0.07 0.09 -0.08 -0.07 -0.10 0.06 0.04 27 1 -0.14 -0.00 -0.04 -0.05 -0.00 0.01 -0.14 0.06 0.27 28 1 0.20 0.22 -0.07 0.16 0.15 -0.08 0.35 0.12 0.10 19 20 21 A A A Frequencies -- 632.2387 634.5389 658.8748 Red. masses -- 6.4169 6.4363 4.8886 Frc consts -- 1.5113 1.5269 1.2504 IR Inten -- 2.9411 2.8648 21.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.05 0.01 -0.01 0.05 -0.20 0.08 2 6 0.02 0.01 0.01 -0.01 -0.03 -0.01 -0.08 0.06 0.25 3 6 -0.01 -0.14 0.01 -0.01 -0.00 0.01 -0.12 0.01 -0.05 4 6 -0.26 -0.20 0.01 -0.02 0.01 0.00 0.00 0.08 -0.08 5 6 -0.22 0.26 -0.02 -0.02 0.03 -0.01 0.02 0.08 0.04 6 6 0.01 0.15 -0.02 0.01 0.01 0.01 0.12 -0.02 -0.07 7 6 0.28 0.21 -0.01 0.03 0.01 -0.01 -0.03 -0.09 0.05 8 6 0.20 -0.24 0.02 0.02 -0.01 0.01 -0.04 -0.09 -0.05 9 1 0.04 -0.31 0.04 0.02 -0.01 -0.01 0.06 -0.03 0.13 10 1 0.15 0.31 -0.00 0.02 0.01 -0.02 -0.14 0.01 0.30 11 1 -0.04 -0.26 0.03 0.00 -0.03 0.00 0.12 0.00 0.03 12 1 -0.05 0.33 -0.00 -0.03 0.02 -0.03 -0.10 0.06 0.31 13 1 -0.11 -0.30 0.04 -0.02 0.01 -0.01 0.09 0.03 0.11 14 8 -0.03 -0.01 -0.00 0.02 -0.03 -0.00 0.04 0.16 -0.04 15 6 0.03 -0.01 -0.01 -0.05 -0.03 0.14 0.13 -0.01 -0.00 16 6 -0.00 0.01 -0.04 0.22 -0.13 0.22 0.07 0.08 -0.08 17 6 -0.01 0.01 -0.01 0.24 -0.00 -0.21 0.04 -0.02 -0.13 18 6 -0.04 0.00 0.01 0.06 0.04 -0.14 -0.11 0.10 0.03 19 6 0.01 -0.01 0.03 -0.23 0.14 -0.24 -0.05 -0.05 0.05 20 6 0.01 -0.01 0.00 -0.23 0.01 0.19 0.01 0.03 0.09 21 1 -0.02 0.02 -0.01 -0.05 -0.09 0.27 -0.13 -0.06 -0.00 22 1 0.03 0.01 0.02 -0.14 0.11 -0.31 -0.00 -0.27 -0.08 23 1 -0.03 0.01 -0.00 0.05 -0.10 0.25 -0.13 -0.01 0.06 24 1 0.04 0.01 0.01 0.05 0.05 -0.31 0.10 -0.28 -0.14 25 1 -0.02 0.02 -0.02 0.11 -0.14 0.28 -0.06 -0.05 -0.07 26 8 -0.01 0.01 0.00 0.02 0.01 0.03 -0.03 -0.07 -0.08 27 1 -0.00 -0.00 0.02 0.03 0.00 -0.02 -0.01 -0.08 -0.06 28 1 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.00 -0.36 -0.06 22 23 24 A A A Frequencies -- 697.9012 705.7620 712.2007 Red. masses -- 2.0589 3.0313 1.6452 Frc consts -- 0.5908 0.8896 0.4917 IR Inten -- 40.4011 63.9085 80.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 2 6 -0.01 -0.02 -0.04 0.04 0.08 0.18 0.00 0.00 0.01 3 6 -0.03 -0.00 -0.10 0.12 -0.02 -0.02 0.01 -0.00 -0.00 4 6 -0.01 0.04 0.09 0.03 -0.14 -0.04 0.00 -0.01 -0.00 5 6 -0.00 0.01 -0.16 0.03 -0.13 -0.01 0.00 -0.01 -0.00 6 6 0.03 0.00 0.09 -0.13 0.02 -0.06 -0.01 0.00 -0.00 7 6 -0.01 -0.04 -0.15 0.03 0.10 -0.03 0.00 0.01 -0.00 8 6 -0.01 -0.01 0.10 0.04 0.08 -0.05 0.00 0.01 -0.00 9 1 0.01 0.03 0.49 -0.08 0.06 0.30 -0.00 0.01 0.01 10 1 -0.04 0.00 0.08 0.14 0.05 0.41 0.01 0.00 0.02 11 1 0.02 0.05 0.59 -0.13 0.07 0.34 -0.01 0.00 0.01 12 1 -0.05 0.02 0.10 0.19 -0.02 0.43 0.01 -0.00 0.02 13 1 0.01 0.06 0.53 -0.05 -0.05 0.31 -0.00 -0.00 0.01 14 8 0.02 -0.02 0.01 -0.08 0.08 -0.03 -0.00 0.00 -0.00 15 6 0.02 -0.00 -0.00 -0.06 0.02 0.01 -0.03 -0.08 -0.03 16 6 0.01 0.00 -0.02 -0.02 -0.01 0.06 0.02 0.06 0.02 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.06 -0.04 -0.13 -0.04 18 6 -0.02 0.00 0.00 0.06 -0.01 -0.01 0.02 0.06 0.02 19 6 0.00 -0.01 0.01 -0.01 0.03 -0.05 -0.04 -0.12 -0.05 20 6 0.00 -0.00 0.01 -0.02 0.02 -0.04 0.02 0.06 0.01 21 1 -0.01 0.01 0.00 0.02 -0.06 -0.03 0.12 0.45 0.14 22 1 0.02 -0.00 0.01 -0.08 -0.02 -0.03 0.04 0.18 0.06 23 1 -0.02 0.01 0.01 0.04 -0.08 -0.03 0.16 0.55 0.19 24 1 0.03 0.00 -0.00 -0.11 -0.03 0.00 0.05 0.18 0.07 25 1 -0.01 0.01 -0.01 0.01 -0.07 0.02 0.14 0.47 0.16 26 8 -0.00 0.02 0.02 0.02 -0.06 -0.07 -0.00 0.00 -0.00 27 1 0.00 0.01 0.00 -0.02 -0.05 -0.01 0.00 -0.00 0.01 28 1 0.02 0.02 0.02 -0.10 -0.11 -0.09 0.01 -0.01 -0.00 25 26 27 A A A Frequencies -- 754.1675 790.8256 826.4500 Red. masses -- 2.3377 2.1942 4.0277 Frc consts -- 0.7834 0.8085 1.6208 IR Inten -- 86.3288 20.2023 35.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 -0.04 0.00 0.06 -0.04 0.26 0.03 0.08 2 6 0.03 -0.05 0.07 0.01 -0.03 -0.10 0.15 0.03 0.09 3 6 -0.04 0.01 0.08 -0.00 0.01 0.16 -0.00 -0.00 -0.07 4 6 -0.02 0.06 -0.08 -0.00 0.02 -0.07 -0.02 0.05 0.01 5 6 -0.02 0.07 0.01 -0.01 0.02 -0.00 -0.04 0.09 -0.00 6 6 0.06 -0.02 -0.07 0.01 -0.01 -0.09 0.06 0.00 0.04 7 6 -0.03 -0.06 0.02 -0.00 -0.01 0.01 -0.07 -0.08 0.01 8 6 -0.03 -0.05 -0.06 -0.00 -0.01 -0.06 -0.04 -0.08 0.02 9 1 0.02 -0.02 0.06 0.01 0.00 -0.02 -0.03 -0.08 0.05 10 1 -0.10 0.02 0.33 -0.02 0.03 0.40 -0.18 -0.02 -0.14 11 1 0.06 0.00 0.22 0.01 0.02 0.36 0.06 -0.00 -0.17 12 1 -0.12 0.07 0.36 -0.05 0.05 0.46 -0.12 0.03 -0.17 13 1 0.01 0.06 0.10 -0.00 0.03 0.07 0.04 0.01 0.02 14 8 0.01 -0.06 -0.02 0.02 -0.06 0.01 -0.03 -0.03 -0.02 15 6 0.02 0.13 0.04 -0.03 -0.14 -0.05 -0.03 -0.10 -0.03 16 6 -0.03 -0.09 0.00 0.01 0.05 0.01 -0.04 -0.01 0.09 17 6 -0.01 0.01 0.03 -0.00 0.00 -0.01 -0.08 -0.02 0.14 18 6 -0.01 -0.10 -0.04 0.01 0.08 0.03 0.11 0.03 0.02 19 6 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.09 0.08 -0.13 20 6 -0.02 -0.08 -0.03 0.02 0.04 0.02 -0.04 0.08 -0.13 21 1 0.03 0.05 0.03 0.01 0.03 0.01 -0.00 0.11 -0.11 22 1 0.11 0.41 0.13 -0.06 -0.31 -0.10 -0.35 -0.13 -0.09 23 1 0.10 0.29 0.08 -0.09 -0.29 -0.11 0.01 -0.29 -0.07 24 1 0.07 0.43 0.15 -0.08 -0.32 -0.11 -0.28 -0.15 0.01 25 1 0.02 0.06 0.05 -0.00 0.01 -0.00 0.03 0.08 0.10 26 8 0.02 -0.02 -0.02 -0.01 0.04 0.05 -0.02 -0.02 -0.06 27 1 -0.06 0.01 0.10 -0.02 0.05 0.05 -0.15 0.03 0.25 28 1 -0.01 0.08 -0.05 0.10 0.18 0.05 0.36 -0.02 0.01 28 29 30 A A A Frequencies -- 855.7195 858.4775 865.5801 Red. masses -- 1.2562 1.2560 3.6635 Frc consts -- 0.5420 0.5454 1.6172 IR Inten -- 1.7050 0.0140 12.0493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.08 0.27 -0.15 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.08 0.24 3 6 0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.02 -0.11 4 6 -0.00 0.01 0.08 0.00 -0.00 0.00 -0.00 0.03 -0.01 5 6 -0.00 0.01 0.06 0.00 -0.00 -0.00 -0.01 0.02 0.02 6 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.06 7 6 -0.00 -0.01 -0.07 0.00 0.00 -0.00 0.01 -0.00 0.01 8 6 -0.00 -0.01 -0.08 0.00 0.00 -0.00 0.00 0.01 -0.00 9 1 -0.01 0.03 0.46 0.00 0.00 -0.01 0.00 0.03 0.16 10 1 -0.01 0.05 0.53 0.00 0.00 0.02 0.01 -0.02 -0.18 11 1 0.00 0.01 0.06 -0.00 0.00 0.02 0.01 -0.06 -0.30 12 1 0.00 -0.04 -0.44 0.00 -0.00 0.01 -0.04 -0.02 -0.23 13 1 -0.00 -0.03 -0.52 0.00 -0.00 -0.01 -0.03 0.05 0.12 14 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.08 -0.04 16 6 0.00 0.00 -0.00 -0.02 -0.07 -0.03 0.01 -0.02 -0.02 17 6 0.00 0.00 -0.00 -0.02 -0.06 -0.02 0.02 0.01 -0.05 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.07 0.00 19 6 0.00 -0.00 0.00 0.02 0.07 0.02 0.07 -0.03 0.08 20 6 0.00 -0.00 0.00 0.02 0.07 0.02 0.02 -0.03 0.09 21 1 0.00 0.00 0.00 -0.12 -0.46 -0.15 0.06 0.07 0.14 22 1 0.00 0.00 0.00 -0.13 -0.45 -0.15 0.13 -0.26 -0.06 23 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.12 -0.26 -0.17 24 1 0.00 -0.00 -0.00 0.13 0.44 0.15 0.02 -0.11 -0.07 25 1 -0.00 -0.00 -0.00 0.13 0.46 0.16 0.07 0.24 0.08 26 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 27 1 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.15 0.04 0.27 28 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.22 0.22 -0.14 31 32 33 A A A Frequencies -- 939.7878 955.6962 988.7610 Red. masses -- 1.4878 1.4926 1.3802 Frc consts -- 0.7742 0.8032 0.7950 IR Inten -- 2.3235 0.7088 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 2 6 -0.01 0.01 -0.02 -0.01 0.01 -0.05 0.00 0.00 -0.00 3 6 -0.01 0.00 -0.00 -0.00 0.01 0.07 0.00 0.00 0.00 4 6 -0.00 -0.00 0.02 0.01 -0.01 -0.11 0.00 0.00 -0.00 5 6 0.01 -0.01 -0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.02 -0.01 0.01 0.09 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 8 6 0.00 0.00 0.02 0.00 -0.01 -0.09 0.00 -0.00 -0.00 9 1 0.01 -0.01 -0.13 -0.02 0.03 0.49 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.07 -0.00 -0.00 -0.00 11 1 -0.00 0.02 0.14 0.00 -0.05 -0.53 -0.00 0.00 -0.00 12 1 0.02 0.00 0.06 -0.00 -0.02 -0.18 0.00 0.00 0.00 13 1 -0.00 -0.02 -0.13 0.01 0.04 0.59 -0.00 0.00 -0.00 14 8 0.00 0.02 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 15 6 0.02 0.08 0.03 0.01 0.02 0.01 0.00 0.01 0.00 16 6 -0.03 -0.10 -0.04 -0.01 -0.02 -0.01 0.02 0.08 0.03 17 6 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.03 -0.09 -0.03 18 6 0.03 0.08 0.03 0.01 0.02 0.01 0.00 0.02 0.01 19 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.07 0.03 20 6 -0.03 -0.09 -0.03 -0.01 -0.02 -0.01 -0.02 -0.09 -0.03 21 1 0.13 0.48 0.15 0.02 0.10 0.02 0.12 0.47 0.14 22 1 0.01 0.03 0.01 -0.01 0.02 0.00 -0.11 -0.40 -0.13 23 1 -0.14 -0.50 -0.15 -0.03 -0.10 -0.03 -0.03 -0.11 -0.04 24 1 -0.01 -0.09 -0.03 -0.00 -0.01 0.00 0.14 0.50 0.17 25 1 0.15 0.52 0.17 0.03 0.11 0.04 -0.12 -0.42 -0.14 26 8 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.00 -0.00 27 1 0.04 -0.03 -0.07 0.04 -0.01 -0.07 0.01 -0.01 -0.01 28 1 -0.05 -0.07 0.01 0.02 -0.01 0.01 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 995.7672 1000.2690 1009.2361 Red. masses -- 1.4222 4.4823 1.3185 Frc consts -- 0.8309 2.6423 0.7912 IR Inten -- 0.2312 64.8902 0.5847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.13 -0.06 -0.03 -0.01 -0.00 0.01 2 6 0.03 0.02 -0.01 0.29 0.15 -0.03 0.00 0.00 -0.01 3 6 0.03 0.00 0.01 0.20 0.01 -0.00 0.00 0.00 0.00 4 6 -0.00 0.01 0.08 0.03 0.05 -0.03 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.10 -0.05 0.13 0.02 -0.00 0.00 -0.00 6 6 0.01 0.00 0.03 -0.05 0.04 -0.02 -0.00 0.00 0.00 7 6 -0.01 -0.00 0.08 -0.14 -0.15 -0.01 -0.00 -0.00 -0.00 8 6 -0.00 -0.02 -0.10 0.03 -0.14 0.04 0.00 -0.00 0.00 9 1 -0.04 0.02 0.54 0.01 -0.18 -0.17 0.00 -0.00 -0.00 10 1 -0.03 -0.04 -0.42 -0.26 -0.06 0.11 -0.00 0.00 0.01 11 1 0.01 -0.00 -0.17 -0.05 0.16 0.06 -0.00 0.00 -0.02 12 1 -0.02 0.06 0.54 -0.04 0.12 -0.18 0.00 0.00 0.01 13 1 -0.02 -0.01 -0.39 -0.07 0.14 0.11 -0.00 0.00 0.01 14 8 -0.01 0.00 0.00 -0.08 0.01 0.01 -0.00 0.00 0.00 15 6 -0.01 0.00 -0.00 -0.08 0.00 -0.02 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.01 -0.04 0.04 -0.06 -0.01 -0.02 -0.02 17 6 0.00 0.00 -0.01 0.03 -0.00 -0.04 0.02 0.07 0.02 18 6 0.01 -0.00 -0.00 0.08 -0.01 -0.02 -0.01 -0.09 -0.03 19 6 0.00 -0.00 0.01 0.04 -0.04 0.05 0.03 0.08 0.03 20 6 -0.00 -0.00 0.01 -0.04 -0.02 0.11 -0.02 -0.05 -0.01 21 1 -0.00 -0.01 0.01 -0.03 -0.08 0.12 0.07 0.29 0.10 22 1 0.01 0.00 0.01 0.10 0.01 0.04 -0.15 -0.50 -0.16 23 1 0.01 -0.01 -0.00 0.08 -0.05 -0.06 0.16 0.52 0.18 24 1 0.01 0.00 -0.01 0.03 0.03 -0.04 -0.12 -0.41 -0.15 25 1 -0.00 0.01 -0.01 -0.01 0.02 -0.09 0.04 0.19 0.06 26 8 -0.00 -0.00 0.00 -0.01 -0.00 0.04 0.00 -0.00 -0.01 27 1 0.02 -0.01 -0.04 0.16 -0.07 -0.31 0.01 -0.01 -0.01 28 1 -0.04 -0.01 0.00 -0.45 -0.19 -0.05 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1016.9594 1018.4667 1021.0385 Red. masses -- 1.4112 4.9918 5.9614 Frc consts -- 0.8599 3.0507 3.6617 IR Inten -- 1.3659 3.4557 14.7284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.02 -0.00 0.02 0.07 0.02 0.03 2 6 -0.01 -0.00 -0.00 0.03 0.01 -0.01 -0.13 -0.06 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.08 -0.00 0.00 4 6 0.03 0.03 -0.03 -0.17 -0.22 -0.00 0.13 0.18 -0.01 5 6 -0.00 0.00 0.07 -0.01 0.03 0.04 0.03 -0.08 0.00 6 6 -0.04 -0.01 -0.10 0.28 -0.04 -0.04 -0.21 0.01 0.00 7 6 0.01 0.02 0.10 -0.02 -0.01 0.04 0.07 0.09 -0.01 8 6 0.01 -0.04 -0.05 -0.10 0.25 -0.05 0.07 -0.17 0.01 9 1 -0.01 -0.02 0.33 -0.09 0.29 0.13 0.04 -0.19 0.04 10 1 0.01 -0.05 -0.54 -0.02 -0.03 -0.25 0.11 0.06 -0.01 11 1 -0.05 0.05 0.58 0.28 -0.01 0.29 -0.22 -0.04 -0.02 12 1 0.00 -0.05 -0.42 -0.02 -0.02 -0.24 0.00 -0.08 0.05 13 1 0.02 0.05 0.17 -0.12 -0.26 0.15 0.14 0.18 -0.05 14 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 15 6 0.01 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.01 0.01 16 6 0.01 -0.01 0.02 -0.10 0.09 -0.15 -0.15 0.13 -0.23 17 6 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 18 6 -0.03 0.00 0.00 0.20 -0.05 -0.01 0.30 -0.07 -0.01 19 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.03 20 6 0.01 0.00 -0.02 -0.10 -0.02 0.17 -0.14 -0.03 0.23 21 1 0.02 0.02 -0.02 -0.10 -0.05 0.17 -0.16 -0.06 0.23 22 1 0.00 -0.01 -0.01 -0.03 0.03 0.02 -0.07 0.06 0.03 23 1 -0.02 0.02 -0.00 0.20 -0.08 -0.02 0.30 -0.13 -0.01 24 1 -0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 0.06 0.02 25 1 0.02 0.00 0.02 -0.11 0.05 -0.17 -0.18 0.08 -0.25 26 8 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.03 27 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.08 0.03 0.14 28 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 0.21 0.09 0.05 40 41 42 A A A Frequencies -- 1036.3720 1048.0089 1051.0975 Red. masses -- 4.9922 2.0638 2.3663 Frc consts -- 3.1592 1.3355 1.5403 IR Inten -- 116.3469 3.3931 23.9943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.14 0.34 0.00 0.01 0.02 0.06 -0.07 -0.14 2 6 0.00 -0.01 -0.07 -0.06 -0.03 0.00 -0.02 -0.01 0.03 3 6 0.01 -0.00 0.04 -0.02 -0.01 0.00 -0.02 0.00 -0.01 4 6 0.01 0.01 -0.03 0.04 -0.08 0.01 0.00 -0.02 0.01 5 6 -0.00 0.01 0.02 0.01 0.17 -0.02 0.00 0.01 -0.01 6 6 -0.01 -0.00 -0.01 -0.13 0.02 -0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.01 -0.03 -0.16 0.02 0.00 -0.01 0.00 8 6 0.00 -0.01 -0.02 0.05 0.08 -0.01 0.00 0.02 0.00 9 1 -0.01 -0.01 0.09 0.41 0.23 0.03 0.06 0.04 -0.02 10 1 0.00 -0.01 -0.05 0.28 -0.40 0.01 0.05 -0.05 0.01 11 1 -0.01 -0.01 0.04 -0.15 0.01 -0.00 -0.02 -0.00 -0.01 12 1 -0.01 -0.01 -0.09 0.35 0.32 -0.01 0.05 0.04 0.02 13 1 -0.01 0.04 0.16 0.30 -0.28 0.01 0.06 -0.06 -0.05 14 8 -0.00 -0.03 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 15 6 -0.11 -0.02 0.03 0.01 0.00 0.01 0.03 0.02 -0.01 16 6 -0.04 0.02 0.05 -0.00 0.01 -0.02 -0.02 -0.03 0.09 17 6 0.09 0.04 -0.22 -0.00 -0.01 0.02 -0.01 0.05 -0.12 18 6 0.05 -0.02 0.03 -0.01 -0.00 0.01 0.11 -0.02 -0.03 19 6 0.02 -0.07 0.16 -0.01 0.01 -0.02 0.02 -0.06 0.15 20 6 0.01 0.05 -0.10 0.00 -0.00 0.01 -0.05 0.03 -0.06 21 1 -0.14 -0.01 -0.19 0.04 -0.02 0.03 -0.39 0.19 -0.23 22 1 -0.21 0.01 0.34 0.01 0.01 -0.04 -0.25 -0.03 0.33 23 1 0.06 -0.10 0.16 -0.01 -0.01 0.02 0.12 -0.01 -0.12 24 1 -0.00 0.13 -0.27 0.04 -0.02 0.04 -0.36 0.20 -0.30 25 1 -0.33 -0.07 0.17 0.02 0.00 -0.03 -0.23 0.02 0.24 26 8 0.06 -0.08 -0.23 0.01 -0.00 -0.02 -0.03 0.03 0.10 27 1 -0.05 -0.05 0.06 -0.02 0.01 0.04 0.00 0.03 0.02 28 1 0.02 0.15 0.30 0.08 0.04 0.02 0.09 -0.06 -0.14 43 44 45 A A A Frequencies -- 1102.8833 1106.2812 1178.0015 Red. masses -- 1.6608 1.5977 1.1321 Frc consts -- 1.1902 1.1521 0.9256 IR Inten -- 7.4844 5.9077 0.6310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.01 0.01 -0.01 -0.01 0.00 -0.00 2 6 0.01 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 3 6 0.02 -0.01 -0.01 -0.04 0.06 -0.00 0.01 -0.00 -0.00 4 6 0.02 0.00 0.00 -0.11 -0.03 -0.00 -0.00 0.00 -0.00 5 6 -0.01 0.01 -0.00 0.06 -0.09 0.01 -0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.09 -0.01 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.05 -0.03 0.00 -0.00 -0.00 0.00 8 6 -0.02 0.01 0.00 0.10 -0.05 0.00 0.00 -0.00 0.00 9 1 -0.10 -0.03 -0.02 0.56 0.14 0.02 -0.01 -0.01 -0.00 10 1 0.03 -0.01 0.01 -0.25 0.11 -0.03 0.01 -0.01 0.00 11 1 -0.01 -0.08 0.01 0.07 0.54 -0.05 0.00 0.02 -0.00 12 1 -0.05 0.00 0.00 0.25 -0.01 -0.00 -0.01 -0.00 -0.00 13 1 0.05 -0.02 -0.02 -0.36 0.15 -0.00 -0.01 0.01 -0.00 14 8 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 15 6 -0.01 -0.01 0.05 0.00 -0.01 0.00 0.01 -0.00 0.00 16 6 -0.11 0.04 -0.03 -0.02 0.01 -0.00 0.01 0.00 -0.01 17 6 0.06 0.01 -0.07 0.01 0.00 -0.01 -0.04 0.02 -0.02 18 6 0.00 -0.03 0.08 0.00 -0.00 0.01 0.00 -0.02 0.07 19 6 -0.05 0.03 -0.04 -0.01 0.01 -0.01 0.04 -0.00 -0.03 20 6 0.10 -0.02 -0.05 0.02 -0.00 -0.01 -0.01 0.01 -0.01 21 1 0.45 -0.15 0.12 0.07 -0.03 0.02 -0.17 0.07 -0.09 22 1 -0.27 0.04 0.09 -0.05 0.01 0.02 0.41 -0.03 -0.27 23 1 -0.00 -0.17 0.52 0.00 -0.03 0.08 -0.01 -0.21 0.64 24 1 0.24 -0.07 0.01 0.03 -0.01 0.00 -0.40 0.18 -0.19 25 1 -0.43 0.07 0.18 -0.08 0.01 0.04 0.12 -0.01 -0.08 26 8 -0.01 0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 0.01 0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 -0.03 28 1 0.06 -0.00 -0.09 -0.02 -0.00 -0.01 0.01 0.03 0.01 46 47 48 A A A Frequencies -- 1182.3567 1196.5820 1200.0406 Red. masses -- 1.1346 1.1781 1.2229 Frc consts -- 0.9345 0.9938 1.0376 IR Inten -- 9.8812 23.9790 52.6875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.01 0.01 0.00 2 6 -0.02 -0.01 0.00 0.03 0.01 -0.01 -0.04 -0.01 0.01 3 6 0.02 0.00 -0.00 -0.04 0.00 0.00 0.05 -0.00 -0.00 4 6 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.05 0.03 -0.01 5 6 -0.04 -0.01 0.00 -0.02 -0.02 0.00 0.05 0.02 0.00 6 6 0.01 0.07 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 7 6 0.04 -0.04 0.00 0.00 0.02 -0.00 0.01 -0.03 0.00 8 6 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 9 1 -0.27 -0.12 -0.00 0.15 0.07 0.01 -0.35 -0.15 -0.01 10 1 0.44 -0.35 0.04 -0.05 0.05 -0.01 0.17 -0.15 0.02 11 1 0.09 0.66 -0.06 0.00 0.05 -0.00 -0.00 -0.09 0.01 12 1 -0.33 -0.14 0.01 -0.20 -0.09 0.01 0.46 0.20 -0.02 13 1 0.02 -0.02 0.00 0.20 -0.14 0.01 -0.41 0.29 -0.01 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.05 0.01 -0.00 0.05 -0.01 -0.00 16 6 -0.00 -0.00 -0.00 0.04 -0.00 -0.03 0.03 -0.00 -0.01 17 6 0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.03 0.01 0.00 18 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.02 -0.01 0.04 -0.03 0.01 0.00 20 6 -0.00 0.00 -0.00 0.03 -0.02 0.02 0.03 -0.01 0.01 21 1 -0.01 0.01 -0.00 0.41 -0.18 0.21 0.17 -0.07 0.08 22 1 -0.01 0.00 0.00 -0.29 0.01 0.20 -0.25 0.03 0.14 23 1 0.00 0.01 -0.02 -0.01 -0.00 0.02 0.00 0.00 -0.01 24 1 0.02 -0.01 0.01 -0.35 0.16 -0.19 -0.24 0.10 -0.10 25 1 -0.01 0.00 0.00 0.42 -0.04 -0.27 0.16 -0.01 -0.09 26 8 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 27 1 -0.00 0.00 -0.00 -0.05 0.02 0.10 0.04 -0.02 -0.09 28 1 0.03 0.03 0.01 -0.02 -0.12 -0.09 0.01 0.13 0.10 49 50 51 A A A Frequencies -- 1207.2243 1225.8220 1234.6345 Red. masses -- 1.2746 2.1036 2.5757 Frc consts -- 1.0945 1.8624 2.3132 IR Inten -- 18.6959 33.9026 298.6137 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.08 -0.06 -0.03 -0.05 0.00 0.01 2 6 0.01 0.01 -0.05 -0.08 -0.03 0.04 -0.19 -0.05 -0.04 3 6 -0.03 0.02 0.01 0.11 -0.01 -0.01 0.25 -0.05 0.01 4 6 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.04 -0.02 -0.00 5 6 0.03 -0.00 0.00 -0.02 0.02 -0.00 -0.07 0.05 -0.01 6 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 7 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.08 -0.03 0.00 8 6 -0.02 -0.01 -0.00 0.02 0.00 0.00 0.06 0.02 -0.00 9 1 -0.18 -0.07 0.01 -0.05 -0.03 -0.01 0.04 0.01 -0.00 10 1 0.15 -0.11 0.01 -0.15 0.06 -0.01 -0.35 0.17 -0.02 11 1 -0.00 -0.04 0.00 0.01 0.01 -0.00 0.02 0.05 -0.00 12 1 0.26 0.09 -0.00 -0.00 0.02 -0.01 -0.36 -0.07 -0.00 13 1 -0.12 0.08 -0.00 -0.13 0.09 -0.01 -0.12 0.11 0.01 14 8 0.00 0.01 0.01 0.01 0.01 -0.01 0.01 0.03 0.01 15 6 -0.09 0.02 -0.00 -0.20 0.05 0.08 0.10 -0.01 0.00 16 6 -0.02 0.01 0.01 -0.01 0.01 -0.03 0.02 -0.00 -0.01 17 6 0.03 -0.00 -0.02 0.04 0.01 -0.05 -0.03 0.00 0.02 18 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 19 6 0.03 -0.01 0.01 0.07 -0.03 0.03 -0.03 0.02 -0.02 20 6 -0.02 0.01 -0.00 -0.05 0.02 -0.03 0.02 -0.01 0.00 21 1 0.01 -0.01 0.02 0.06 -0.02 0.04 -0.06 0.04 -0.04 22 1 0.17 -0.03 -0.08 0.16 -0.04 -0.03 -0.13 0.03 0.04 23 1 -0.01 -0.01 0.03 -0.01 0.03 -0.08 0.01 -0.00 -0.00 24 1 0.12 -0.04 0.02 0.24 -0.08 0.04 -0.11 0.04 -0.02 25 1 0.03 -0.01 -0.03 0.29 0.00 -0.22 -0.05 0.01 0.04 26 8 0.03 0.02 0.00 -0.01 0.00 0.01 0.04 0.02 -0.02 27 1 -0.24 0.12 0.55 0.04 -0.01 -0.13 -0.25 0.12 0.57 28 1 -0.15 -0.48 -0.35 0.71 0.26 0.07 -0.05 -0.22 -0.18 52 53 54 A A A Frequencies -- 1308.7256 1329.3601 1348.9669 Red. masses -- 3.0722 5.1132 1.8731 Frc consts -- 3.1003 5.3239 2.0083 IR Inten -- 4.9648 21.2744 2.6964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 -0.00 -0.03 0.00 -0.00 -0.07 0.02 0.00 2 6 0.07 0.02 0.00 -0.04 -0.01 0.01 0.02 0.01 0.01 3 6 -0.04 -0.01 0.00 0.04 0.37 -0.03 -0.01 0.02 -0.00 4 6 -0.02 0.01 -0.00 0.14 -0.14 0.02 -0.02 0.01 -0.00 5 6 0.02 -0.01 0.00 -0.21 -0.11 0.01 0.01 -0.01 0.00 6 6 -0.00 -0.01 0.00 0.03 0.19 -0.02 -0.00 -0.02 0.00 7 6 0.00 0.01 -0.00 0.18 -0.16 0.02 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.17 -0.09 0.01 0.02 0.00 0.00 9 1 0.01 0.01 0.00 -0.18 -0.09 -0.00 -0.08 -0.04 0.00 10 1 0.06 -0.03 0.00 -0.40 0.28 -0.03 -0.03 0.03 -0.00 11 1 0.00 0.01 -0.00 -0.03 -0.21 0.02 0.01 0.05 -0.01 12 1 0.04 0.00 0.00 0.44 0.15 -0.00 0.07 0.02 -0.00 13 1 0.03 -0.02 0.00 0.19 -0.18 0.02 0.09 -0.08 0.01 14 8 -0.01 -0.02 -0.00 0.03 -0.03 -0.01 0.00 -0.01 -0.00 15 6 0.07 -0.10 0.24 0.02 -0.01 0.01 0.02 -0.00 0.00 16 6 0.10 0.01 -0.10 0.01 -0.00 -0.01 -0.12 0.02 0.05 17 6 -0.12 0.05 -0.06 -0.01 0.00 -0.00 0.07 -0.03 0.03 18 6 0.00 -0.04 0.11 0.00 -0.00 0.01 0.00 0.04 -0.13 19 6 0.09 0.01 -0.10 0.00 0.00 -0.01 -0.08 0.01 0.03 20 6 -0.07 0.04 -0.07 -0.00 0.00 -0.00 0.14 -0.05 0.04 21 1 -0.26 0.13 -0.16 -0.02 0.01 -0.01 -0.45 0.20 -0.26 22 1 -0.38 0.05 0.19 -0.04 0.01 0.02 -0.16 0.02 0.08 23 1 0.01 0.04 -0.12 0.00 0.00 -0.01 -0.01 -0.09 0.28 24 1 0.23 -0.11 0.11 -0.00 -0.00 0.00 0.10 -0.04 0.04 25 1 0.14 0.00 -0.13 -0.02 0.00 0.01 0.43 -0.02 -0.31 26 8 0.02 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.01 0.01 27 1 0.01 -0.01 -0.03 -0.04 0.02 0.06 0.00 -0.00 0.00 28 1 0.33 -0.29 -0.44 0.02 0.05 0.02 0.35 -0.08 -0.20 55 56 57 A A A Frequencies -- 1357.5902 1389.5979 1396.1525 Red. masses -- 1.4680 1.2813 1.6526 Frc consts -- 1.5941 1.4577 1.8980 IR Inten -- 6.4333 5.3104 27.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.07 0.05 0.04 -0.14 -0.13 -0.04 2 6 0.01 0.00 -0.01 0.01 0.01 0.00 0.09 0.04 0.02 3 6 -0.00 -0.07 0.01 0.00 -0.01 0.00 -0.03 -0.01 -0.00 4 6 0.09 -0.03 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 5 6 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 6 6 0.02 0.09 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 8 6 -0.12 -0.02 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.00 9 1 0.49 0.24 -0.01 0.05 0.02 -0.00 0.10 0.04 -0.00 10 1 0.26 -0.17 0.02 0.03 -0.02 0.00 0.11 -0.06 0.01 11 1 -0.03 -0.30 0.03 0.00 -0.02 0.00 -0.00 -0.07 0.01 12 1 -0.22 -0.07 0.00 0.02 0.00 -0.00 -0.00 -0.02 0.00 13 1 -0.47 0.39 -0.03 -0.04 0.04 0.00 -0.01 0.01 -0.00 14 8 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 15 6 -0.01 -0.00 0.01 0.02 0.02 -0.06 0.03 0.02 -0.00 16 6 -0.02 0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 17 6 0.01 -0.00 -0.00 0.04 -0.02 0.03 0.01 -0.01 0.01 18 6 -0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.00 0.00 0.00 -0.06 0.00 0.03 -0.01 0.00 0.00 20 6 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 21 1 -0.09 0.04 -0.05 0.20 -0.08 0.09 0.05 -0.00 0.02 22 1 -0.04 0.00 0.03 0.24 -0.02 -0.15 0.04 -0.00 -0.03 23 1 -0.00 -0.02 0.06 0.00 0.06 -0.20 -0.00 0.02 -0.06 24 1 0.05 -0.02 0.02 -0.26 0.11 -0.11 -0.08 0.03 -0.03 25 1 0.11 -0.01 -0.07 -0.25 0.02 0.14 -0.06 0.03 0.05 26 8 -0.00 -0.00 0.01 -0.00 -0.02 0.02 0.04 0.04 -0.04 27 1 0.03 -0.01 -0.06 0.07 -0.04 -0.16 -0.27 0.15 0.61 28 1 -0.03 -0.05 -0.03 0.59 -0.26 -0.41 0.36 0.44 0.32 58 59 60 A A A Frequencies -- 1481.0822 1487.6045 1525.2411 Red. masses -- 2.1582 2.0945 2.0965 Frc consts -- 2.7893 2.7308 2.8736 IR Inten -- 26.4602 11.4420 2.3706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.03 -0.01 0.04 0.01 0.01 0.00 2 6 0.04 -0.00 -0.01 0.00 0.01 0.00 -0.04 0.00 -0.00 3 6 -0.03 -0.16 0.01 0.01 -0.01 0.00 0.13 -0.01 0.00 4 6 0.09 0.06 -0.00 -0.00 0.01 -0.00 -0.06 0.10 -0.01 5 6 -0.15 0.01 -0.00 -0.01 -0.00 0.00 -0.11 -0.08 0.01 6 6 -0.01 -0.12 0.01 0.00 -0.00 0.00 0.09 -0.03 0.00 7 6 0.14 -0.02 0.00 0.00 0.00 -0.00 -0.09 0.12 -0.01 8 6 -0.07 0.07 -0.01 -0.01 -0.00 0.00 -0.09 -0.09 0.01 9 1 0.08 0.15 -0.01 0.03 0.02 -0.00 0.42 0.11 -0.01 10 1 -0.29 0.32 -0.03 0.01 -0.00 0.00 0.40 -0.24 0.03 11 1 0.09 0.63 -0.06 0.01 0.02 -0.00 0.12 0.02 -0.00 12 1 0.40 0.25 -0.02 0.04 0.01 -0.00 0.44 0.14 -0.01 13 1 -0.05 0.18 -0.02 0.00 0.01 0.00 0.42 -0.25 0.02 14 8 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.01 0.01 0.05 -0.15 -0.02 0.00 0.00 16 6 -0.00 0.00 -0.00 0.08 -0.04 0.05 0.01 0.00 -0.01 17 6 0.00 -0.00 -0.00 -0.13 0.03 0.02 0.01 -0.01 0.01 18 6 0.00 -0.00 0.00 0.01 0.04 -0.13 -0.01 0.00 0.01 19 6 -0.00 0.00 0.00 0.12 -0.04 0.01 0.01 0.00 -0.02 20 6 0.00 0.00 -0.00 -0.08 0.01 0.05 0.01 -0.01 0.01 21 1 0.00 0.00 -0.00 0.13 -0.09 0.17 -0.06 0.02 -0.02 22 1 0.02 -0.00 -0.01 -0.25 -0.01 0.26 -0.05 0.01 0.02 23 1 0.00 0.01 -0.02 -0.00 -0.20 0.59 -0.01 0.01 -0.02 24 1 -0.01 0.00 -0.01 0.29 -0.16 0.24 -0.05 0.02 -0.02 25 1 0.01 0.00 -0.01 -0.11 -0.03 0.18 -0.04 0.01 0.02 26 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 -0.01 0.01 0.03 0.00 -0.00 -0.01 0.01 -0.00 -0.02 28 1 -0.00 0.02 0.03 0.30 -0.05 -0.10 -0.07 -0.02 0.00 61 62 63 A A A Frequencies -- 1529.5887 1613.2339 1621.6600 Red. masses -- 2.1753 5.1227 5.3401 Frc consts -- 2.9986 7.8549 8.2741 IR Inten -- 6.8734 25.0506 1.1701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 2 6 -0.01 0.00 -0.00 0.04 -0.05 -0.01 -0.00 0.01 0.00 3 6 0.02 0.00 0.00 -0.05 -0.25 0.02 0.01 0.00 -0.00 4 6 -0.01 0.01 -0.00 -0.06 0.18 -0.02 -0.01 -0.00 -0.00 5 6 -0.01 -0.01 0.00 -0.12 -0.20 0.02 0.02 0.01 -0.00 6 6 0.01 -0.00 0.00 0.07 0.34 -0.03 -0.01 -0.01 0.00 7 6 -0.01 0.01 -0.00 -0.02 -0.18 0.02 0.02 -0.00 0.00 8 6 -0.01 -0.01 0.00 0.16 0.15 -0.01 -0.02 -0.00 0.00 9 1 0.05 0.01 -0.00 -0.31 -0.04 0.00 0.02 0.01 -0.00 10 1 0.05 -0.03 0.00 -0.17 -0.09 0.01 -0.01 0.02 -0.00 11 1 0.01 -0.00 0.00 -0.04 -0.54 0.05 -0.01 0.02 -0.00 12 1 0.05 0.01 -0.00 0.29 -0.05 0.01 -0.03 -0.01 0.00 13 1 0.06 -0.04 0.00 0.33 -0.09 0.00 -0.01 -0.00 0.00 14 8 0.00 -0.00 -0.00 -0.03 0.05 0.01 0.00 -0.01 -0.00 15 6 0.13 -0.04 0.00 0.00 0.00 -0.01 0.00 0.10 -0.29 16 6 -0.07 -0.01 0.09 -0.01 -0.00 0.01 -0.10 -0.04 0.19 17 6 -0.10 0.06 -0.09 0.00 0.00 -0.01 -0.07 0.08 -0.19 18 6 0.10 -0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.11 0.33 19 6 -0.12 -0.00 0.11 0.00 0.00 -0.01 0.06 0.05 -0.19 20 6 -0.06 0.05 -0.09 0.00 -0.00 0.00 0.09 -0.08 0.17 21 1 0.39 -0.14 0.12 -0.01 0.00 0.00 -0.28 0.08 -0.01 22 1 0.44 -0.05 -0.24 -0.01 0.00 0.00 -0.22 0.07 -0.03 23 1 0.12 -0.03 -0.02 -0.00 0.01 -0.02 0.01 0.15 -0.46 24 1 0.41 -0.17 0.15 0.00 0.00 -0.00 0.25 -0.05 -0.05 25 1 0.41 -0.05 -0.19 0.01 -0.00 -0.01 0.30 -0.07 -0.06 26 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 27 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 28 1 -0.06 -0.00 -0.00 -0.01 0.01 0.01 0.23 -0.03 -0.06 64 65 66 A A A Frequencies -- 1631.0106 1639.6249 1718.0302 Red. masses -- 5.2714 5.4211 12.0488 Frc consts -- 8.2621 8.5867 20.9534 IR Inten -- 67.4674 1.5769 340.5388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.01 -0.00 0.05 -0.03 -0.00 2 6 0.04 -0.07 -0.01 0.01 -0.02 -0.00 -0.26 0.72 0.08 3 6 -0.17 0.08 -0.01 0.01 -0.01 0.00 -0.05 -0.11 0.00 4 6 0.27 -0.14 0.02 -0.02 0.01 -0.00 0.08 0.00 -0.00 5 6 -0.26 -0.01 -0.00 0.02 -0.00 0.00 -0.08 -0.03 0.00 6 6 0.13 -0.06 0.01 -0.01 0.01 -0.00 0.03 0.03 -0.00 7 6 -0.27 0.13 -0.01 0.02 -0.01 0.00 -0.04 -0.02 0.00 8 6 0.27 0.01 0.00 -0.02 0.00 -0.00 0.09 0.07 -0.00 9 1 -0.27 -0.23 0.02 0.02 0.02 -0.00 -0.14 -0.01 -0.01 10 1 0.26 -0.28 0.03 -0.02 0.02 -0.00 -0.05 -0.02 0.00 11 1 0.16 0.04 -0.00 -0.01 -0.00 0.00 0.02 -0.04 0.00 12 1 0.24 0.21 -0.02 -0.02 -0.02 0.00 0.08 0.04 -0.00 13 1 -0.32 0.30 -0.03 0.02 -0.02 0.00 -0.04 0.10 -0.01 14 8 -0.01 0.04 0.00 -0.01 0.01 0.00 0.18 -0.47 -0.06 15 6 -0.01 0.01 -0.01 -0.21 0.05 0.02 -0.03 0.02 0.01 16 6 0.01 -0.00 0.00 0.28 -0.04 -0.11 0.02 -0.01 -0.01 17 6 -0.02 0.01 -0.01 -0.25 0.09 -0.04 -0.01 0.00 -0.00 18 6 0.01 -0.01 0.01 0.13 -0.03 -0.01 0.01 -0.00 -0.00 19 6 -0.01 0.01 -0.00 -0.26 0.05 0.08 -0.01 0.00 0.00 20 6 0.02 -0.01 0.01 0.28 -0.10 0.06 0.02 -0.01 0.00 21 1 -0.03 0.01 -0.01 -0.31 0.16 -0.24 -0.02 0.02 -0.02 22 1 0.00 0.00 -0.02 0.23 0.01 -0.24 0.01 0.00 -0.01 23 1 0.01 0.00 -0.02 0.14 -0.04 -0.01 0.01 -0.00 0.00 24 1 0.03 -0.01 0.01 0.22 -0.13 0.20 0.01 -0.00 0.01 25 1 -0.01 -0.00 0.02 -0.32 -0.00 0.28 -0.02 0.01 0.02 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 27 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 28 1 0.07 0.02 0.00 0.02 0.02 0.03 -0.19 -0.09 -0.02 67 68 69 A A A Frequencies -- 2994.0005 3156.2631 3164.6648 Red. masses -- 1.0819 1.0875 1.0870 Frc consts -- 5.7141 6.3832 6.4140 IR Inten -- 47.4220 9.9311 0.4502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.06 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.01 0.01 -0.00 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 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.03 0.03 -0.06 -0.01 0.01 -0.02 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.01 0.00 -0.01 18 6 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.05 0.01 0.00 19 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.02 0.04 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 21 1 -0.00 -0.00 0.00 0.02 0.01 -0.04 -0.14 -0.04 0.25 22 1 0.00 -0.00 0.00 0.07 -0.06 0.11 -0.31 0.26 -0.53 23 1 0.00 0.00 0.00 -0.20 0.05 0.01 0.55 -0.14 -0.04 24 1 -0.00 0.00 0.00 0.21 0.07 -0.36 -0.08 -0.02 0.14 25 1 -0.01 0.01 -0.01 0.40 -0.35 0.68 0.16 -0.14 0.26 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.21 -0.64 0.73 0.01 -0.01 0.01 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3169.0309 3173.7081 3178.6894 Red. masses -- 1.0866 1.0906 1.0896 Frc consts -- 6.4292 6.4719 6.4863 IR Inten -- 0.1428 22.3696 13.0314 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 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 5 6 0.02 -0.03 0.00 0.00 -0.00 0.00 0.02 -0.05 0.01 6 6 -0.06 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 7 6 0.03 0.04 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.00 8 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 1 -0.06 0.14 -0.01 0.00 -0.00 0.00 0.10 -0.24 0.02 10 1 -0.32 -0.42 0.04 -0.00 -0.00 0.00 0.40 0.53 -0.05 11 1 0.68 -0.09 0.02 0.00 -0.00 0.00 0.11 -0.02 0.00 12 1 -0.17 0.41 -0.04 -0.00 0.00 -0.00 -0.26 0.62 -0.06 13 1 -0.05 -0.07 0.00 0.00 0.00 -0.00 -0.09 -0.12 0.01 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.03 0.01 -0.04 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.04 0.01 0.01 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.02 0.02 -0.03 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.19 0.06 -0.34 0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 0.23 -0.19 0.38 -0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 0.41 -0.10 -0.03 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 -0.29 -0.09 0.50 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 0.13 -0.12 0.22 0.00 -0.00 0.00 26 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3182.7338 3187.8951 3189.3142 Red. masses -- 1.0933 1.0936 1.0969 Frc consts -- 6.5254 6.5482 6.5739 IR Inten -- 33.6974 22.3788 15.0082 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 -0.01 -0.01 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.02 0.04 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.06 0.01 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.15 -0.35 0.03 -0.00 0.01 -0.00 10 1 -0.00 -0.00 0.00 0.18 0.24 -0.02 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 0.67 -0.09 0.02 -0.01 0.00 -0.00 12 1 -0.00 0.00 -0.00 0.19 -0.47 0.05 -0.00 0.01 -0.00 13 1 -0.00 -0.00 0.00 0.12 0.16 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 17 6 0.02 0.01 -0.04 -0.00 -0.00 0.00 -0.02 -0.01 0.03 18 6 0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.00 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.04 20 6 0.03 0.01 -0.05 0.00 0.00 -0.00 0.03 0.01 -0.04 21 1 -0.33 -0.10 0.58 -0.00 -0.00 0.01 -0.27 -0.08 0.47 22 1 0.08 -0.06 0.12 0.00 -0.00 0.01 0.24 -0.21 0.41 23 1 -0.41 0.11 0.03 0.01 -0.00 -0.00 0.50 -0.13 -0.04 24 1 -0.27 -0.08 0.47 0.00 0.00 -0.00 0.18 0.06 -0.33 25 1 0.09 -0.07 0.14 -0.00 0.00 -0.00 -0.06 0.05 -0.09 26 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3197.2691 3208.8048 3800.0178 Red. masses -- 1.0940 1.0925 1.0666 Frc consts -- 6.5891 6.6278 9.0744 IR Inten -- 15.3694 7.1581 77.6134 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 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 5 6 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 6 6 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.03 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.34 0.80 -0.07 0.01 -0.03 0.00 -0.00 0.00 -0.00 10 1 0.26 0.33 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.00 11 1 0.20 -0.03 0.01 -0.08 0.01 -0.00 0.00 0.00 0.00 12 1 0.03 -0.09 0.01 -0.10 0.24 -0.02 0.00 -0.00 0.00 13 1 0.06 0.08 -0.00 0.57 0.76 -0.05 -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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.05 -0.01 27 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.54 0.83 0.11 28 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1075.539130 7163.542582 7426.492053 X 0.999999 -0.001482 -0.000155 Y 0.001468 0.997864 -0.065313 Z 0.000252 0.065313 0.997865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08053 0.01209 0.01166 Rotational constants (GHZ): 1.67799 0.25193 0.24301 Zero-point vibrational energy 584659.3 (Joules/Mol) 139.73693 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.17 45.10 70.73 97.42 191.75 (Kelvin) 232.16 288.46 338.53 389.60 389.85 465.86 585.13 593.07 597.58 656.19 684.07 740.52 888.31 909.65 912.96 947.97 1004.12 1015.43 1024.70 1085.08 1137.82 1189.08 1231.19 1235.16 1245.38 1352.15 1375.03 1422.61 1432.69 1439.16 1452.07 1463.18 1465.35 1469.05 1491.11 1507.85 1512.29 1586.80 1591.69 1694.88 1701.15 1721.61 1726.59 1736.93 1763.68 1776.36 1882.96 1912.65 1940.86 1953.27 1999.32 2008.75 2130.95 2140.33 2194.48 2200.74 2321.08 2333.21 2346.66 2359.05 2471.86 4307.70 4541.16 4553.25 4559.53 4566.26 4573.43 4579.24 4586.67 4588.71 4600.16 4616.75 5467.38 Zero-point correction= 0.222685 (Hartree/Particle) Thermal correction to Energy= 0.236230 Thermal correction to Enthalpy= 0.237174 Thermal correction to Gibbs Free Energy= 0.180075 Sum of electronic and zero-point Energies= -691.146369 Sum of electronic and thermal Energies= -691.132824 Sum of electronic and thermal Enthalpies= -691.131880 Sum of electronic and thermal Free Energies= -691.188979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.237 52.254 120.175 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.415 Vibrational 146.459 46.292 45.801 Vibration 1 0.593 1.986 6.900 Vibration 2 0.594 1.983 5.742 Vibration 3 0.595 1.978 4.851 Vibration 4 0.598 1.970 4.219 Vibration 5 0.613 1.920 2.898 Vibration 6 0.622 1.890 2.534 Vibration 7 0.638 1.839 2.129 Vibration 8 0.655 1.787 1.838 Vibration 9 0.674 1.727 1.591 Vibration 10 0.675 1.727 1.590 Vibration 11 0.708 1.628 1.291 Vibration 12 0.771 1.456 0.938 Vibration 13 0.776 1.444 0.919 Vibration 14 0.779 1.437 0.908 Vibration 15 0.814 1.347 0.778 Vibration 16 0.832 1.305 0.722 Vibration 17 0.870 1.217 0.622 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.148333D-82 -82.828762 -190.720272 Total V=0 0.397302D+20 19.599121 45.128644 Vib (Bot) 0.451241D-97 -97.345591 -224.146507 Vib (Bot) 1 0.118403D+02 1.073363 2.471510 Vib (Bot) 2 0.660396D+01 0.819805 1.887670 Vib (Bot) 3 0.420554D+01 0.623822 1.436403 Vib (Bot) 4 0.304692D+01 0.483860 1.114130 Vib (Bot) 5 0.152838D+01 0.184231 0.424207 Vib (Bot) 6 0.125236D+01 0.097730 0.225031 Vib (Bot) 7 0.994356D+00 -0.002458 -0.005660 Vib (Bot) 8 0.835136D+00 -0.078243 -0.180161 Vib (Bot) 9 0.713410D+00 -0.146661 -0.337700 Vib (Bot) 10 0.712907D+00 -0.146967 -0.338405 Vib (Bot) 11 0.579244D+00 -0.237139 -0.546032 Vib (Bot) 12 0.436110D+00 -0.360404 -0.829860 Vib (Bot) 13 0.428497D+00 -0.368052 -0.847472 Vib (Bot) 14 0.424262D+00 -0.372366 -0.857405 Vib (Bot) 15 0.374145D+00 -0.426960 -0.983112 Vib (Bot) 16 0.353128D+00 -0.452067 -1.040923 Vib (Bot) 17 0.315142D+00 -0.501493 -1.154731 Vib (Bot) 18 0.237512D+00 -0.624315 -1.437538 Vib (V=0) 0.120862D+06 5.082292 11.702409 Vib (V=0) 1 0.123509D+02 1.091697 2.513726 Vib (V=0) 2 0.712286D+01 0.852655 1.963310 Vib (V=0) 3 0.473516D+01 0.675335 1.555016 Vib (V=0) 4 0.358767D+01 0.554812 1.277502 Vib (V=0) 5 0.210809D+01 0.323888 0.745780 Vib (V=0) 6 0.184848D+01 0.266816 0.614366 Vib (V=0) 7 0.161299D+01 0.207631 0.478089 Vib (V=0) 8 0.147337D+01 0.168312 0.387553 Vib (V=0) 9 0.137118D+01 0.137094 0.315671 Vib (V=0) 10 0.137077D+01 0.136964 0.315371 Vib (V=0) 11 0.126519D+01 0.102157 0.235226 Vib (V=0) 12 0.116347D+01 0.065755 0.151407 Vib (V=0) 13 0.115849D+01 0.063892 0.147118 Vib (V=0) 14 0.115574D+01 0.062861 0.144743 Vib (V=0) 15 0.112449D+01 0.050955 0.117327 Vib (V=0) 16 0.111213D+01 0.046154 0.106275 Vib (V=0) 17 0.109103D+01 0.037836 0.087121 Vib (V=0) 18 0.105354D+01 0.022653 0.052160 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.270779D+07 6.432614 14.811642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002698 0.000002527 -0.000001935 2 6 0.000000138 -0.000003101 0.000002260 3 6 -0.000000831 -0.000001336 -0.000001581 4 6 -0.000000961 0.000000053 0.000000492 5 6 0.000000285 -0.000001796 0.000000150 6 6 0.000000303 -0.000003365 0.000000206 7 6 0.000000429 -0.000003677 0.000000143 8 6 -0.000000381 -0.000003425 0.000000039 9 1 -0.000000281 -0.000003578 0.000000255 10 1 -0.000000307 -0.000005326 0.000000548 11 1 0.000000219 -0.000003671 0.000000395 12 1 0.000000130 -0.000001057 -0.000000524 13 1 0.000000225 0.000000118 -0.000000947 14 8 0.000000442 -0.000000479 -0.000000303 15 6 -0.000001029 0.000000146 0.000000475 16 6 0.000000597 0.000002811 -0.000000514 17 6 -0.000001304 0.000003095 -0.000001763 18 6 0.000000182 0.000001729 -0.000001017 19 6 0.000000456 0.000002254 0.000001361 20 6 -0.000000827 0.000002790 0.000000993 21 1 0.000000288 0.000001029 0.000002174 22 1 -0.000000317 0.000002348 0.000001643 23 1 -0.000000469 0.000003658 -0.000000648 24 1 0.000000315 0.000002871 -0.000002586 25 1 0.000000137 0.000001829 -0.000002458 26 8 -0.000000516 -0.000000369 0.000004267 27 1 0.000000549 0.000002460 0.000000603 28 1 -0.000000171 0.000001462 -0.000001724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005326 RMS 0.000001776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001724 RMS 0.000000506 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 --- 0.00070 0.00143 0.00270 0.00651 0.01477 Eigenvalues --- 0.01582 0.01697 0.01704 0.01738 0.01768 Eigenvalues --- 0.02034 0.02159 0.02317 0.02335 0.02467 Eigenvalues --- 0.02498 0.02660 0.02717 0.02846 0.02866 Eigenvalues --- 0.02870 0.02921 0.03629 0.05132 0.06634 Eigenvalues --- 0.07743 0.10794 0.10840 0.11330 0.11338 Eigenvalues --- 0.11844 0.11855 0.12352 0.12422 0.12732 Eigenvalues --- 0.12745 0.15739 0.17045 0.17552 0.18332 Eigenvalues --- 0.18762 0.19038 0.19304 0.19574 0.19598 Eigenvalues --- 0.19722 0.20261 0.20660 0.25224 0.27596 Eigenvalues --- 0.27670 0.29611 0.31135 0.32856 0.33335 Eigenvalues --- 0.35169 0.35419 0.35509 0.35587 0.35606 Eigenvalues --- 0.35736 0.35826 0.35842 0.36045 0.36534 Eigenvalues --- 0.37307 0.40636 0.40864 0.40973 0.41867 Eigenvalues --- 0.45287 0.45676 0.45692 0.45813 0.50106 Eigenvalues --- 0.50153 0.51944 0.79400 Angle between quadratic step and forces= 75.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019256 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92425 0.00000 0.00000 0.00001 0.00001 2.92426 R2 2.85611 0.00000 0.00000 0.00001 0.00001 2.85612 R3 2.70467 -0.00000 0.00000 -0.00002 -0.00002 2.70466 R4 2.07375 0.00000 0.00000 0.00000 0.00000 2.07376 R5 2.82095 -0.00000 0.00000 -0.00001 -0.00001 2.82095 R6 2.29848 -0.00000 0.00000 -0.00000 -0.00000 2.29848 R7 2.64561 -0.00000 0.00000 -0.00000 -0.00000 2.64561 R8 2.64780 0.00000 0.00000 0.00000 0.00000 2.64780 R9 2.62645 0.00000 0.00000 0.00000 0.00000 2.62645 R10 2.04249 0.00000 0.00000 0.00000 0.00000 2.04250 R11 2.63035 0.00000 0.00000 0.00000 0.00000 2.63035 R12 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R13 2.63446 0.00000 0.00000 0.00000 0.00000 2.63446 R14 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R15 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R16 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R17 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 R18 2.63501 0.00000 0.00000 0.00000 0.00000 2.63501 R19 2.63851 0.00000 0.00000 -0.00000 -0.00000 2.63851 R20 2.63150 0.00000 0.00000 0.00000 0.00000 2.63150 R21 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R22 2.62898 0.00000 0.00000 0.00000 0.00000 2.62898 R23 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R24 2.63333 0.00000 0.00000 -0.00000 -0.00000 2.63333 R25 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R26 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R27 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R28 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 R29 1.82506 0.00000 0.00000 0.00000 0.00000 1.82506 A1 1.97583 -0.00000 0.00000 -0.00002 -0.00002 1.97580 A2 1.84535 -0.00000 0.00000 -0.00001 -0.00001 1.84535 A3 1.85939 0.00000 0.00000 0.00001 0.00001 1.85940 A4 1.97325 0.00000 0.00000 0.00001 0.00001 1.97326 A5 1.88712 -0.00000 0.00000 -0.00000 -0.00000 1.88712 A6 1.91949 -0.00000 0.00000 0.00000 0.00000 1.91950 A7 2.06731 -0.00000 0.00000 0.00000 0.00000 2.06731 A8 2.10211 0.00000 0.00000 -0.00000 -0.00000 2.10210 A9 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A10 2.14300 0.00000 0.00000 0.00000 0.00000 2.14300 A11 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06209 A12 2.07779 0.00000 0.00000 -0.00000 -0.00000 2.07779 A13 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A14 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A15 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A16 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A17 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A18 2.09600 0.00000 0.00000 0.00000 0.00000 2.09601 A19 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A20 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A21 2.09481 -0.00000 0.00000 -0.00000 -0.00000 2.09481 A22 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A23 2.09616 0.00000 0.00000 0.00000 0.00000 2.09617 A24 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A25 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A26 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A27 2.10455 -0.00000 0.00000 -0.00000 -0.00000 2.10455 A28 2.09267 0.00000 0.00000 -0.00000 -0.00000 2.09267 A29 2.11285 -0.00000 0.00000 0.00000 0.00000 2.11285 A30 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A31 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A32 2.08883 0.00000 0.00000 0.00000 0.00000 2.08884 A33 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A34 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A35 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09163 A36 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A37 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A38 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A39 2.09690 -0.00000 0.00000 -0.00000 -0.00000 2.09690 A40 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A41 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A42 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A43 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A44 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A45 2.09417 0.00000 0.00000 0.00001 0.00001 2.09418 A46 1.88644 0.00000 0.00000 0.00001 0.00001 1.88645 D1 3.08334 0.00000 0.00000 0.00005 0.00005 3.08339 D2 -0.03926 -0.00000 0.00000 0.00002 0.00002 -0.03924 D3 -1.03044 0.00000 0.00000 0.00005 0.00005 -1.03039 D4 2.13016 0.00000 0.00000 0.00002 0.00002 2.13017 D5 1.01150 0.00000 0.00000 0.00006 0.00006 1.01156 D6 -2.11109 -0.00000 0.00000 0.00002 0.00002 -2.11107 D7 -1.75021 -0.00000 0.00000 0.00032 0.00032 -1.74989 D8 1.39340 -0.00000 0.00000 0.00030 0.00030 1.39370 D9 2.43499 0.00000 0.00000 0.00033 0.00033 2.43532 D10 -0.70459 0.00000 0.00000 0.00031 0.00031 -0.70428 D11 0.30552 0.00000 0.00000 0.00032 0.00032 0.30584 D12 -2.83406 0.00000 0.00000 0.00030 0.00030 -2.83376 D13 3.06385 0.00000 0.00000 -0.00013 -0.00013 3.06372 D14 -1.04831 -0.00000 0.00000 -0.00015 -0.00015 -1.04846 D15 1.06290 -0.00000 0.00000 -0.00014 -0.00014 1.06276 D16 -0.21046 -0.00000 0.00000 -0.00002 -0.00002 -0.21048 D17 2.95804 -0.00000 0.00000 -0.00003 -0.00003 2.95801 D18 2.91201 0.00000 0.00000 0.00001 0.00001 2.91202 D19 -0.20268 0.00000 0.00000 0.00000 0.00000 -0.20267 D20 -3.10599 -0.00000 0.00000 -0.00001 -0.00001 -3.10600 D21 0.03671 -0.00000 0.00000 -0.00002 -0.00002 0.03669 D22 0.00847 0.00000 0.00000 -0.00000 -0.00000 0.00847 D23 -3.13202 0.00000 0.00000 -0.00001 -0.00001 -3.13203 D24 3.11851 0.00000 0.00000 0.00001 0.00001 3.11853 D25 -0.02580 0.00000 0.00000 0.00001 0.00001 -0.02580 D26 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D27 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D28 -0.01276 -0.00000 0.00000 -0.00000 -0.00000 -0.01276 D29 3.13319 -0.00000 0.00000 0.00000 0.00000 3.13319 D30 3.12774 0.00000 0.00000 0.00000 0.00000 3.12775 D31 -0.00949 0.00000 0.00000 0.00001 0.00001 -0.00949 D32 0.00575 0.00000 0.00000 0.00000 0.00000 0.00575 D33 -3.13465 0.00000 0.00000 0.00001 0.00001 -3.13465 D34 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D35 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D36 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00548 D37 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D38 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D39 0.00261 -0.00000 0.00000 -0.00001 -0.00001 0.00261 D40 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D41 3.13461 0.00000 0.00000 0.00001 0.00001 3.13461 D42 3.13352 0.00000 0.00000 0.00000 0.00000 3.13352 D43 -0.00531 0.00000 0.00000 0.00001 0.00001 -0.00530 D44 3.13583 0.00000 0.00000 -0.00002 -0.00002 3.13581 D45 -0.00879 0.00000 0.00000 -0.00002 -0.00002 -0.00880 D46 -0.00774 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D47 3.13083 -0.00000 0.00000 -0.00000 -0.00000 3.13083 D48 -3.14127 -0.00000 0.00000 0.00002 0.00002 -3.14125 D49 0.00600 -0.00000 0.00000 0.00002 0.00002 0.00602 D50 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D51 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D52 0.00733 0.00000 0.00000 0.00001 0.00001 0.00733 D53 3.13981 0.00000 0.00000 0.00000 0.00000 3.13982 D54 -3.13124 0.00000 0.00000 0.00000 0.00000 -3.13124 D55 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D56 -0.00141 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D57 3.13550 -0.00000 0.00000 -0.00001 -0.00001 3.13550 D58 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D59 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D60 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D61 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D62 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D63 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D64 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D65 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D66 -3.14011 0.00000 0.00000 0.00001 0.00001 -3.14010 D67 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-6.255742D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4313 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4928 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2163 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0808 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3868 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3944 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3925 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0848 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3912 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3935 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0835 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3904 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.083 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9658 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.2064 -DE/DX = 0.0 ! ! A2 A(2,1,26) 105.731 -DE/DX = 0.0 ! ! A3 A(2,1,28) 106.5351 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.0587 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1238 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.9788 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4481 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4418 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.1009 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.7846 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.1494 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0485 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3078 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.486 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.2062 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1431 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7643 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0921 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9804 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9955 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.024 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9412 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1013 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9574 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5741 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.844 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5817 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.9013 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.0571 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0415 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.6502 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.6814 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.6681 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9838 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8421 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1721 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.6861 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1698 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1436 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2147 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0059 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7793 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.4219 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.59 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9872 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.0851 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 176.6623 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -2.2492 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -59.0396 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 122.0489 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 57.9548 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -120.9566 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -100.2795 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 79.8358 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 139.5146 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -40.3702 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 17.5052 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -162.3796 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 175.5457 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -60.0638 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 60.8996 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -12.0583 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 169.4834 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 166.8457 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -11.6126 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -177.96 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 2.1033 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.485 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.4516 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.6777 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -1.4784 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.1603 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.9958 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.7311 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.5185 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.2064 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.544 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.3295 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.6025 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.9209 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.1472 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.3141 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.7822 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.7539 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.1497 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) -0.559 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.5998 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 179.5372 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.304 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.6696 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -0.5035 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.4433 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.3836 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.9815 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 0.344 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.1327 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.5417 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.4198 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.898 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.4071 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.0711 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0809 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.651 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.5574 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1746 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.2274 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.8891 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9594 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.1571 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2012 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8744 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.915 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2419 -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 0.162802D+01 0.413802D+01 0.138029D+02 x 0.131589D+01 0.334466D+01 0.111566D+02 y -0.168195D+00 -0.427510D+00 -0.142602D+01 z -0.943716D+00 -0.239869D+01 -0.800116D+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 0.229940D+03 0.340735D+02 0.379119D+02 aniso 0.122633D+03 0.181723D+02 0.202194D+02 xx 0.287619D+03 0.426207D+02 0.474220D+02 yx 0.219933D+01 0.325907D+00 0.362621D+00 yy 0.179137D+03 0.265453D+02 0.295357D+02 zx 0.421695D+02 0.624887D+01 0.695281D+01 zy 0.158828D+02 0.235359D+01 0.261872D+01 zz 0.223063D+03 0.330545D+02 0.367781D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00039532 -0.08645954 -0.04564261 6 2.33968406 0.62077389 -1.65150618 6 4.88710475 0.48534504 -0.44731149 6 5.22532311 0.20422257 2.16148795 6 7.64240464 0.16932335 3.18848994 6 9.74565332 0.38522644 1.62372980 6 9.42907245 0.65016142 -0.97818751 6 7.01778362 0.71063764 -2.00304584 1 6.74910827 0.92779099 -4.01867128 1 11.06335421 0.81177885 -2.20000522 1 11.62810666 0.34524627 2.42787839 1 7.88433283 -0.03421830 5.21061803 1 3.61314060 0.00994715 3.40040001 8 2.09181965 1.30606405 -3.83140704 6 -2.46896613 0.27337105 -1.43493132 6 -3.92685873 2.42224345 -0.98751564 6 -6.20035963 2.78989041 -2.26062390 6 -7.04491811 0.99540083 -3.98632975 6 -5.60446376 -1.16321843 -4.43340170 6 -3.32921622 -1.51988748 -3.16869249 1 -2.21711732 -3.20202512 -3.51862899 1 -6.25469049 -2.56896561 -5.77304194 1 -8.81828351 1.27054671 -4.97219961 1 -7.31513571 4.46729356 -1.89153445 1 -3.28645998 3.81890303 0.36951269 8 0.40404512 -2.63858876 0.75370660 1 -0.95908146 -3.10349985 1.87468356 1 0.00711079 1.17985476 1.59656964 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162802D+01 0.413802D+01 0.138029D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162802D+01 0.413802D+01 0.138029D+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 0.229940D+03 0.340735D+02 0.379119D+02 aniso 0.122633D+03 0.181723D+02 0.202194D+02 xx 0.286611D+03 0.424713D+02 0.472557D+02 yx -0.128932D+02 -0.191057D+01 -0.212580D+01 yy 0.176419D+03 0.261427D+02 0.290876D+02 zx 0.422017D+02 0.625364D+01 0.695811D+01 zy 0.476921D+01 0.706725D+00 0.786337D+00 zz 0.226788D+03 0.336066D+02 0.373924D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\21- Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O2 benzoin D (PCM=ethanol)\\0,1\C,-0.0169810321 ,0.0479496515,0.0094430832\C,0.0023116951,-0.1705414748,1.5412664892\C ,1.3116850389,-0.0939336747,2.2540620433\C,2.5403437797,-0.0793390644, 1.5831104767\C,3.7306685889,-0.0495285945,2.3000069022\C,3.7080374448, 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The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 9 hours 27 minutes 56.8 seconds. Elapsed time: 0 days 0 hours 47 minutes 23.6 seconds. File lengths (MBytes): RWF= 666 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 21 22:42:23 2021.